smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccc(CN(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC	933227	OTRVSKCIWOUVHL-UHFFFAOYSA-N	548.639	3.074	0	40	KGAB	
COc1cc([C@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)cc(Br)c1O	6148090	DSIFNOXVZSIWPY-LBTNJELSSA-N	505.312	3.432	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N(Cc4ccccc4)S(C)(=O)=O)cc3)CC2)cc1	10288166	MAXSRZBCFFQUOW-UHFFFAOYSA-N	527.668	3.108	0	40	KGAB	
CC(C)[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1)C(=O)O	12865083	ZEUPDQHWXDSIGM-VXKWHMMOSA-N	514.623	3.068	0	40	KGAB	biogenic
CC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)NC1CCN(c2c(Cc3ccccc3)c(C)nc3ncnn23)CC1	13565547	KGZLUQLMBNIKLF-MHZLTWQESA-N	525.657	3.164	0	40	KGAB	
Cc1ccc(C)c(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC(C)(C)C)c1	19941158	PHWBVFFETOFDOU-NNIOICJLSA-N	515.632	3.056	0	40	KGAB	
COc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccccc2)cc1OC	20234164	DKIMQJUCFYVBLK-UHFFFAOYSA-N	525.627	3.257	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(F)c3)S(C)(=O)=O)cc2)c(OC)c1	59651975	BGGFRCWUXFLWNB-UHFFFAOYSA-N	537.591	3.048	0	40	KGAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c2C(=O)N2CCOCC2)C1	97963571	LTUBJSYBNHZSAM-UHFFFAOYSA-N	590.724	3.162	0	40	KGAB	
CCCCCn1nc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c2ccccc2c1=O	103058305	FJZUNZPOOPHJHB-UHFFFAOYSA-N	535.022	3.286	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	105500845	QRKYFRAHLIVWQX-WLJFKGHSSA-N	571.449	3.495	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	107803167	NTVHVLVURXNAOQ-YVVITCHPSA-N	521.639	3.351	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cccc(Cl)c3)S(=O)(=O)c3ccccc3)CC2)cc1	113634569	QOGLPZJGTWKIOT-UHFFFAOYSA-N	548.086	3.377	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222514867	VIXVQKLMMQDGSC-HNNXBMFYSA-N	530.872	3.340	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCCO)cc1	223091768	JMXOBWYUMPYZEJ-HHHXNRCGSA-N	572.127	3.319	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223666219	ISUNAOUNJODXSB-QFIPXVFZSA-N	529.659	3.342	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223949191	QGBNIZIFBYQVFN-QGZVFWFLSA-N	570.506	3.176	0	40	KGAB	
COc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224511441	PZLYTTRAWQZZQS-QFIPXVFZSA-N	517.692	3.473	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	224531572	SRGIPUFJGQPDAE-OAQYLSRUSA-N	510.056	3.367	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224721196	AVGJDCYPYPLOJU-INIZCTEOSA-N	528.444	3.296	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224834108	LUFSLNJNWDBEFU-OAHLLOKOSA-N	501.983	3.328	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224972558	IHWSPUAMPCIREL-OAHLLOKOSA-N	526.442	3.472	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225083452	JOMJQZCRJJURIL-FQEVSTJZSA-N	510.056	3.448	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225401211	LSZKKYJIBQQSGT-DLBZAZTESA-N	511.591	3.071	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225757684	CLVPOQHGVUPDNW-YADARESESA-N	519.664	3.192	0	40	KGAB	
CS(=O)(=O)N[C@H](CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21)c1ccc(Cl)cc1	225948802	VTWZNPHQZZAWDV-ZJSXRUAMSA-N	528.030	3.431	0	40	KGAB	
O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCSc1ncn[nH]1	226019744	SENNVUMLJODMEH-UHFFFAOYSA-N	500.433	3.211	0	40	KGAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)CN(Cc4ccc(F)cc4)S(C)(=O)=O)cc32)cc1	226062502	GHWIKBPQCQFEKS-UHFFFAOYSA-N	511.575	3.438	0	40	KGAB	
COc1ccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260751348	QHIBINMDDXNGKH-OAQYLSRUSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260915859	ZEQKOFXLKAKHTK-GOSISDBHSA-N	554.507	3.474	0	40	KGAB	
O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1	408542113	GSXCZGVOQCOOTN-UHFFFAOYSA-N	529.066	3.320	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1	409235865	CSYYLGZEMFNBER-UHFFFAOYSA-N	507.656	3.498	0	40	KGAB	
COc1cc([C@H](CC(=O)NCCCCCc2nnc3ccccn23)c2oc(C)cc(=O)c2O)ccc1O	524732000	SJJSHGQUIGTHKY-IBGZPJMESA-N	506.559	3.462	0	40	KGAB	biogenic
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CCC(c2ccncn2)CC1	643558849	UBTJKZFPZQCGBZ-UHFFFAOYSA-N	505.663	3.186	0	40	KGAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2)CCC(=O)N[C@@H](c2ccccc2)C(=O)N1	643572487	YFJDQMQUJKJQJW-VWYPKUQYSA-N	570.690	3.315	0	40	KGAB	
O=C(CN1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)NCc1ccc(F)cc1	1615125687	GHMQKYPBQIMXAU-ZXRKZBAXSA-N	576.713	3.123	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	680875	XTHQRZBCJQNVMF-IGSWSUAKSA-N	508.596	3.300	0	40	KGAB	
COc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3cc4c(cc32)OCO4)cc1Cl	8593955	TTYZDMNZYJJHMB-UHFFFAOYSA-N	561.938	3.291	0	40	KGAB	aggregator
Cc1cccc(NC(=O)CN2CCN(C(=O)CSCc3nc4sc5c(c4c(=O)[nH]3)CCC5)CC2)c1C	14246549	KZDRKFZPAPBFFG-UHFFFAOYSA-N	525.700	3.106	0	40	KGAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)nc1	25719690	HDVQFBCHTSIQMB-UHFFFAOYSA-N	514.673	3.425	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl	59924174	NROCMNXBZNQVTR-UHFFFAOYSA-N	566.057	3.423	0	40	KGAB	
COC(=O)C1=CN(CCN2C=C(C(=O)OC)C(c3ccccc3OC)C(C(=O)OC)=C2)C=C(C(=O)OC)C1c1ccccc1OC	97939978	IMECVLRHZODBPY-UHFFFAOYSA-N	632.666	3.430	0	40	KGAB	
CCn1c(COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)nc2cc(S(=O)(=O)N(C)C)ccc21	97982519	OHOYFFSXHGZFGM-UHFFFAOYSA-N	582.704	3.411	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)cc1OC	100277675	UGJPGKUQJZEJMG-IBVKSMDESA-N	580.667	3.386	0	40	KGAB	
CO[C@H]1O[C@H]2COc3ccccc3O[C@@H]2[C@H]2[C@@H]1N2C(c1ccccc1)N1[C@H]2[C@H](OC)O[C@H]3COc4ccccc4O[C@@H]3[C@@H]21	104169403	UNCAHPNWUZGUJZ-QMLTWZPBSA-N	586.641	3.213	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	215955719	QNRAGOHBNIHPPV-UHFFFAOYSA-N	536.459	3.191	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccccc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1	222706540	OUXDKOFRESRVRB-JOCHJYFZSA-N	523.655	3.191	0	40	KGAB	
Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21	222770182	PLKZYOSLRWSYRB-SANMLTNESA-N	537.638	3.171	0	40	KGAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)c(C)c1	222790913	NIWQWQYEPKIBBZ-SANMLTNESA-N	537.638	3.173	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	222852625	KZPDDUOEFAYDGF-SANMLTNESA-N	523.655	3.156	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	222878698	PPDAZBOALPPPGG-NRFANRHFSA-N	509.628	3.096	0	40	KGAB	
COc1ccc(CCNC(=O)[C@@H](c2ccccc2)N(Cc2ccc(OC)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223538342	YMWRSLZCXCXCSU-MUUNZHRXSA-N	553.681	3.024	0	40	KGAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224090220	VAYDEWIKXQMYRU-RUZDIDTESA-N	533.650	3.306	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225228608	OFXPGBBWBDOQOB-QZTJIDSGSA-N	505.612	3.126	0	40	KGAB	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)c1	248116432	BFDGTYNIQISKPM-RTAAPDIRSA-N	510.525	3.483	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2	260769312	YAVWDZRNYVWQTC-XMMPIXPASA-N	555.628	3.097	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	260892415	DBVWHTYZPIBVKH-ROUUACIJSA-N	601.507	3.398	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	260915915	GCXNVLVLEJUYCT-QPPBQGQZSA-N	502.681	3.330	0	40	KGAB	
Cc1ccc2c(c1)O[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)CN2S(=O)(=O)c1ccccc1	260919960	DZYCMSNYKCECTJ-KOSHJBKYSA-N	514.625	3.232	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccccc4OC)CC3)C2)cc1Cl	408636036	OWMCDHLVBDWWPJ-LJQANCHMSA-N	522.067	3.497	0	40	KGAB	
CCOC(=O)C(Sc1nc2ccc(NC(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)cc2s1)C(=O)OCC	408750529	OKQYDJKCKSVKOP-MWDDYTRKSA-N	504.586	3.345	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1I	408932275	BUGZKDHFTKIGDQ-ZFWDJNJRSA-N	692.528	3.362	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@H]1c1ccccc1OC	409108750	XXHULVVWCWODLN-SLTDHEAWSA-N	534.619	3.341	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	409156083	KMKNDQURWWLSJI-CCLVUABDSA-N	635.739	3.215	0	40	KGAB	
Cc1nc(-c2ccc(F)cc2)sc1C(=O)N(CC(=O)O)Cc1ccc(S(=O)(=O)N2CCOCC2)cc1	585268699	CSSBUWMPPMHHTM-UHFFFAOYSA-N	533.603	3.006	0	40	KGAB	
Cc1nnc([C@H]2CCCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)o1	643558882	UTXRPEBINFHNEU-HSZRJFAPSA-N	509.651	3.435	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCCCn2ccc(C(F)(F)F)n2)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)NC1=O	643568041	ISLOLZCVLQYCSA-AFESJLNVSA-N	656.706	3.248	0	40	KGAB	
O=C(c1ccc(Cl)cn1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578203	QMOTYYHHSOVPBL-LOSJGSFVSA-N	530.065	3.299	0	40	KGAB	
COCCN1C[C@H](O)C(C)(C)COCCC[C@H]2CN(Cc3cc(OC)c(OC)c(OC)c3)CC[C@H]2CC1=O	1534609749	KSJAGDIIMWKUOC-FXSPECFOSA-N	536.710	3.213	0	40	KGAB	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O	1534691129	ZVLOGFWPCWANJM-CDCCPESESA-N	769.026	3.415	0	40	KGAB	
O=C1CN2CCN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]2COc2ccc(-c3ccc(F)cc3F)cc2N1	1772594645	CIGIWMPHXQVSSF-LJQANCHMSA-N	517.529	3.477	0	40	KGAB	
COc1ccccc1N(CCOC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C1=NS(=O)(=O)c2ccccc21	709807	YGHGHZJRAUIGRX-IBGZPJMESA-N	519.579	3.247	0	40	KGAB	
Cc1c(-n2c(CCCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C	1414174	UNEMJGYGPZZZRI-UHFFFAOYSA-N	519.561	3.412	0	40	KGAB	
COc1ccc(CCNC(=O)CCn2c(SCc3cc(=O)n4ccccc4n3)nc3ccccc3c2=O)cc1OC	2973613	HEBVNBWAQNWOHK-UHFFFAOYSA-N	571.659	3.463	0	40	KGAB	
CC(C)(C)C(=O)OCOP(=O)(COC1(Cn2cnc3cnc(N)nc32)CC1)OCOC(=O)C(C)(C)C	3989271	JLKJXDOWBVVABZ-UHFFFAOYSA-N	527.515	3.235	0	40	KGAB	
CC[C@H](C)[C@H](C(=O)N1CCOCCN(C(=O)[C@@H]([C@H](C)CC)N2C(=O)c3ccccc3C2=O)CCOCC1)N1C(=O)c2ccccc2C1=O	4018393	TZHWBSASTNQSIK-XSHKJCDBSA-N	660.768	3.112	0	40	KGAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](CC(C)C)C(=O)NC2CCCCC2)cc1	6190469	SDQPZYGFMUCWSR-LJQANCHMSA-N	501.653	3.339	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(=O)(=O)N(C)C)c1	9694798	XCZJCEOHXDJMHR-UHFFFAOYSA-N	516.645	3.356	0	40	KGAB	
CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)s1	11726711	VYYGJUCIEUJRTG-UHFFFAOYSA-N	501.015	3.113	0	40	KGAB	
CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1	12521911	ZKPTWUCDMYGGNG-UHFFFAOYSA-N	510.591	3.047	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)cc1S(=O)(=O)N1CCCCC1	20460204	VZHODOZQSWBKGN-UHFFFAOYSA-N	507.634	3.106	0	40	KGAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4ccc(OC)cc4s3)cc2)CC1	38139111	GSWQXRLNEUMRHI-UHFFFAOYSA-N	589.740	3.366	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl	60028170	XBAMCKSHEGFZLS-UHFFFAOYSA-N	528.052	3.170	0	40	KGAB	
CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(CCOC)CCOC)cc3)n(CC)c12	100820407	DLYFBKWJRAYZTL-IZHYLOQSSA-N	521.661	3.146	0	40	KGAB	
COc1ccc(OC)c(-n2c(SCC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc3ccccc3c2=O)c1	103078736	NLQUUEBYCKAPJQ-UHFFFAOYSA-N	594.715	3.337	0	40	KGAB	
Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N2CCOCCOCCN(C(=O)[C@@H](CC(C)C)NS(=O)(=O)c3ccc(C)cc3)CCOCCOCC2)cc1	163999530	WMUBNVTYMDCYSH-LQFQNGICSA-N	797.050	3.127	0	40	KGAB	
C[C@H](C(=O)NCCc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222706746	PORJTNURNGSESV-HSZRJFAPSA-N	507.656	3.224	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCO2	222715899	SVMUATWMZCIEBV-AWEZNQCLSA-N	530.430	3.042	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1C	222778043	QCBRUCQVAKBZQG-UHFFFAOYSA-N	531.656	3.050	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222891479	WWELLKUPAQYDED-JOCHJYFZSA-N	510.056	3.301	0	40	KGAB	
O=C(NCCO)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223464408	IIRYKIIFNUSDQS-NDEPHWFRSA-N	553.656	3.078	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223763529	JAKXRCJCJYCLJA-AREMUKBSSA-N	581.691	3.356	0	40	KGAB	
CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	224304922	FFMIXBXXRMITIP-UHFFFAOYSA-N	575.684	3.385	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224963209	FFRDABREDPFVQF-DEOSSOPVSA-N	520.671	3.061	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	225504895	OTVLHQXKWZEXMY-SANMLTNESA-N	507.656	3.456	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCc1cccc(C(F)(F)F)c1)c1ccc(I)cc1	225767481	WEUHJXRISBHJHE-UHFFFAOYSA-N	512.291	3.392	0	40	KGAB	
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c2ccccc2O1	260740029	LDOFGOMTKCEKAM-HOFKKMOUSA-N	533.650	3.240	0	40	KGAB	
CCOc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(F)cc2)cc1	260910049	WJNZVNGTBHSFTB-NRFANRHFSA-N	500.548	3.376	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	408617177	IHUKNRJXPJPLRS-UHFFFAOYSA-N	514.556	3.333	0	40	KGAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(O)c(OC)c3)c2=O)=N1	409039124	WJVZKLWEJXSIHF-SQWSFHKJSA-N	576.412	3.117	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC	409106891	PAVWLKAWWXCPFF-YLKQWKBVSA-N	637.755	3.461	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	409154724	HJWPZJBPAOMNAL-YOKWNPFVSA-N	560.575	3.426	0	40	KGAB	
C=C(c1ccc(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C	575418595	VINSDXGLDYSZBG-RJKIJDSESA-N	524.610	3.455	0	40	KGAB	
CC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)NCCS(=O)(=O)N3CCCCC3)ccc21	643584142	VBIIVTFESZJENP-UHFFFAOYSA-N	506.713	3.275	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1F	1254598	MYSWQKZCPYCHNU-IGSWSUAKSA-N	524.570	3.261	0	40	KGAB	
CCCCCC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N1CCC(C(N)=O)CC1	4237037	OSKSCBRHVNESMJ-IOKADBLRSA-N	548.750	3.191	0	40	KGAB	biogenic,in-vitro
Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nnc1-c1ccccc1	12530115	HPSRSUFVXONSMZ-UHFFFAOYSA-N	507.641	3.261	0	40	KGAB	
CCCCCN(C(=O)CCC(=O)O[C@@H](C)C(=O)c1ccc(C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O	12868054	YYWZEKSSSPHSJW-IBGZPJMESA-N	514.623	3.345	0	40	KGAB	
C[C@H](C(=O)OCC(=O)c1cc2c3c(c1)CC(=O)N3CCC2)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O	13026907	SNCZHTRPSFXLTQ-LLVKDONJSA-N	501.322	3.239	0	40	KGAB	
COc1ccc(-c2nc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C(C)=O)CC4)c3)sc2C)cc1	13137930	RCMBBUVIADAWER-UHFFFAOYSA-N	514.629	3.232	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	19940327	ZFHMESOFPBKXCG-OZXSUGGESA-N	517.609	3.361	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O	32966601	JZIPOJFPSUMEFP-SANMLTNESA-N	508.962	3.366	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59851788	GQIXQOGDGFMCLQ-UHFFFAOYSA-N	543.667	3.357	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	100305720	QJYBLMXVHDXOOP-MEVAHUFZSA-N	543.601	3.323	0	40	KGAB	
O=C(NCC(=O)N(Cc1ccc2c(c1)OCO2)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1cccs1	100414863	RRLWZDIQOOHAJR-HFZDXXHNSA-N	535.622	3.272	0	40	KGAB	
COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c1OC	100468798	JMXBHPOMQZFNOX-DEOSSOPVSA-N	545.702	3.018	0	40	KGAB	
CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc1)n2CC(=O)OC	100876181	LNFVCRZKGZSGOY-FXBJPLKTSA-N	573.693	3.460	0	40	KGAB	
O=C(Nc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)n1)c1cccc(S(=O)(=O)N2CCCC2)c1	102939421	NIQITYNCOMHUKX-UHFFFAOYSA-N	583.692	3.155	0	40	KGAB	
CSCC[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12	103013222	GLPSZJCTYPQYIM-YXNAGBDRSA-N	566.683	3.349	0	40	KGAB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)C2=O)cc1	103037665	UURQSSRIAMUJDP-XDJHFCHBSA-N	535.669	3.010	0	40	KGAB	
Cc1ccc(S(=O)(=O)N/N=c2\c(=N\NS(=O)(=O)c3ccc(C)cc3)c3cccc4cccc2c43)cc1	104112272	WKDHXLDQDUCMHF-ZQZMJUSDSA-N	518.620	3.074	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	107594851	WMSUUMSYJCSKAM-XQAWFANUSA-N	566.632	3.058	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Oc2c(Br)cc(Br)cc2Br)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	150387273	QQLSQKBJOXHUDS-LGKHCZOZSA-N	661.090	3.436	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1	217505030	QBXTWRTXUYHOGT-DDOAZUFRSA-N	562.667	3.012	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222682654	NBZFQIVEFBDKHD-LJQANCHMSA-N	526.442	3.470	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	222820493	VSWNLDRLUOPUGO-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223937142	URHAJIKYBFCXDS-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224175644	GITLQWSSFVZALZ-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(CN4CCOCC4)cc3)Oc3ccc(C)cc32)cc1	224574214	GGBNKWNKQNZVNU-NDEPHWFRSA-N	551.665	3.109	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224749441	LEZHHABKHVNGGD-KRWDZBQOSA-N	580.501	3.420	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225138657	SNCAOCGDZOETJY-QGZVFWFLSA-N	518.035	3.351	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21	226066068	OJAKOCUFXCBPSM-QHCPKHFHSA-N	544.029	3.080	0	40	KGAB	
CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O	260722632	QXNIFNWUIQTNSC-XMMPIXPASA-N	572.083	3.216	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260964324	ZSPDEDAJTHATQL-GOSISDBHSA-N	554.507	3.413	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)cc1	408927502	WDUIXLUDYKMRHJ-QGZVFWFLSA-N	503.602	3.289	0	40	KGAB	
CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1	408939777	UIKUJADMAMCXJP-BJYRUZDYSA-N	508.596	3.214	0	40	KGAB	
CCOC(=O)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1	409016614	QUOUMCTVAXMTPN-QXHVWWCLSA-N	580.659	3.009	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC	409019604	UUNLLNSQRXKIIV-YBFXNURJSA-N	607.401	3.472	0	40	KGAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cccc(I)c3)c2=O)=N1	409031804	BJMNTSRMYAALEB-MTGKDYNDSA-N	530.387	3.403	0	40	KGAB	
CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1ccc(I)cc1	409151114	GPFVXOOPVNDHFU-UHFFFAOYSA-N	535.411	3.492	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(I)c1OCC(=O)OC	409203571	XNGKPDDVISIAGD-LICLKQGHSA-N	536.322	3.335	0	40	KGAB	
Cc1nccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](CC(C)C)NC(=O)C2)n1	643556214	GWXXAICDJGZRTD-IBGZPJMESA-N	502.015	3.014	0	40	KGAB	
COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)CCN(C)c2ccccc2OC)Cc2ccccc21	643557947	BBVOTRXGXUVHEQ-UHFFFAOYSA-N	552.716	3.414	0	40	KGAB	
CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1	915140	HGXMOJSMGLTOEJ-UHFFFAOYSA-N	507.568	3.500	0	40	KGAB	
COC(=O)c1c(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@H](C)C2	1917131	XSGPRBYKWVLBIO-QKKBWIMNSA-N	512.584	3.462	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)CSc2nnnn2-c2cc(C)ccc2C)sc(C)c1C	3433787	KVCAQKADHLZGSM-UHFFFAOYSA-N	503.606	3.408	0	40	KGAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)c2C(N)=O)C1	4177800	GTYRRWBZIJNGSP-HOTGVXAUSA-N	548.687	3.281	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N	6445443	NYXSFBAJYRKAJL-QFIPXVFZSA-N	518.599	3.408	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)cc1	7061039	RYYXKPXHIZKLJC-SVEHJYQDSA-N	602.623	3.329	0	40	KGAB	
COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4cc(OC)ccc4OC)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN23)cc1	8770722	QKHAKCBSXYIUTO-SSUZURRFSA-N	511.534	3.474	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(N[C@@H](C(=O)NC[C@H]2CCCO2)c2cc(OC)c(OC)c(OC)c2)cc1	13028274	UGHBOJOPCSCHIG-HYBUGGRVSA-N	535.663	3.191	0	40	KGAB	
COc1cc(C(=O)N[C@@H](CCSC)C(=O)Nc2ccc(N3CCOCC3)cc2)cc(OC)c1OC	13137412	PFJYZIOGFRGIKN-FQEVSTJZSA-N	503.621	3.039	0	40	KGAB	
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)Nc1cc(S(=O)(=O)N3CCCCC3)ccc1Cl)C2=O	72138343	KSMBZZBMFJTRQJ-MRDQGFSESA-N	583.107	3.133	0	40	KGAB	
CCOC(=O)C[C@@H]1C(=O)NCCN1C[C@H]1C(=O)C2(c3ccccc31)N(Cc1ccccc1)CCN2Cc1ccccc1	97965935	ZCTSFEOWFIXHEF-PQHLKRTFSA-N	566.702	3.277	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1)c1ccc2c(c1)OCCO2	112256253	ZZIJUDXBDZKQMD-UHFFFAOYSA-N	545.639	3.362	0	40	KGAB	
O=S(=O)(O)c1ccc(C(c2ccc(S(=O)(=O)O)cc2)(c2ccc(S(=O)(=O)O)cc2)c2ccc(S(=O)(=O)O)cc2)cc1	164323326	LOTMECWQMVXSSA-UHFFFAOYSA-N	640.691	3.056	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222468494	CUXATYLKJYBCGX-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
C[C@@H](C(=O)NCc1ccccn1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222736125	HIASLBUMECNDJX-NRFANRHFSA-N	520.655	3.189	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222881285	XUGZELIKQYRGRB-MHZLTWQESA-N	595.718	3.399	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223016989	UIHNPWMYDAQJFR-KRWDZBQOSA-N	568.490	3.277	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223442841	IJCQGKQKYOHBFN-OAQYLSRUSA-N	503.665	3.412	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223556855	VQVPZPOXUJRZNP-QFIPXVFZSA-N	545.702	3.380	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224005814	WUPPZPFPTADILP-QHCPKHFHSA-N	507.628	3.324	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224087075	MBJCAKRPRNZDEZ-GOSISDBHSA-N	524.481	3.405	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224471083	LANUAZIYJDTLNM-LJQANCHMSA-N	526.442	3.472	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(F)c(F)c1	224788787	ZVPOSRNOYCDRIW-UHFFFAOYSA-N	515.604	3.324	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224863323	JNDWNIYDUCZFES-MRXNPFEDSA-N	575.444	3.140	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	224919809	IPPDPXWGQBTSLM-HSZRJFAPSA-N	503.665	3.349	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225191301	NUPXYINPFJSFAQ-RTBURBONSA-N	509.072	3.285	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225194596	MTBNDLWMIVVGPW-QZTJIDSGSA-N	527.062	3.424	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225297393	ITCFLJMOVXATLV-LSDHHAIUSA-N	526.442	3.470	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1	260753513	ZGKHEBDVZTYHMX-WXVAWEFUSA-N	549.649	3.207	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260797283	PFBJRBOGVQLQMZ-HXUWFJFHSA-N	501.649	3.246	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	261024797	WKTPKOKGBLHMIS-OALUTQOASA-N	507.628	3.241	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)CC1	409190704	VJZOYZCGQCQEDF-UHFFFAOYSA-N	523.611	3.011	0	40	KGAB	
CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)[C@@H]3CN(c4cccnc4)CCN3)CC2)C1=O	643560973	QZWZBXYXJHOVDR-SANMLTNESA-N	519.690	3.123	0	40	KGAB	
C[C@H](Cn1cc(Cl)cn1)C(=O)N1CCC2(CCCCNC(=O)c3ccccc3OCCN(C)C2=O)CC1	2037884814	JVMAALBDSRBSPO-HXUWFJFHSA-N	530.069	3.233	0	40	KGAB	
CCOC(=O)C1=C(N)OC(C)=C(C(=O)OCc2ccccc2)[C@@]12C(=O)Nc1ccc(Br)cc12	1254734	ZQGOKGIIFIULLT-XMMPIXPASA-N	513.344	3.420	0	40	KGAB	
Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(=O)n(-c2ccccc2)n1C	2643283	PKUXEJQLRAYYHY-OAQYLSRUSA-N	574.659	3.415	0	40	KGAB	
Cn1c(N)c(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c(=O)n(C)c1=O	3319727	ISASUWKQQNDLJV-UHFFFAOYSA-N	504.616	3.186	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1	6462128	GHMKEOXIMAMOKP-HXUWFJFHSA-N	529.619	3.436	0	40	KGAB	
CC(=O)O[C@H](C(=O)Nc1ccccc1Cl)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccccc1Cl	8429865	BLRLNZSXWVWNBW-ZJZGAYNASA-N	597.404	3.297	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CCCC2)c(OC)c1	12480255	KBCMWUTURLOWLG-JIPXPUAJSA-N	521.618	3.256	0	40	KGAB	
Cc1cc(I)ccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1	20453457	RRNLYRPVILGHGT-INIZCTEOSA-N	506.749	3.419	0	40	KGAB	
COc1ccc(CN2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	20611016	DQGWYEUEMBFIPM-YRIIQKNPSA-N	506.562	3.340	0	40	KGAB	biogenic
CCCCn1c(N)c(N(CC(C)C)C(=O)[C@@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)c(=O)[nH]c1=O	38140315	HLKSSBUQDLXMRG-OAHLLOKOSA-N	534.708	3.145	0	40	KGAB	
CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3cccc(OC)c3)[nH]c2=O)cc1	46016386	GRSTXKQPBKFSPT-UHFFFAOYSA-N	501.630	3.362	0	40	KGAB	
O=C(NCCCCCCNC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	59608791	JQFURYYHBCZOHE-UHFFFAOYSA-N	608.740	3.059	0	40	KGAB	
CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=S)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)CC2)cc1	97948491	KOGNYFATCQYJJQ-UHFFFAOYSA-N	574.754	3.278	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C\c3ccc(N4CCN(C)CC4)o3)c2=O)=N1	97958629	GTZRNRGODSMGES-BDPRQDHOSA-N	545.690	3.280	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2ccccc2)cc1	97985079	MGVJNOCJRNXQEC-UHFFFAOYSA-N	664.766	3.126	0	40	KGAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(Br)cc4Cl)o3)[C@@H]2SC1	101571562	YYPNBPDEMMBTQZ-UTKZUKDTSA-N	585.816	3.190	0	40	KGAB	
O=c1cc(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)nc2sc(-c3ccccc3Cl)nn12	102350073	CFUKSGSCIMMWCP-UHFFFAOYSA-N	538.001	3.256	0	40	KGAB	
COc1ccc(CNC(=O)CC[C@@H]2N=C3c4ccccc4N=C(SCC(=O)NCc4ccco4)N3C2=O)cc1	102741197	MMRIYQFATYJJOT-QHCPKHFHSA-N	545.621	3.393	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CS(=O)(=O)N4CCOCC4)cc3)cc2)cc1	216398390	ARVPWEZAKDVSBZ-UHFFFAOYSA-N	529.640	3.210	0	40	KGAB	
O=C(NCCN1CCOCC1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223328962	RUBNLRMFEHZCFG-YTTGMZPUSA-N	604.773	3.278	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223672145	FMQKBLOEENMNAV-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224091291	GZOIZUYFYVLFOB-SFHVURJKSA-N	571.481	3.247	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CCCN(Cc2ccc(F)cc2)C1	224414815	SIDDJBMCEVHBJD-QFIPXVFZSA-N	503.640	3.408	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	225199042	FVEJNLBUIXGLLJ-HXUWFJFHSA-N	585.679	3.080	0	40	KGAB	
CN1CCN(C(=O)C[C@]2(COc3ccccc3)CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)CC1	257246869	IWEWXWDFIUJYNX-RUZDIDTESA-N	550.519	3.463	0	40	KGAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)C1	260743206	OFYYRYBOELNKLF-QFQXNSOFSA-N	567.639	3.346	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	408619190	MYVGHVOILQKNAP-UHFFFAOYSA-N	562.572	3.481	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1	408702154	KDTGOEOXEZIGQZ-UHFFFAOYSA-N	509.650	3.153	0	40	KGAB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1I	409012608	KSDFFIHZUOQGCC-KGENOOAVSA-N	621.453	3.228	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccc(Cl)cc1	409018910	YNBSUMSDLOAPEY-ACXWWXGRSA-N	535.025	3.442	0	40	KGAB	
CCOC(=O)COc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409030361	CVXBGYDVJFJQMM-OBVMJLIASA-N	571.051	3.402	0	40	KGAB	
COC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1I	409067796	RGGNIQTYGBUZOC-CXUHLZMHSA-N	510.259	3.075	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccccc1OC	409095312	HCYRXKHQFPAJCR-ZMIGGIFCSA-N	521.639	3.129	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(Br)c3O[C@H](C)C(=O)O)C2=O)o1	409400289	NROFICUXAHQZPK-WFNNLQEBSA-N	527.711	3.427	0	40	KGAB	
Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[C@@H](CN4Cc4ccc(OC(F)(F)F)cc4)NC3=O)O2)cn1	514287638	SFSKBFBTGTUXKP-PANNHSDGSA-N	643.663	3.166	0	40	KGAB	
CCCc1cnc(Nc2cc(C)nc(C3CCN(C(=O)[C@@H]4[C@H]5C=C[C@@]6(CN(C)C(=O)[C@H]46)O5)CC3)n2)s1	585263447	JYIIVTZVIGDEQK-KKSJDHSTSA-N	508.648	3.055	0	40	KGAB	
COc1cc(NC(=O)CN2CCC3(CC=CC[C@@H]4COCC[C@@H]4NC(=O)[C@@H](CC(C)C)NC3=O)CC2)cc(OC)c1	2037879597	GNTRXEKHJHWPNA-VYCLJVNGSA-N	570.731	3.127	0	40	KGAB	
CSc1cccc(NC(=O)N[C@H]2CCN(C(=O)CC(C)(C)C)[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(N)=O)c1	4200989	DLQIISCDHWDNGC-ZDXQCDESSA-N	539.702	3.149	0	40	KGAB	biogenic,in-vitro
O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCn2c1nc1ccccc12	6144071	RNIHCPXCBDJLHW-UHFFFAOYSA-N	505.575	3.347	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CCCN3CCOCC3)[C@@H](C(=O)NC3CCCCC3)c3cccs3)n2)cc1	7060467	KIWRDHBUVRBHAZ-HHHXNRCGSA-N	581.743	3.151	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	8443646	ZGOZXYGLUYDAGO-BJJGPXNVSA-N	634.448	3.236	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)COc1ccc(C(=O)OCC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1OC	12648862	CFAXSKGKZSYWHA-HOTGVXAUSA-N	520.966	3.167	0	40	KGAB	
Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccccc5)CC4)cc3C2=O)c1	13137843	SHGLVUMZPUUGHJ-UHFFFAOYSA-N	503.580	3.251	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	60060150	GMFMJGBHHVPHRY-UHFFFAOYSA-N	542.079	3.173	0	40	KGAB	
Cc1c(O)cccc1C(=O)N[C@@H](CS(=O)(=O)c1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C	77311608	CKCOHFQEUWGPMO-HKWSIXNMSA-N	599.794	3.429	0	40	KGAB	in-vitro
CC1(C)C[C@@H](NC(=O)CSc2nnnn2-c2ccccc2)C[C@@](C)(CNC(=O)CSc2nnnn2-c2ccccc2)C1	96022123	KOTDICDAMJYQNG-PIIWDFAUSA-N	606.782	3.340	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1OC	100335728	QRBDQJVUJNRGAM-LGGPFLRQSA-N	573.606	3.247	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4C)sc3n2)CC1	102349874	IXOXFZRBMVLXOJ-UHFFFAOYSA-N	546.074	3.295	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(Br)cc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	150424058	PHGHKHVDCGNPQE-OBBCHVIHSA-N	637.432	3.042	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(F)c(Cl)c1	216317682	LFHVJXDITXOIKF-UHFFFAOYSA-N	512.972	3.080	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222584855	PMXHMUWSVIJULR-JOCHJYFZSA-N	509.072	3.285	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223299801	NEOKWZPVHPKYPB-IBGZPJMESA-N	546.473	3.330	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	225106153	YHKNFUBUXLCOTQ-SFTDATJTSA-N	503.665	3.492	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225150204	JTHRFHIDVQOVDI-XMMPIXPASA-N	501.649	3.297	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225379152	YSNSPECZHLVAOR-JOCHJYFZSA-N	511.591	3.073	0	40	KGAB	
O=c1cc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)oc(CN2CCN(Cc3ccccc3Cl)CC2)c1O	257198629	FASDYCSTEDYWDX-RBBKRZOGSA-N	537.060	3.098	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260737208	LLEJAGLFHDLCLE-QGZVFWFLSA-N	540.480	3.166	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260880021	BVCHHASIBDDNCK-SFTDATJTSA-N	503.665	3.410	0	40	KGAB	
Cc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260907855	XFADOKGBLJWRAN-GOSISDBHSA-N	524.481	3.465	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@H]1c1cccc(OC)c1	409155618	LUWAAAOVIYZFLC-YMFQVDJJSA-N	500.523	3.408	0	40	KGAB	
CCOc1cccc(C(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)c1	585284812	JHLMKVNURZSTMW-SANMLTNESA-N	502.995	3.278	0	40	KGAB	
COc1ccc(-c2coc3cc(O[C@H](C)C(=O)O[C@H](C)C(=O)O)cc(O[C@@H](C)C(=O)O[C@H](C)C(=O)O)c3c2=O)cc1	2060993752	MKZQAVAJLTZSEG-FPCVCCKLSA-N	572.519	3.036	0	40	KGAB	
CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C)C3)cc1	3006931	SQVUIAJCKMKGPK-UHFFFAOYSA-N	506.694	3.390	0	40	KGAB	
CC(C)(C)c1ccc(Cn2nnc3c(=O)nc(C4CCN(S(=O)(=O)c5ccc6c(c5)OCCO6)CC4)[nH]c32)cc1	6161778	YBZMZFCCKQMHDM-UHFFFAOYSA-N	564.668	3.200	0	40	KGAB	
CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1	14189530	YMFBPPBSWXAKED-HHHXNRCGSA-N	524.643	3.362	0	40	KGAB	
CCCn1nc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(OC)c(OC)c3)C2=O)c2ccccc2c1=O	33416019	RHYSAHCAVHDLDH-RCCKNPSSSA-N	522.583	3.290	0	40	KGAB	
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1[C@@H](CCC(=O)O)C(N)=O	49181435	QARZACKHGQBZLP-QTFQXRIKSA-N	518.994	3.304	0	40	KGAB	biogenic,in-vitro
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(Br)cc5)[C@H]34)[C@@H]2C1=O	101175143	DOIPUUDPLMDXBJ-NEIQABSWSA-N	535.441	3.145	0	40	KGAB	
CC[C@H](SC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCCc3ccccc3)C(=O)N12)C(=O)NCCCOC	102740315	OXNZILJLZAQGJG-RPWUZVMVSA-N	549.697	3.449	0	40	KGAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c1	103140288	LZBFIGLTHLLDJX-MHZLTWQESA-N	536.610	3.316	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	216230334	ZEWRQAHITDAZPX-UHFFFAOYSA-N	643.700	3.146	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223168578	ALRGPRKBADTPDH-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223313968	PEBXPSJKMPXPTH-IBGZPJMESA-N	544.457	3.432	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	223401030	XJGRTRSTHVMLNN-QHCPKHFHSA-N	503.665	3.312	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	223508374	NTEZNKBAQKQROM-PPTMTGTBSA-N	637.755	3.160	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224197961	GOKIVQUVKWYVQG-FQEVSTJZSA-N	510.056	3.367	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224209382	PYYVOBUHBPIHQA-QFIPXVFZSA-N	517.648	3.213	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224343946	URFJQRAJTIVINF-FQEVSTJZSA-N	513.035	3.035	0	40	KGAB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O	224409922	GUXKLJPGVKXROQ-RUZDIDTESA-N	551.731	3.218	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	225504863	OTVLHQXKWZEXMY-AREMUKBSSA-N	507.656	3.456	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1	245229793	FTBHQZYJJZPFRR-HTGNBFMQSA-N	501.583	3.488	0	40	KGAB	
CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@H](O)[C@]1(C)O[C@@H]41	263584227	NEWMWGLPJQHSSQ-LTOGVACCSA-N	676.844	3.029	0	40	KGAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408831746	RWIDFGLVGZYYRY-MBGNVJMVSA-N	567.973	3.424	0	40	KGAB	
O=C(O)COc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1I	408902615	LBDOUFFMNSHMIW-AUWJEWJLSA-N	557.163	3.287	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	409120401	ZHXQJRPBRVPAMX-VFJWVMJUSA-N	598.475	3.290	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)ccc1OCC(=O)N1CCOCC1	409202584	USBAEPUKVLGTTD-BKUYFWCQSA-N	590.452	3.370	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4cccc(C(=O)O)c4)c(OC)c3)C2=O)o1	409399844	NPHRJLKGIXJKTO-YBFXNURJSA-N	506.467	3.445	0	40	KGAB	
Cc1nonc1CC(=O)N1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N(C)Cc2ccccc2)C1	585284208	HOHREYYRRZDCDD-SANMLTNESA-N	512.994	3.299	0	40	KGAB	
COc1ccc([C@H](C(=O)NCc2ccc(F)cc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1	7059833	JPVUVWHOJGHVLQ-JOCHJYFZSA-N	537.573	3.265	0	40	KGAB	
CC(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	8791043	LAFKIFLHLLIPDU-NHCUHLMSSA-N	503.640	3.322	0	40	KGAB	biogenic
COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN23)cc1	9109129	FPVBIUUXEHHGPU-SSUZURRFSA-N	509.518	3.228	0	40	KGAB	
C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	38139611	HVCOJAYYABUCJN-KRWDZBQOSA-N	538.464	3.476	0	40	KGAB	
COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@H]4CCCO4)CC(=O)N32)cc(OC)c1OC	43741156	GKZSVBLZGICNGG-FQHLQPMKSA-N	505.571	3.058	0	40	KGAB	biogenic
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)c(C)c2)cc1C	59852113	OPPHHSYIFPZTMF-UHFFFAOYSA-N	545.683	3.358	0	40	KGAB	
C/C=C1C(=C/c2[nH]c(/C=c3\[nH]/c(=C/C4=NC(=O)C(CC)=C4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)/NC(=O)[C@@H]/1C	60120917	NNMALANKTSRILL-LXENMSTPSA-N	586.689	3.364	0	40	KGAB	
C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)C[C@H]6C(C)(C)[C@H](O[C@H]7OC[C@@H](O)[C@@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O	79216667	MKQCLTNEQAMHGK-XYCUSNARSA-N	620.824	3.121	0	40	KGAB	biogenic
CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2-c2ccccc2)cc1	97961640	XHKPGCPCGCHNLO-UHFFFAOYSA-N	576.704	3.129	0	40	KGAB	
CCOc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)ccc1O	100336236	WBTISXKLEMDOOP-RCRUUEGKSA-N	587.633	3.330	0	40	KGAB	
O=C(CN1CCOCCOCCN(CC(=O)N[C@H](CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)CCOCCOCC1)N[C@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	150391872	PPPJLVQKJXETRC-AWSIMMLFSA-N	969.098	3.394	0	40	KGAB	biogenic
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	222928007	ZVIAANFPTPSEIB-HSZRJFAPSA-N	509.628	3.444	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223435219	OVZODTXZXYIQCT-NRFANRHFSA-N	535.638	3.433	0	40	KGAB	
Cc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224194578	OWYBYHUGSRWPTE-NRFANRHFSA-N	531.675	3.459	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224616963	UHKMYRLMEOXWSB-DEOSSOPVSA-N	545.702	3.379	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224836697	HFRYIDHTBKNQQG-QGZVFWFLSA-N	513.035	3.035	0	40	KGAB	
Fc1ccc(C2(CNC(=S)Nc3nc(N4CCOCC4)cc(N4CCOCC4)n3)CCCC2)cc1	225976891	PXYQXQPTZFMEBZ-UHFFFAOYSA-N	500.644	3.087	0	40	KGAB	
CCN1CCN(CC(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)CC1	257276734	NUWZBWNLRHKCPH-HHHXNRCGSA-N	505.103	3.368	0	40	KGAB	
Cc1ncc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)CC2)c(C)n1	257290571	QDLPWWTXJMSEFV-UHFFFAOYSA-N	500.043	3.212	0	40	KGAB	
CCN1C[C@@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@]34[C@H]2[C@@H](OC)[C@]2(OCO[C@]25C[C@@H](OC)[C@@H]2C[C@@H]3[C@@H]5[C@@H]2OC)[C@@H]14	257466090	KOWWOODYPWDWOJ-DMFMUNPDSA-N	694.822	3.055	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	260747549	AKNMRFOUKIIFBP-OAQYLSRUSA-N	543.686	3.133	0	40	KGAB	
Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)c1	260823011	DTSIRVONZAEDCE-XMMPIXPASA-N	507.612	3.035	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260852127	DUCMCBUYAGNXDW-QGZVFWFLSA-N	540.480	3.166	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260858681	AUPAHMOCPHLESM-GOSISDBHSA-N	601.507	3.255	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260861158	BNVXVSYRFOSQPM-GOSISDBHSA-N	601.507	3.255	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261088010	SQCSMEJTVAQYMR-MOPGFXCFSA-N	553.523	3.394	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(C(C)=O)c3)S(C)(=O)=O)cc2)cc1	408546073	QGRUFVNJBARYNL-UHFFFAOYSA-N	545.639	3.493	0	40	KGAB	
CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1	408659458	SMGBEPCLWGDVES-GOSISDBHSA-N	516.392	3.249	0	40	KGAB	
COc1ccc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n21	409158926	YPIOVSDYSIPSNJ-ZUCAMLDZSA-N	626.131	3.086	0	40	KGAB	
CCC(CC)C(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](/C=C\COc3ccccc3C1)C2	514287650	UQOJIQIXLRVZQU-JZODFCAHSA-N	511.663	3.114	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)cc1OCCn1ccnc1C	585271061	GHDVASKGPDPNSE-LJAQVGFWSA-N	522.646	3.062	0	40	KGAB	
CCn1c(=O)oc2cc(NC(=O)CN3CCC4(CCCCNC(=O)c5cccc(C)c5OCCCNC4=O)CC3)ccc21	643556986	TUJUJSLVEDDTQM-UHFFFAOYSA-N	591.709	3.443	0	40	KGAB	
CC(C)[C@H]1NC(=O)CN(Cc2ccccc2)C(=O)C[C@@H](C(=O)NCCOc2ccc(Cl)cc2)NC(=O)c2ccccc2OC[C@H](C)NC1=O	643573091	POQJIZCUDLBVRJ-SZJRAYCXSA-N	692.213	3.090	0	40	KGAB	
Cc1c(NS(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)N3CCc4ccccc43)c2)c(=O)n(-c2ccccc2)n1C	6144755	KFIDYIGGRRXTPM-FQEVSTJZSA-N	560.632	3.420	0	40	KGAB	
CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2=O)cc1	14094601	HHTQXRGYAAYWHM-SANMLTNESA-N	512.632	3.390	0	40	KGAB	
COc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1	14358422	HNSPMOKSELGUFW-UHFFFAOYSA-N	501.026	3.326	0	40	KGAB	
CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2cc3c(cc2s1)OCCO3	16913602	GWCYUSXKBZIXCG-UHFFFAOYSA-N	516.645	3.060	0	40	KGAB	
COc1ccc(OC)c(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1	32640352	GCXDPXYJGYIIRN-MJGOQNOKSA-N	510.037	3.379	0	40	KGAB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc(O)c(OC)c1	35807042	GTSHSTJFTSYFBU-PGJMPONKSA-N	535.641	3.451	0	40	KGAB	biogenic,in-vitro
O=c1cc(CN2CCN(S(=O)(=O)c3cccs3)CC2)nc2sc(-c3ccc(Cl)cc3)nn12	41077509	WZLRUUUUCJZKKX-UHFFFAOYSA-N	508.050	3.039	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)NC2CCCCC2)c2cccs2)c1N	100272500	QZHDNQCJBCUILC-OAQYLSRUSA-N	541.655	3.447	0	40	KGAB	
COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)c1OC	100336998	XWPKMWXZKOCXCD-WTYVLRPYSA-N	573.606	3.247	0	40	KGAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1	100337340	KYTONQCARNJJMK-DWACAAAGSA-N	571.590	3.016	0	40	KGAB	
CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)OCC(=O)N2C[C@H](C)O[C@H](C)C2)cc1	102933600	GCDSLUOFOAGOMJ-IYBDPMFKSA-N	555.447	3.441	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)O[C@H](C)C(=O)NC(=O)NC1CCCCC1)n2CC	103007585	YJEDTBAOIBBICS-GOSISDBHSA-N	549.694	3.110	0	40	KGAB	
CCOC(=O)CN1C(=O)[C@]2(N[C@H](CCSC)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]32)c2ccccc21	103010984	DPUWIPNZBVVINP-WOZYLFEUSA-N	543.645	3.476	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222896009	PFTLLMPPRMTFHD-QGZVFWFLSA-N	503.596	3.082	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223350762	QLRZGYFIUMFJOV-GOSISDBHSA-N	516.447	3.321	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223850586	USXDKGCURDVBFM-CQSZACIVSA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223944205	ULIFSCSMKNNABA-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1	224415168	YVJHILHYRDNPII-JOCHJYFZSA-N	584.160	3.252	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224646324	DQFRDWXUTFANQJ-QGZVFWFLSA-N	510.454	3.159	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225146371	WGWRINMOEIEREA-ZWKOTPCHSA-N	540.082	3.455	0	40	KGAB	
CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccccc3F)C(=O)[C@H]21	245231727	JMKJJSVJKJMKSY-SRCMBBCTSA-N	534.515	3.406	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260990414	PWYNQNDZUHQMPD-PMACEKPBSA-N	501.649	3.296	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(C(=O)N4CCOCC4)c3)cc2)cc1	408693061	DVUXUMSNPMMZIS-UHFFFAOYSA-N	575.665	3.168	0	40	KGAB	
NC(=O)C1CCN(C(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)CC1	409007194	VAHJPMIAONOEFF-UHFFFAOYSA-N	502.395	3.047	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409114431	HHMMIZYPAMXHTK-UYUFHXMSSA-N	579.634	3.444	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(F)cc2)c1	409386960	OZWVLRMADXDFQC-YADHBBJMSA-N	511.458	3.317	0	40	KGAB	
O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1ccccc1Br	409388521	DHDZSURABBARTJ-UHFFFAOYSA-N	501.410	3.367	0	40	KGAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2F)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CC(=O)N1	643572115	OIEZEIYZJMCDIR-MHDHXZMLSA-N	687.813	3.172	0	40	KGAB	
C[C@@H]1NC(=O)C2(CCCC2)NC(=O)CC[C@@H](C(=O)NCc2cccc(CN3CCOCC3)c2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N(C)C1=O	643578147	NSQFGUASTAOTBV-BDVXFIEHSA-N	766.940	3.110	0	40	KGAB	
Cc1nc2ccc(NC(=O)CN3CC[C@@H]4NC(=O)[C@@H](Cc5ccccc5)NC(=O)C5(CC=CC[C@@H]4C3)CCOCC5)cc2[nH]1	2037879496	ZXTRKMVNAUEULO-JUFIIOIISA-N	598.748	3.491	0	40	KGAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)c1ccc(Br)s1	3378927	QFQFMVXRDSYGOT-DGXRNCNBSA-N	507.815	3.468	0	40	KGAB	
CCn1cc(C(=O)NCc2ccncc2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21	9082802	ATZIEOHBYNGTCO-UHFFFAOYSA-N	503.534	3.041	0	40	KGAB	
O=C(COc1ccc(Cl)cc1)OCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1	12573159	MFNXXIXJLMCDOQ-UHFFFAOYSA-N	501.388	3.130	0	40	KGAB	
CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1)S(=O)(=O)c1ccccc1	60060855	WGGDUFKFGIXSKD-UHFFFAOYSA-N	523.596	3.355	0	40	KGAB	
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@@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	94303281	ZDZOTLJHXYCWBA-KWUUUEAUSA-N	807.890	3.260	0	40	KGAB	in-vitro
COc1ccc(-c2nnn(CC(=O)N(CCCN3CCOCC3)[C@@H](C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)cc1OC	100276792	OSEUIJPKKJDCTP-SSEXGKCCSA-N	623.730	3.238	0	40	KGAB	
Cc1cccc2c1NC(=O)[C@]21N[C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	101407752	WSXZPVHUALPJIT-UGZASAPCSA-N	534.572	3.415	0	40	KGAB	
CCOc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	102253747	GSKKIIZTZNAZTG-LJAQVGFWSA-N	569.706	3.148	0	40	KGAB	
CCOC(=O)c1ccccc1NC(=O)COC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc(Cl)cc1	103084361	QPTMVASMOYZMRH-LJQANCHMSA-N	529.036	3.099	0	40	KGAB	
O=C(N/C(=C\c1ccc(I)o1)C(=O)N1CCN(c2cccnc2)CC1)c1ccccc1	113561810	PNZOLNMXYAWSDQ-HKWRFOASSA-N	528.350	3.399	0	40	KGAB	
CO[C@@H]1[C@@H](OC(C)=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@]3(O)C2)[C@@H]1OC(C)=O	123352398	QTKBDFJFNUTVKR-CKMWZXJLSA-N	634.763	3.367	0	40	KGAB	
CC1(C)[C@@H]2C[C@@H]1CC=C2COC[C@@H](O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	195541290	HZFSWAOXKKNJDB-RCZSKKKRSA-N	502.599	3.382	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223009099	COERNOXCOKOFLH-SANMLTNESA-N	507.656	3.224	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223601667	JTDNWHMARJWDHA-QFIPXVFZSA-N	549.690	3.201	0	40	KGAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	224055419	IANDAJHFQAMWAS-QFIPXVFZSA-N	523.655	3.486	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224325908	BTEQLPAFXFVXPL-HXUWFJFHSA-N	526.055	3.067	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224682396	PIDOKYWLMSUIFL-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224700773	KADOJQMNQJKFFT-OAQYLSRUSA-N	531.675	3.256	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224993309	ONENPFIXPXCTLX-OAQYLSRUSA-N	543.686	3.133	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225052791	LCVIZMYRZLERFA-GOSISDBHSA-N	510.056	3.101	0	40	KGAB	
Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)ccc1NS(C)(=O)=O	225448172	SDGLECBYLVAVGZ-DHIUTWEWSA-N	522.660	3.260	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc(-c4ccccc4Cl)no3)CC2)cc1	225502547	JKINWLISYAXNCP-UHFFFAOYSA-N	504.996	3.458	0	40	KGAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N([C@H](C(=O)O)C(C)C)C(=O)[C@H]43)[C@H]12	245228987	KSBZEHSLYUXFIO-RZXUYOFOSA-N	514.625	3.028	0	40	KGAB	
COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CCN(Cc5ccc(Cl)c(F)c5)C[C@H]4C(=O)NC[C@H]2O3)nn1	253400290	LCYAKANRYFVGIU-LZLJGXJWSA-N	627.117	3.231	0	40	KGAB	
O=C(C[C@]1(COc2ccc(Cl)cc2)CN(Cc2cnc(N3CCCCC3)nc2)CCO1)N1CCOCC1	257272366	NCDPWSNFURZZHH-HHHXNRCGSA-N	530.069	3.019	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260958147	KUGBGQFUFWXJGI-UXHICEINSA-N	549.665	3.475	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261016098	VGQFUSJIMDERMY-SJORKVTESA-N	524.039	3.167	0	40	KGAB	
O=C(COc1ccc(N2C[C@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1)Nc1cccc(C(F)(F)F)c1	408574126	CISPHBKSOXNMID-IERDGZPVSA-N	505.493	3.371	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	408623802	ZIDBDWLFWWBDPD-UHFFFAOYSA-N	544.582	3.342	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3OC)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408945265	NRFQSGGFNDKUIE-YVLHRROSSA-N	545.013	3.096	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3C(=O)O)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409037625	TYLAVCZMLJPAQL-XPCGLTFESA-N	536.606	3.292	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3OC)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409104063	DDNFAFOPVBTHCL-LXYLXTGBSA-N	581.691	3.147	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@@H]1c1ccccc1OC	409104844	ISJFNMAENHKTCO-UOCRBVKVSA-N	564.645	3.355	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409171420	AZGJFFKXYJNXIL-JQTKYWOZSA-N	639.174	3.003	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4OC)CC3)cc2)cc1	409382019	XIQYRLYULQLDLY-UHFFFAOYSA-N	511.600	3.232	0	40	KGAB	
CCC(CC)C(=O)N1CC(=O)N2CC[C@@H](CC(=O)NCCN3CCCC3)[C@@H](/C=C\COc3ccccc3C1)C2	514287338	OJVDXTKLSXBUFY-HFBZLSFVSA-N	538.733	3.467	0	40	KGAB	
Cc1ccc(C)c(S(=O)(=O)Nc2ccc(N([C@@H]3CS(=O)(=O)C[C@H]3O)S(=O)(=O)c3cc(C)ccc3C)cc2)c1	575422120	MILMNVLYRAOSKC-DNQXCXABSA-N	578.734	3.074	0	40	KGAB	
COc1ccc(CC(=O)N2CCCN(C(C)C)CCN(C(=O)Cn3cncn3)Cc3cccc(C)c32)cc1	2037912826	OKSISMNTIYHUEA-UHFFFAOYSA-N	518.662	3.314	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1O	906236	KRGIRPFKOXDZDD-ZBLYBZFDSA-N	521.618	3.343	0	40	KGAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1	1830027	AMVJMNNULBUUNO-FCYPAOMHSA-N	574.611	3.246	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)c1	3229045	XSIJDSSGRRPAHP-FQEVSTJZSA-N	514.581	3.076	0	40	KGAB	
Cc1c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c(=O)n(-c2ccccc2)n1C	3515604	WOXKIQLYZNALAT-UHFFFAOYSA-N	546.605	3.031	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2nc3ccccc3s2)CC1	6322138	UWRJNSKOHUIZLD-DEOSSOPVSA-N	530.658	3.299	0	40	KGAB	
COc1ccc([C@H](Nc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)C(=O)NC(C)(C)C)cc1OC	12714634	QRUCZCIJHDFIAF-CVDCTZTESA-N	505.637	3.229	0	40	KGAB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(C)o2)c1	12715121	FBMFNBKFUAZAJE-OAQYLSRUSA-N	529.619	3.293	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	44900291	UKGIXPAJNQYIBI-QHCPKHFHSA-N	533.716	3.474	0	40	KGAB	
CC[C@@H](c1nnnn1CCOC)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	57641312	NHLHUMHBFJHSBS-QHCPKHFHSA-N	504.591	3.394	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)cc1	100277649	DKZFIUXQXMVWRR-OFVILXPXSA-N	550.641	3.377	0	40	KGAB	
COc1ccccc1N(C[C@@H](O)CN(c1ccc(Br)cc1)S(C)(=O)=O)S(=O)(=O)c1ccccc1	102620703	IOYXLAMDCHYEAT-FQEVSTJZSA-N	569.499	3.480	0	40	KGAB	
COc1cccc(NS(=O)(=O)c2cccc(-c3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)o3)c2)c1	102898771	WDFOEDXWUASFCY-UHFFFAOYSA-N	556.622	3.234	0	40	KGAB	
O=C(c1cc(Br)cc(Br)c1O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	103020784	AANCJNHPYCOALZ-UHFFFAOYSA-N	522.190	3.203	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)c2c(OC)cc(OC)cc2OC)c1	103057868	RCAMEUXQWRZGFS-UHFFFAOYSA-N	534.631	3.383	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCCO2	222770707	MBXWZKUJIHNTPN-FQEVSTJZSA-N	531.675	3.254	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	222790134	HKZTUEWLMMVVDI-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
C[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222813589	ANSNPHZQZFLCHE-YADARESESA-N	548.105	3.426	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223397231	KVVVBDWZBUNTIV-NRFANRHFSA-N	540.480	3.086	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223878753	UGRPDQKHZFYNKP-SFHVURJKSA-N	535.638	3.085	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224086997	ACJUQXABPVNEPU-SFHVURJKSA-N	524.481	3.405	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224138341	YGQBHYRZYPRUQP-DEOSSOPVSA-N	500.665	3.166	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(C)cc1	224286674	LQMWGPPXAKHDTI-UHFFFAOYSA-N	601.747	3.487	0	40	KGAB	
Cc1cc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(C)c1Br	224313484	KMHFLYKMCXJOSK-UHFFFAOYSA-N	511.438	3.424	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(I)cc1	224359100	UKBSSVNSTFNJSC-UHFFFAOYSA-N	514.385	3.275	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225220152	JTYQIWZWWWZWQW-FQEVSTJZSA-N	506.024	3.208	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225487937	XDRFEUPBKRKOMX-INIZCTEOSA-N	528.444	3.298	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225605645	XXXMVLVRDFXKIV-OAHLLOKOSA-N	544.457	3.430	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226084208	OJJLFQAHACBMMK-UHFFFAOYSA-N	561.657	3.149	0	40	KGAB	
CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21	226094937	ILVNITQWAKAYPH-UHFFFAOYSA-N	532.688	3.171	0	40	KGAB	
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@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C	252516534	TYLVGQKNNUHXIP-KHHNCZHWSA-N	811.881	3.165	0	40	KGAB	
CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CN(Cc3cnn(Cc4ccccc4)c3)CCO2)CC1	257330712	XPPHLHZKUSJICM-GDLZYMKVSA-N	538.092	3.399	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260704365	AJTSGRPQEDKGPX-GOSISDBHSA-N	524.481	3.465	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCO2	260905791	PHIUDHPTANGTQB-HXUWFJFHSA-N	517.648	3.069	0	40	KGAB	
Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1	408599993	QKMIMLYGYOXCEB-UHFFFAOYSA-N	502.405	3.079	0	40	KGAB	
COCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1	408678953	LEELOVDDXPYCAW-UHFFFAOYSA-N	508.040	3.287	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)S(=O)(=O)c1ccc(C)cc1	408715103	HNKNVESZVCHZNG-UHFFFAOYSA-N	571.721	3.431	0	40	KGAB	
COC(=O)[C@@](O)(c1ccc(NC(=O)N[C@@](Oc2ccccc2)(C(=O)OC)C(F)(F)F)cc1)C(F)(F)F	4208041	NETNGUSNIYFLOC-RBUKOAKNSA-N	524.370	3.242	0	40	KGAB	
C[C@@H]1N=C(c2ccccc2Cl)c2c(ccc(NC(=O)NC(C)(CO)CO)c2Br)N(C)C1=O	4216756	DEYVHVVHCGGWLZ-LBPRGKRZSA-N	523.815	3.170	0	40	KGAB	in-man
COc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCCCC4)cc2)C[S@](=O)C3)cc1	6184158	OAWNHBZNXFELTI-UUWRZZSWSA-N	514.629	3.070	0	40	KGAB	
CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)NCc1ccc(F)cc1	9448013	YZUVDTYDXDQWEM-QHCPKHFHSA-N	521.680	3.089	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccc(Cl)c(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1OC	9591451	HBJCMRRJSNHUOJ-FXAWDEMLSA-N	510.037	3.010	0	40	KGAB	
COc1ccc(N2C(=O)C[C@H](C(=O)Nc3cccc(OC)c3)N(NC(=O)c3ccccc3)C2=S)cc1	22828139	ZNLVCVBHWNTPBI-JOCHJYFZSA-N	504.568	3.380	0	40	KGAB	
Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2cc1C	57607619	HPHZLCKJSWJHGN-JOCHJYFZSA-N	502.575	3.242	0	40	KGAB	
Cc1coc2cc3oc(=O)c(CC(=O)NCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc4ccccc4)C(=O)O)c(C)c3cc12	70704612	WYOJFLIDRWAAOF-JWQCQUIFSA-N	589.645	3.158	0	40	KGAB	biogenic
CN(C)Cc1nc(CSCCNC(=C[N+](=O)[O-])NCCSCc2csc(CN(C)C)n2)cs1	100256898	FLMTYSSUPPMJNR-UHFFFAOYSA-N	531.799	3.144	0	40	KGAB	in-vitro
COc1ccc(CNC(=O)[C@@H](c2ccc(C)o2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1	100324809	NUPLMMMYBBLWBV-OAQYLSRUSA-N	539.639	3.496	0	40	KGAB	
COc1ccc([C@@H](c2c(O)n(C)c(=S)[nH]c2=O)c2c(O)[nH]c(=S)n(C)c2=O)cc1CN1CCCC(C)(C)C1	102544625	VGYCQEXMBGURKJ-QGZVFWFLSA-N	559.714	3.421	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCN(c1ccccc1F)S(C)(=O)=O	223151504	PHNHGDDMICGPCB-UHFFFAOYSA-N	527.640	3.194	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223424600	ZKAXAADTPFIARR-AREMUKBSSA-N	571.671	3.385	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223442291	FORZJJCVSRETEO-OAQYLSRUSA-N	503.665	3.412	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224387339	RPPFQZSVJYZFAR-QFIPXVFZSA-N	519.639	3.467	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224559225	GDSSPYQHFCFCCR-DEOSSOPVSA-N	541.670	3.486	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225359679	FIGNJKGRBZLHLN-QZTJIDSGSA-N	540.082	3.455	0	40	KGAB	
CCOc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCC(=O)Nc1ccccc1C	256055382	DYUVYWBEHIQREO-HAHDFKILSA-N	513.579	3.485	0	40	KGAB	
COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)c1	408654629	KPKMZIVYJOIDCU-CQSZACIVSA-N	568.808	3.103	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	408855373	MDGWVXXYWWSAPU-WDONWYDGSA-N	536.606	3.049	0	40	KGAB	
CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(Cl)cc2)CN(C(=O)C(C)(C)n2cncn2)CCO1	585287119	TUGFDGSLCOSKQS-MHZLTWQESA-N	526.037	3.392	0	40	KGAB	
CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cn3ncc4ccccc4c3=O)CCO2)C1=O	643556537	LLBIWJANRMDFNW-HKBQPEDESA-N	546.668	3.428	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(F)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4425941	KSGPMKWMLQWNHQ-XZTKVPSQSA-N	586.521	3.061	0	40	KGAB	
CC(C)(C)OC(=O)N[C@H](C[C@H](Cc1ccccc1)C(N)=O)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1	5459146	XMLLUGXTFYSVSV-RBZQAINGSA-N	523.630	3.348	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccc(F)cc2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc3ncccc3c2)c1N	6445450	ZCKMEZICBFZNSS-RDPSFJRHSA-N	562.627	3.190	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2cc(OC)ccc2OC)c(OC)c1	6924614	QQZWGTSLMHKGFG-DEOSSOPVSA-N	583.667	3.306	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)C2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1	9530093	JOZIDBBUTPYTAG-AZUAARDMSA-N	510.037	3.461	0	40	KGAB	
CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)ccc1OC	13679561	JWZYKCGNVSVTTM-UHFFFAOYSA-N	519.601	3.055	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2cc(Cl)ccc2C)CC1	20082828	BQDUYGNCGDRIFZ-XMMPIXPASA-N	508.026	3.343	0	40	KGAB	
COc1cc2c(cc1OC)-c1cc(NCCN3CCN(C(=O)c4ccccc4Cl)CC3)nc(=O)n1CC2	20611125	LYOXGQLPASUJTM-UHFFFAOYSA-N	524.021	3.007	0	40	KGAB	biogenic
Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)C2=O)cc1	32992696	WFWBIYNKULVCOR-DGUDUIIESA-N	512.632	3.067	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)N1CCC[C@H]1C(=O)O	35807279	CFUNPOBDQKNWHN-JAYJDBRPSA-N	528.609	3.244	0	40	KGAB	biogenic
O=C(CCCCn1c(=O)c2ccccc2n(Cc2ccc(N3CCCC3=O)cc2)c1=O)NCc1ccco1	45922087	ZYZXEVXIOBIQKO-UHFFFAOYSA-N	514.582	3.418	0	40	KGAB	
O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59837372	QLPQOHVWRDECAN-UHFFFAOYSA-N	555.722	3.411	0	40	KGAB	
CCn1cc(C(=O)NCCCc2ccccc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338569	QADODAUBRNQSKC-UHFFFAOYSA-N	509.676	3.393	0	40	KGAB	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21	77273226	AIDMEYLMNJVABB-KMDNEMHUSA-N	644.706	3.238	0	40	KGAB	in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	97944506	KQBZBOOFJFXKJC-GJISQHIDSA-N	567.664	3.407	0	40	KGAB	
COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1	97981684	RDKDARZOMMLDQF-FIAZIHOUSA-N	538.670	3.450	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCOCC3)c2)cc1	102998743	CQMZOFUALZXFSH-UHFFFAOYSA-N	614.746	3.214	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC	216435897	KRLJEGMNDUJGTL-UHFFFAOYSA-N	551.687	3.305	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222844589	DVKWBRRZLYRQSE-XMMPIXPASA-N	561.701	3.345	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223076040	GMJIDIOIFNIGMW-SFHVURJKSA-N	524.481	3.403	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223424084	CPBGXZHSKCUDTF-SANMLTNESA-N	541.645	3.377	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223511126	DEFYWSUUQCDFKF-NRFANRHFSA-N	509.628	3.444	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H](C(=O)NCCO)c2ccccc2)cc1	223521935	XPRRXYMYDFEPQL-SSEXGKCCSA-N	579.719	3.291	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223690441	GSYPOBKNGREEIL-QHCPKHFHSA-N	503.665	3.226	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223711236	JNVBOFHDFUEUIJ-JOCHJYFZSA-N	513.660	3.376	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223900547	KXPPCLMTWZOVGU-AWEZNQCLSA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224202313	JDQCTGQDWUGQEW-NRFANRHFSA-N	571.481	3.309	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(C)cc2)cc1Br	224445111	GLOONQOIELOHNG-UHFFFAOYSA-N	682.615	3.178	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	224685980	FIYDHOPFXZGTLB-KRWDZBQOSA-N	570.506	3.174	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225263806	ZLBYEMMINHOTIR-QHCPKHFHSA-N	507.628	3.324	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	225484337	KNSIFWNBEIFQEC-SFHVURJKSA-N	510.056	3.365	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)Cc2c(Cl)cccc2Cl)cc1	408622543	PDGJIECTJNBUPZ-UHFFFAOYSA-N	514.475	3.331	0	40	KGAB	
CC(C)(C(=O)NCCCn1ccnc1)N(CCc1c[nH]c2ccccc12)C(=O)CN1C(=O)c2ccccc2C1=O	575443663	GTXBLNSESGORTJ-UHFFFAOYSA-N	540.624	3.017	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1oc(C)cc(=O)c1O)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	604405997	WPBKMWSCHJUZTK-MABHXKRLSA-N	605.688	3.229	0	40	KGAB	biogenic
CCCS(=O)(=O)N1CCC2(CC=CCOc3ccccc3C(=O)NC[C@@H](Cc3ccccc3)NC2=O)CC1	2037826424	GIUWDHVOLYOMCJ-XMMPIXPASA-N	539.698	3.305	0	40	KGAB	
CC[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccc3c(c2)OCO3)cc1	1333358	CBOZLWHVNDIHIB-IBGZPJMESA-N	559.666	3.322	0	40	KGAB	
CCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)cc1	2316704	CFDMBPRPLBYSIE-UHFFFAOYSA-N	501.590	3.202	0	40	KGAB	
CC(=O)N[C@@H]1[C@@H](OC(C)=O)O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@@H]1OC(C)=O	5341232	MOCMGGXYQPUYHW-NODASKEBSA-N	547.604	3.080	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5439786	CGWLEHHVLHZSGZ-RFSBGUOESA-N	595.630	3.381	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N(Cc1cccs1)C[C@@H]1CCCO1	6239074	WVTXCMQXXPNPIZ-MHECFPHRSA-N	540.646	3.010	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1	6462271	GHMKEOXIMAMOKP-FQEVSTJZSA-N	529.619	3.436	0	40	KGAB	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C[C@@H]2CCCO2)cc1	12469851	OSIFQYGWJHSZFK-PMACEKPBSA-N	529.080	3.167	0	40	KGAB	
Cc1ccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC(C)(C)C)c(C)c1	12708846	AOFODILQUOOZRO-DVBGFMBJSA-N	515.632	3.056	0	40	KGAB	
Cc1cccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c12	19941523	QFBUMBVGBZUUPA-DEOSSOPVSA-N	501.591	3.469	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59851901	CGKGSXKIQDGPGA-UHFFFAOYSA-N	569.705	3.308	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4cc5c(cc4s3)OCCO5)cc2)C[C@H](C)O1	60209468	SVZKTSLPXBEASQ-ROUUACIJSA-N	560.698	3.074	0	40	KGAB	
CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1	70687086	HEXCLMVXTUWSSM-RZDWPUGNSA-N	582.723	3.220	0	40	KGAB	biogenic
CCN(C(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@@H](C)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	97982440	VRDYJXONZWOTJE-GOSISDBHSA-N	541.608	3.050	0	40	KGAB	
O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21	101210654	RIZPNLASTUJFMG-QUMGSSFMSA-N	523.501	3.298	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223268060	CQWGZFSPSMMQQB-IBGZPJMESA-N	535.638	3.434	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223617915	MTPCRZMMOKHEKH-SFHVURJKSA-N	524.481	3.385	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	223779444	NRWSEOSEOXVXQV-FQEVSTJZSA-N	529.659	3.356	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224196189	DIYHBSWWWPUSLU-OAQYLSRUSA-N	524.481	3.467	0	40	KGAB	
Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)ccc1C	224219102	UVMPBURUCCHCQT-UHFFFAOYSA-N	531.656	3.163	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	224548414	AAFRDFVOKLRWAG-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	224655182	ARSSTWVZXMFIFT-INIZCTEOSA-N	514.019	3.196	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224682818	JJJSDFORSSQSOL-GOSISDBHSA-N	524.481	3.467	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224944454	SKTCIWFEIRZKKK-FQEVSTJZSA-N	559.685	3.099	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)NCc1nc(-c2cccc(Cl)c2)no1)c1ccc2c(c1)OCCO2	225313295	NTYNGTZPPIXIAJ-UHFFFAOYSA-N	506.968	3.024	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225697363	VRVUDICOKABABH-LJQANCHMSA-N	509.619	3.495	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	225756801	YZKTZXBIHRUQCZ-HYBUGGRVSA-N	503.665	3.492	0	40	KGAB	
O=C(C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408679020	HRLITISEVCPZEK-UHFFFAOYSA-N	538.041	3.094	0	40	KGAB	
COc1ccc([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	408828600	ICMHBSODNKIHAS-MVQVQHCTSA-N	678.501	3.272	0	40	KGAB	
Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Cl)cc(I)c3O)C2=O)cc1	409016382	RYAGTNXSCAOAFG-VIZOYTHASA-N	511.703	3.490	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409088112	DFFHVKYTVYDUSV-YOKWNPFVSA-N	571.449	3.341	0	40	KGAB	
CCOC(=O)COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)ccc1OC	409198171	YWJJBTFREVEIAR-HTCWZNLXSA-N	580.659	3.148	0	40	KGAB	
CC(=O)N1CCN(Cc2cccc(OCCCN3CCCCCC3=O)c2)C[C@@](O)(COc2ccccc2)C1	585271038	FSYFZXNSCQWGHI-PMERELPUSA-N	523.674	3.332	0	40	KGAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CN(C(=O)CCc3nnc(C(C)C)o3)CCO2)ccc1Cl	585284849	JTLSFSGQWHJWMM-AREMUKBSSA-N	535.041	3.013	0	40	KGAB	
CN1CCCN(C(=O)c2ccc3c(c2)Cc2cccc(c2)CN(C2CCOCC2)CCOCCO3)CC1	643580504	NCRIAFPZBMIRNS-UHFFFAOYSA-N	507.675	3.445	0	40	KGAB	
COc1ncccc1CN1CCC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1	1548889893	LQWONRVRBZAQIF-BVAGGSTKSA-N	628.698	3.093	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	627831	GKFBTRPTNSFNOI-GJFKPFFXSA-N	536.606	3.131	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4nc5ccccc5s4)CC3)CC2)cc1	1325523	JHRMDNYHWHVQAU-UHFFFAOYSA-N	500.646	3.054	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(I)c3)c(=O)n2[C@@H]1c1ccccc1	6545069	OKDYSKAZGJQDQV-CNSVBDKNSA-N	560.413	3.412	0	40	KGAB	
CCOC(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(=O)OCC)cc1OCCOCCO2	8892756	TVGNGBGVUYMDHO-UHFFFAOYSA-N	504.532	3.302	0	40	KGAB	
Cc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)o1	12472962	DMZFUVBAIQIEMY-HXUWFJFHSA-N	509.613	3.487	0	40	KGAB	
O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O	12532293	PJZVZKCWWHFHFH-UQROUUEPSA-N	508.383	3.097	0	40	KGAB	
CCCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21	13773748	BAEDZLNPJPRFGO-JBCNATCCSA-N	507.999	3.188	0	40	KGAB	
COC(=O)[C@]1(CCSC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21	20150825	NUGKYDROHPXWAX-OJXRJRMYSA-N	526.611	3.021	0	40	KGAB	
COc1cc(OCC(=O)N2CCN(c3nc4c(C)nn(C)c4c(=O)n3C(C)C)CC2)c(Cl)cc1Cl	28559118	JPKRWHOIUHHCAA-UHFFFAOYSA-N	523.421	3.062	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1OC	32727075	BDLHMZKBCCQAQP-HSZRJFAPSA-N	524.643	3.489	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1OC	38144964	YQALMDZVPBBPBH-HXUWFJFHSA-N	529.644	3.350	0	40	KGAB	
Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2c1C	57607350	VOUPLFJTPKGMGZ-JOCHJYFZSA-N	502.575	3.242	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)C2CCCCC2)cc1OC	59837574	VCRIFQOGHOVMRZ-UHFFFAOYSA-N	579.741	3.128	0	40	KGAB	
COc1cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccccc2)ccc1-n1cnnn1	100455938	RMILLFTVMRGNBM-MUUNZHRXSA-N	553.627	3.352	0	40	KGAB	
O=C(CCn1c(SCC(=O)NCCc2ccccc2)nc2cc3c(cc2c1=O)OCO3)NCc1ccc2c(c1)OCO2	102755416	WXGFUNINYUBSHW-UHFFFAOYSA-N	588.642	3.011	0	40	KGAB	
CC(C)CN(C(=O)c1ccc(Br)c(S(=O)(=O)N2CCC(C)CC2)c1)[C@@H]1CCS(=O)(=O)C1	103044090	GIEQWUPSKNOFRP-GOSISDBHSA-N	535.526	3.155	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)ccc2N2CCCCC2)cc1	103050211	BYDHALZDBGGBBG-NPHPFRHUSA-N	564.664	3.232	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	103090869	VOQARONKWPIJCR-SFHVURJKSA-N	603.675	3.001	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)sc2c1CCC2	103102845	BBAUEHYSUVWPII-UHFFFAOYSA-N	532.596	3.281	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	106355110	LXWLGBCIJXEWJI-NRBGUCFGSA-N	596.658	3.066	0	40	KGAB	
COc1ccc(CC2(CN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc1OCc1ccccc1	135916830	KXKNLRJCWQDZCN-JWQCQUIFSA-N	584.673	3.135	0	40	KGAB	
C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	150509096	JAFQTIZJLWTTGH-SFHVURJKSA-N	652.545	3.455	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	150621893	VUWVMMKIILUQEQ-IYMWYRQMSA-N	636.464	3.134	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1OC	223100609	VNRCOPSVWUMEKV-SFHVURJKSA-N	511.600	3.454	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223297452	HIVKIOFLEAUOFS-JOCHJYFZSA-N	531.675	3.254	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223653168	LPOQHRDLOSSRPN-KRWDZBQOSA-N	510.454	3.077	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224549997	WFJSPMXBKVWEKY-QFIPXVFZSA-N	519.664	3.194	0	40	KGAB	
CSc1ccc(S(=O)(=O)NCc2cccc(CN3CCCCC3)c2)cc1C(=O)N1CCOCC1	224679305	DMYTZBYDTHIXPE-UHFFFAOYSA-N	503.690	3.345	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(C2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1	226042605	VYKDDQQKYULUJL-UHFFFAOYSA-N	535.732	3.338	0	40	KGAB	
CCN(CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(OC)c(Cl)c1	226071266	QQJWODVTRJDSBB-VWLOTQADSA-N	558.056	3.470	0	40	KGAB	
COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC	260821895	WRNGAYCWNOXEFS-OAQYLSRUSA-N	545.702	3.379	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(=O)(=O)N(C)C)cc2)cc1C	408548759	UQCHSKCDJGOELT-UHFFFAOYSA-N	516.645	3.356	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)ccc3O)c(=O)n2[C@H]1c1ccc(OC)cc1	408718824	MXNGHUKTMSVZHQ-JCAJYURWSA-N	576.412	3.117	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C\c3cccc(OCC(=O)O)c3)c2=O)=N1	408833839	VNZXXXGDZAPKMI-GLSAMTQTSA-N	536.606	3.051	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	409097223	LUCZOSSSBBLXLU-POEBIKTISA-N	564.645	3.350	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409103577	DJNFXNVWYCFLQC-YJADQXIJSA-N	512.031	3.471	0	40	KGAB	
COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409161558	VRJLHWKMFXNZAH-STEKTNRRSA-N	626.131	3.086	0	40	KGAB	
O=C(CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccccc3)C(=O)N12)NCCc1ccccc1	2968142	WOSCPRYSFGJXIQ-DEOSSOPVSA-N	525.634	3.444	0	40	KGAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)c2C(N)=O)C1	4177801	GTYRRWBZIJNGSP-HZPDHXFCSA-N	548.687	3.281	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)cc1OC	6075079	JKZRBYLMQMNLAH-SANMLTNESA-N	576.610	3.411	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1	8576299	KVRRHSNVMRZDEX-UHFFFAOYSA-N	527.559	3.470	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c(OC)c1	13030009	MNLMFZFXVJRODR-IDISGSTGSA-N	521.618	3.256	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1	13108864	CBZXGYLWHWWHKS-MBSDFSHPSA-N	503.621	3.296	0	40	KGAB	
CS(=O)(=O)CC[C@H](C(=O)Nc1cccc(-c2cnc3ccccc3n2)c1)N1C(=O)c2ccccc2C1=O	24605449	ZRDWPRBMNMIEOY-XMMPIXPASA-N	514.563	3.335	0	40	KGAB	
COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c1	38145785	PFLVVEJGYCXRAT-VAVYLYDRSA-N	556.623	3.468	0	40	KGAB	
COc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)ccc1O	38145799	PBFVSIMQDGEZIA-IADCTJSHSA-N	557.607	3.418	0	40	KGAB	
CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N(CCN1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O	100372453	WITMCJJTRWUCFN-MHZLTWQESA-N	545.688	3.474	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C(=O)Nc4cc(C)on4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)c1	100431648	RNRGLVKXONCARU-AKFHNLHPSA-N	532.597	3.318	0	40	KGAB	
COc1ccc(NC(=O)COc2ccc(C(=O)O[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)cc2OC)cc1	103007772	GRBPSAHHQBDHQB-KRWDZBQOSA-N	536.537	3.312	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc4c(c3)OCCO4)S(=O)(=O)CC)cc2)cc1	112256206	ZQDMPPKRTRAXTG-UHFFFAOYSA-N	575.665	3.452	0	40	KGAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NCc2ccccc2OC)cc1	222938693	MNEOLXFNAGTQJT-QFIPXVFZSA-N	553.681	3.199	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3cc(C)ccc32)cc1	223872679	BQGBXOBNHMREPZ-BVZFJXPGSA-N	544.651	3.241	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224148637	SRHAGFGLYODGEK-FFZOFVMBSA-N	518.452	3.422	0	40	KGAB	
CCOc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1	224213224	IHTATHDTRZBNHF-UHFFFAOYSA-N	640.578	3.489	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1	224295912	QSFNBHQXQGHJCP-UHFFFAOYSA-N	557.694	3.413	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225150521	WQRYNXFVYSDVRM-ZWKOTPCHSA-N	510.056	3.447	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225179928	IQMBLQUAYFODQU-IBGZPJMESA-N	507.628	3.324	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260808647	SWMIDMKOZYBKIB-QGZVFWFLSA-N	510.056	3.447	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260907064	FMFXZOCQICWNSE-ROUUACIJSA-N	540.082	3.455	0	40	KGAB	
Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)O2	260924578	IPLLYUBDUINHIJ-MHECFPHRSA-N	514.625	3.232	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	408847548	NJJMCAHAHXDIEV-GJISQHIDSA-N	537.638	3.015	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408934629	CRYOITLLVNCPGN-BFHGZXLWSA-N	505.379	3.429	0	40	KGAB	
O=C(CN1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O)c1ccc(Cl)cc1	409275206	SMSXUHWAZQUSRA-FYJGNVAPSA-N	500.960	3.497	0	40	KGAB	
CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CCC(=O)N2CCC[C@@H]2C(=O)N1	643570573	FFQUTOMFBKMWGU-UPRLRBBYSA-N	622.738	3.093	0	40	KGAB	
CC(=O)N[C@H]1[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)C2(C)C)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	952844641	DGJYXRGKFXEUEM-QZGPGCOJSA-N	822.046	3.026	0	40	KGAB	biogenic,in-vitro
COc1ccc(CCNC(=O)[C@@H]2Cc3cc(NC(C)=O)ccc3N3C[C@H]4C[C@H](c5cccc(=O)n5C4)[C@@H]23)cc1	1547208477	JBIRELLIOPGNDL-DDWPLUOVSA-N	526.637	3.339	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)Cc3ccccc3Cl)n2)cc1OC	903628	JRACSYQFMCDVBF-UHFFFAOYSA-N	527.025	3.488	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@@H](C)C(=O)NCCC(C)C)n2)cc1OC	6134336	IUWUAFLSHZAQML-SFHVURJKSA-N	512.586	3.076	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(OC)cc2)C(=O)Cn2nnc3ccccc32)cc1	6973540	NPKQLEQKUVKCKH-VAVYLYDRSA-N	571.634	3.292	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccco3)n2)cc1	7060923	YQKNXSURVNFSOB-YKSBVNFPSA-N	536.614	3.069	0	40	KGAB	
O=C(Cc1ccc(-c2ccccc2)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	13138213	MADNOALLQGVSMJ-UHFFFAOYSA-N	521.639	3.392	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	16688836	JVAHSYRAGPYXLI-XPCGLTFESA-N	508.596	3.214	0	40	KGAB	
C[C@H]1C[C@@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)C1	20044966	FYRZCBNGGXYNON-KDURUIRLSA-N	514.530	3.475	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O	20488614	CTCIJCODRJPQPQ-HNNXBMFYSA-N	518.057	3.137	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O	44903033	BTDBNLIPIMYRIC-UHFFFAOYSA-N	517.629	3.463	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1	59837632	HWNISGUWZLXRQA-UHFFFAOYSA-N	580.526	3.207	0	40	KGAB	
COc1ccc([C@H](c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(Cc3ccccc3)CC2)cc1	59946790	WNARXHNXZPZCMI-HHHXNRCGSA-N	532.670	3.329	0	40	KGAB	
COc1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)cc1OC	59955945	ZTWMXOGRQLDVHB-GOSISDBHSA-N	532.640	3.180	0	40	KGAB	
COc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(C)c2)cc1N(C)S(=O)(=O)c1ccccc1	95117006	LVOIALNXZGDYLI-UHFFFAOYSA-N	517.629	3.136	0	40	KGAB	
NC(=O)N[C@@H](CC(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2)c1cccc(Oc2ccccc2)c1	96021754	MGRLCIBPHPJGAG-NRFANRHFSA-N	534.525	3.241	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](OC(=O)Cc2ccccc2)[C@@H](NC(=O)c2ccc(OCc3ccccc3)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	101573539	IGGWFPXBYOKOBE-WEYSUXMUSA-N	633.650	3.301	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cccc(NC(=S)NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2)cc1	102929558	QXAMJXUHJGRATB-UHFFFAOYSA-N	574.706	3.407	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(O)c(Br)c3)C2=O)o1	108202710	UBPVRJXPDJXASG-SDQBBNPISA-N	500.099	3.390	0	40	KGAB	
O=C(O)/C=C/C(=O)Nc1cccc(S[C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)c1	113561218	KDEZKPLUOVWUAU-FDMDGMSGSA-N	522.320	3.295	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1	216375597	ODAKXKHSEXQHMO-UHFFFAOYSA-N	566.057	3.423	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	222490354	HCYUVJVBGFYYTR-QHCPKHFHSA-N	531.675	3.254	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222899431	ZKNKKZSKLWJUAT-LJQANCHMSA-N	549.665	3.475	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224643479	MLIATXLMSCEMOR-XMMPIXPASA-N	503.665	3.349	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224838482	WIGXIAILVWZEHX-IBGZPJMESA-N	536.645	3.444	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224894690	XTEFCYHZIWTULQ-QHCPKHFHSA-N	507.628	3.180	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225511315	RAAPPMATXHMTKM-SANMLTNESA-N	521.639	3.041	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1	226027158	NYZINMRBHQGGTG-UHFFFAOYSA-N	519.620	3.214	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)cc1	227145792	DWOZBYMMSJGABZ-PNCDZSTESA-N	537.682	3.071	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccc(C)cc2)c1	408627350	ZLQCNAIKFFVHQL-UHFFFAOYSA-N	524.599	3.037	0	40	KGAB	
COC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(C(C)C)cc3)n2C)cc1	409170748	WYDZJUQVPCPFNH-UHFFFAOYSA-N	511.604	3.151	0	40	KGAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)C1=O	409238170	WARRMZCBNSFZAI-OVCLIPMQSA-N	583.189	3.215	0	40	KGAB	
O=C(Nc1nccs1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	409336710	PNAFRDBOFRIQAO-MRXNPFEDSA-N	513.382	3.276	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2OC)c1	409388626	VQEUQUXJCQMWMN-GOTSBHOMSA-N	523.494	3.187	0	40	KGAB	
O=C(C1CCCCCC1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643580715	OHLYEPNOQCHMMU-IZZNHLLZSA-N	515.695	3.302	0	40	KGAB	
O=C1NC2(CCOc3cc(-c4ccccc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1ccncc1Cl)CC2	1548890941	UYTXVDWRLHIEBU-RSXGOPAZSA-N	597.137	3.459	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)Cc1nnnn1Cc1ccc(F)cc1)OCCO3	1373926	DXNWWCABUACPMY-UHFFFAOYSA-N	513.533	3.071	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cccc(Cl)c4)CC3)cc2c1	6162909	XPZRGKPRNJDIJD-DHLKQENFSA-N	536.036	3.267	0	40	KGAB	
COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc2ccccc12	6905025	FFVLUZUONFHMOY-HSZRJFAPSA-N	533.610	3.137	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c(OC)c1	13030007	MNLMFZFXVJRODR-KDYSTLNUSA-N	521.618	3.256	0	40	KGAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2ccc(O)cc2)CC1	20080294	PEPGSCMAYAVOFM-XMMPIXPASA-N	503.607	3.286	0	40	KGAB	
Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2cc1C	57607614	HPHZLCKJSWJHGN-QFIPXVFZSA-N	502.575	3.242	0	40	KGAB	
CCOc1ccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1	100089442	LXKRGWTYEQVAIP-UHFFFAOYSA-N	575.684	3.261	0	40	KGAB	
CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3n2C)cc1	100338069	IGXRZOMBZCSFSY-MUAVYFROSA-N	580.649	3.346	0	40	KGAB	
CC[C@H](C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NCC1CCC(C(=O)O)CC1	102027893	DARWWBXHWMVULB-UWVXCWSBSA-N	562.667	3.012	0	40	KGAB	
CC(=O)CCC(=O)O[C@H]1C[C@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O[C@@H]1O[P@](=O)(O)Oc1ccc(Cl)cc1	102986420	PHTBRBKUWXIXHH-YGKZAACZSA-N	611.932	3.090	0	40	KGAB	
Cc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1	103099383	AQHFIBJDPCEWHK-UHFFFAOYSA-N	520.913	3.484	0	40	KGAB	
CCOC(=O)C1(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(OC)c(OC)c4)C3)cc2)CC1	222573454	KWPDTAAYIGFBDO-SFHVURJKSA-N	516.616	3.338	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222880482	VZMMALCWHZKFNT-QFIPXVFZSA-N	511.591	3.071	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222942278	ZOQQYNMUEWNYRA-DEOSSOPVSA-N	545.702	3.379	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223152103	AIBAJGALCOVWLK-VEEOACQBSA-N	639.746	3.161	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223247007	IDKXXFOVUWWCMW-IAGOWNOFSA-N	550.475	3.316	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223756349	CUGCAYVAOZGWQM-AREMUKBSSA-N	541.645	3.377	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224254803	YUVPLBUATHDVTK-QHCPKHFHSA-N	502.681	3.168	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224765777	GLTALLVAXWMJEY-QFIPXVFZSA-N	502.681	3.168	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224953803	RRDUGEUWIBSINB-QHCPKHFHSA-N	517.692	3.392	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225199561	KUZBMCYYNDWHFM-ZWKOTPCHSA-N	527.062	3.424	0	40	KGAB	
CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225391277	UPPQJHAWKWYDQF-UHFFFAOYSA-N	513.801	3.432	0	40	KGAB	
CC(=O)N(c1cc(Cl)c2nc(C)cc(C)c2c1Oc1cccc(C(F)(F)F)c1)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	247932904	RHNMDQHAVPGPHR-XHHQFBNASA-N	570.948	3.469	0	40	KGAB	biogenic,in-vitro
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	260996751	QWSXIUSGKACERD-VQTJNVASSA-N	503.665	3.356	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)NCCCN1CCOCC1	408597497	XATXPJCEXBVQNM-UHFFFAOYSA-N	502.420	3.012	0	40	KGAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1	408655729	LWUCAQIUBOSVPJ-AWEZNQCLSA-N	522.783	3.340	0	40	KGAB	
CC(=O)c1cccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1	408684177	OGXVFFQINVDTKK-XQOSCOKLSA-N	508.530	3.263	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1ccnc1	585274477	YKPYKYSMUWDTSR-LJAQVGFWSA-N	522.646	3.143	0	40	KGAB	
CCCCCC(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C)CC3)[C@@H](C=CCOc3ccccc3C1)C2	958317680	CTQNFMYFGKZQGK-DQEYMECFSA-N	524.706	3.173	0	40	KGAB	
CC(C)C[C@@H](C(N)=O)N(C(=O)CNC(=O)CNC(=O)OCc1ccccc1)c1ccc2ccccc2c1	1933223701	JSEYYWFNAPWNHE-DEOSSOPVSA-N	504.587	3.115	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccc(OC)cc1	680336	NOEBZSSVHZQJGS-OFHGOEMBSA-N	512.971	3.189	0	40	KGAB	
O=C(O)C[C@H](NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	5030901	USXKMIMHKQJFIE-RPBOFIJWSA-N	562.575	3.118	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](CC(C)C)C(=O)NC3CCCC3)n2)cc1OC	6190456	KEQVQRSEHJEING-JOCHJYFZSA-N	524.622	3.453	0	40	KGAB	
CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(O)cc2)cc1	6190853	QYXHIQITJUBVSW-NZQKXSOJSA-N	537.642	3.337	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CCCN3CCOCC3)[C@@H](C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)cc1	7060452	JCRWDIFRNKCVDB-GDLZYMKVSA-N	593.704	3.229	0	40	KGAB	
COc1cc2nc(SCC(=O)NCc3ccco3)n3nc(CCn4nc(C)cc4C)nc3c2cc1OC	9838696	AQFSUYRMKTZNRA-UHFFFAOYSA-N	521.603	3.352	0	40	KGAB	
Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)c1	12711285	MGVCQCUWNGZIAD-JXFKEZNVSA-N	513.645	3.186	0	40	KGAB	
CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)CC2=O)cc1	13135903	FXQIFWTVKYBNBM-SFHVURJKSA-N	501.605	3.260	0	40	KGAB	
CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1	13570775	XRCDTEBQJOQCMO-UHFFFAOYSA-N	510.616	3.187	0	40	KGAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3)CC2)c1	36390552	UQRDMTBGBXZLSS-VWLOTQADSA-N	505.640	3.178	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(NS(C)(=O)=O)ccc3Cl)cc2)n1	44847350	KPYVZNTZMACRIL-UHFFFAOYSA-N	509.997	3.171	0	40	KGAB	
CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2cc(OC)ccc2s1	60210150	HOXUJOFRKFWZQM-UHFFFAOYSA-N	532.688	3.314	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3OC)c(OC)cc2OC)c(OC)c1	97948419	GBNDACYIQSRBKF-UHFFFAOYSA-N	568.626	3.340	0	40	KGAB	
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)[nH]c2=O)cc1OC	97958201	MDZCCQSJSQSUIS-UHFFFAOYSA-N	537.642	3.195	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1F	97980345	OVVAZJKMGGDWGM-GXYBQNOFSA-N	538.022	3.485	0	40	KGAB	
O=C(CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccccc1	100380487	MIHZMOKGDQRRFP-UHFFFAOYSA-N	557.650	3.029	0	40	KGAB	
O=C(CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12)N1CCN(c2ccccc2)CC1	101385822	VSGCDFNWDCQFAN-LJAQVGFWSA-N	621.767	3.466	0	40	KGAB	
C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F	101981093	AVPVICYDNLYTOE-OAHLLOKOSA-N	553.493	3.243	0	40	KGAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)c1	103140286	LZBFIGLTHLLDJX-HHHXNRCGSA-N	536.610	3.316	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccccc2)cc1	215919897	WCSVCKCTEPBOFT-UHFFFAOYSA-N	553.622	3.120	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)(C)C)c1	223047232	NONJKYOEQNOEAU-NRFANRHFSA-N	532.707	3.257	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223284808	KIOVDJMOJDSLNH-PXDATVDWSA-N	533.650	3.386	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	224692204	CBQMMPUBTHQJQU-IBGZPJMESA-N	547.649	3.229	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225020727	YVNDYMKVNJIKHU-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225114072	YSSSKDJHPNEBIJ-JOCHJYFZSA-N	519.664	3.112	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260745535	BZDBEYNYEQGAME-LJQANCHMSA-N	519.664	3.110	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260896409	NAJANAADDPMVQC-OAQYLSRUSA-N	561.701	3.202	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cn(C)c5ccccc45)c(=O)n32)cc1OCC	408941000	JGFUMTRLMNAQKI-BZNKKWMXSA-N	517.607	3.307	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC	409093864	BDAJQWZAOCOTNE-XOYGFPHKSA-N	542.057	3.480	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(C)(=O)=O)cc3)cc2)c1	409178050	KHJPZMHKVPPBQL-UHFFFAOYSA-N	519.601	3.153	0	40	KGAB	
O=C(CN1C(=O)N/C(=C/c2cc(I)cc(I)c2O)C1=O)Nc1ccccc1F	409214121	RGLMIZXBQMPVPT-MKMNVTDBSA-N	607.117	3.272	0	40	KGAB	
CC1CCN(CCC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C(C)C)NC(=O)C2)CC1	643556242	HDVFAASEVPKFDJ-HSZRJFAPSA-N	521.102	3.334	0	40	KGAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)NCc1nc(Cc2ccccc2)no1	643558805	SBAMVMOJPPBUHU-UHFFFAOYSA-N	531.657	3.280	0	40	KGAB	
O=C(CN1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3)Nc1cccc(F)c1	1615126181	JIZMJBOCIBQJEJ-KGPYPHOUSA-N	562.686	3.445	0	40	KGAB	
O=C(CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccc(OC(F)F)cc1	2037879647	JAMAGMLUGBPNKU-MUUNZHRXSA-N	542.583	3.194	0	40	KGAB	
COc1ccc(CC(=O)N2CCCN(C(C)C)CCN(C(=O)CN3CCC(C(N)=O)CC3)Cc3cccc(C)c32)cc1	2037912774	AAOVFEWYROJBTG-UHFFFAOYSA-N	577.770	3.219	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1	1374818	KSWPEBACKVVRHZ-NRFANRHFSA-N	510.595	3.135	0	40	KGAB	
COc1ccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccc(F)cc5)c5ccccc54)c(=O)n3n2)cc1OC	2337137	KGKCAZUEQMHQPC-FCQUAONHSA-N	514.538	3.439	0	40	KGAB	
CCCCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	8773155	SQEWZIXOGBCZIM-UHFFFAOYSA-N	563.684	3.380	0	40	KGAB	
COc1cc2c(cc1OC)[C@@H]1[C@@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)c3ccccc3C(=O)N1CC2	12139777	LTJXKBRUNYMYIV-IZZNHLLZSA-N	515.566	3.118	0	40	KGAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)NCc2ccc(C)cc2)CC1	12862050	LHGGZNRIQJLDSO-UGKGYDQZSA-N	534.723	3.001	0	40	KGAB	biogenic
COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2cc(Cl)ccc2C)CC1	19972827	FZVLHTZLGFJVCP-DEOSSOPVSA-N	508.026	3.343	0	40	KGAB	
COc1cc(OC(=O)c2cocc2C(=O)Oc2cc(OC)c(C(=O)O)c(OC)c2)cc(OC)c1C(=O)O	32109848	GDOVCACVAUCFKA-UHFFFAOYSA-N	516.411	3.149	0	40	KGAB	
CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1	38140487	NXUOUZFSIKKYOH-HXUWFJFHSA-N	543.596	3.488	0	40	KGAB	
CCOC(=O)C1=c2s/c(=C\c3cccc(Br)c3)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1cccc(Br)c1	97968852	XNBVKLAFRHMTFO-UWKDKTGGSA-N	620.319	3.075	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	97980209	NWGRYOKOLKPOFT-HAHDFKILSA-N	534.619	3.299	0	40	KGAB	
COc1ccc(CCn2c3c(c(=O)[nH]c2=O)[C@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(=O)N3)cc1OC	100229120	CMUGZLKGCMGJMZ-HSZRJFAPSA-N	587.338	3.243	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222511503	CAPAXQCCFRSTAM-RUZDIDTESA-N	541.645	3.295	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C	222768149	JDLCOTNNGMOJBP-UHFFFAOYSA-N	523.677	3.182	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223014613	RDRPKRLKXORIDJ-OAQYLSRUSA-N	503.665	3.412	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCCCO)cc1	223163115	LCNUBRKSTVIMCP-NDEPHWFRSA-N	569.699	3.195	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223236736	MKBWKPLOKQQRIZ-JGCGQSQUSA-N	636.815	3.015	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223387237	JJOMWFNXDSDYGM-QHCPKHFHSA-N	540.041	3.261	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	223455106	WMRYKRLITHCESP-HSZRJFAPSA-N	503.665	3.412	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223970862	JWQPJUQHDCIYPX-OAQYLSRUSA-N	539.654	3.453	0	40	KGAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224068584	ALBSWRHJNKCSQN-MRXNPFEDSA-N	500.448	3.355	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)Nc1nnc(SCc2ccccc2)s1	224256207	TVBKFNXGHAKGOP-UHFFFAOYSA-N	503.675	3.327	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224297312	WHRDAJRKILEKJS-HXUWFJFHSA-N	524.039	3.168	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	225371411	LBJFVFBZWMPRMP-HSZRJFAPSA-N	503.665	3.412	0	40	KGAB	
CCOc1ccc(N(CCCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	225407003	BSGOPSLTVJUAQO-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	225428237	ZQCHEOOQRQITKR-SFHVURJKSA-N	559.591	3.095	0	40	KGAB	
COc1cccc(N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)c1	226074461	LVYNQXMUCDVETK-UHFFFAOYSA-N	601.747	3.351	0	40	KGAB	
C/C=C(\C)C(=O)O[C@@H]1C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@]3(O)[C@@H](OC(=O)CCC)C[C@@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCCC	253476414	LXWLOFYIORKNSA-IEPZLFNASA-N	622.708	3.148	0	40	KGAB	biogenic,in-vitro
COCCN1C(=O)CC[C@@H](C(=O)N(CCc2ccc(OC)cc2)CC(=O)O)[C@@H]1c1ccccc1Cl	257200627	AEDAVMIYYALSOR-BWKNWUBXSA-N	502.995	3.431	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c1	257304757	SNBAXIMNKSCPKI-HHHXNRCGSA-N	566.120	3.371	0	40	KGAB	
CCOc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1	260860716	RSALDGNKHYUCCV-XMMPIXPASA-N	503.665	3.227	0	40	KGAB	
CC[C@H](O)C[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1OC(=O)C=C[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H](O[C@@H]3C[C@H](OC)[C@H](O)[C@H](C)O3)[C@H](O)[C@](C)(O)CCCC=C[C@@H]3C[C@H](C)CO[C@]3(O)C[C@@H](O2)[C@@H]1C	263603498	NORZLTHXFWGSAT-UVWTUKSPSA-N	901.141	3.160	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408781084	RIAXQAKWLSSLDS-YMSBRDKKSA-N	524.570	3.261	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@@H]1c1ccc(OC)cc1	408861153	OCDMNIXWIUVSGD-RFZPLYKNSA-N	580.666	3.135	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@H]1c1ccccc1	409102545	DFUMVJCMDCDYDT-TVADFSRQSA-N	504.593	3.333	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC	409402568	WUQMCICJIYBWGU-SXGWCWSVSA-N	598.346	3.104	0	40	KGAB	
CC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CNC(=O)OC(C)(C)C)CC(=O)N1	643557058	VNJIDWHFILYWNF-LJQANCHMSA-N	539.073	3.127	0	40	KGAB	
COc1cccc(-n2nnc(C(=O)N3CCC4(CCCCNC(=O)c5ccccc5OC[C@@H](C)NC4=O)CC3)c2C)c1	643560745	GNQBJELFQGFLRO-OAQYLSRUSA-N	574.682	3.304	0	40	KGAB	
O=C(c1cn2cc(Cl)ccc2n1)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1	1565556181	YBIQWDPUBQHVDS-CUNXSJBXSA-N	501.974	3.420	0	40	KGAB	
O=C1N[C@H]2CCN(C(=O)Cn3cc(C(F)(F)F)cn3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037957030	TZLZQEKRHKNMTN-PZUNEJSGSA-N	587.643	3.110	0	40	KGAB	
CO[C@@H](C)C(=O)O[C@@H](C)C(=O)Oc1cc2occ(-c3ccc(OC(=O)[C@@H](C)OC(=O)[C@@H](C)OC)cc3)c(=O)c2cc1OC(=O)[C@H](C)OC(=O)[C@@H](C)OC	2060993688	PHQJSUPVZGVLNA-BTOHRNCKSA-N	744.699	3.076	0	40	KGAB	
Cn1c(=O)c2c(nc(Sc3nc4ccccc4n3Cc3cccc(Br)c3)n2C)n(C)c1=O	1001468	SNNDXNGLXSCBDO-UHFFFAOYSA-N	511.405	3.282	0	40	KGAB	
CC(C)[C@@H](C(=O)Nc1ccc(N(C)C)cc1)N(Cc1cccnc1)C(=O)CN1C(=O)C(=O)c2ccccc21	8695835	UACBUQKQIHTXLE-SANMLTNESA-N	513.598	3.369	0	40	KGAB	
O=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1)NC1CCCC1	9600059	GVKYPKIEUHAWOS-UHFFFAOYSA-N	509.679	3.116	0	40	KGAB	
CCOCCCNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	9763035	VJRLLPNWJMWKOI-UHFFFAOYSA-N	501.001	3.104	0	40	KGAB	
Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)o2)c1	12714938	PCZIRLCVBIEHSB-UWJYYQICSA-N	511.604	3.026	0	40	KGAB	
CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)CNC(=O)COc3ccccc3)cc2)cc1	13149954	MRHUTMUWXFIEKD-UHFFFAOYSA-N	505.527	3.015	0	40	KGAB	
CCCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2)[C@H](C(=O)OCCC)S1(=O)=O	17210155	BAQKNEIUYUJSDG-WAPCQROESA-N	519.616	3.148	0	40	KGAB	
O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	20107820	UVTYRUVJKOENSN-XZOQPEGZSA-N	513.660	3.209	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccccc2)C(=O)CNC(=O)c2ccco2)cc1OC	38145974	QXEKFOOGYJUBDJ-CUNXSJBXSA-N	535.597	3.092	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1OCC	44980807	ULUPCKKJOYSFPI-UHFFFAOYSA-N	504.630	3.332	0	40	KGAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1	57594920	JWMONQNPNAWZOG-VWLOTQADSA-N	516.602	3.326	0	40	KGAB	
CC[C@H](c1nnnn1CCOC)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	57641315	NHLHUMHBFJHSBS-HSZRJFAPSA-N	504.591	3.394	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	100870363	AGJCGPSSIDEYTI-YMFQVDJJSA-N	560.413	3.412	0	40	KGAB	
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1)NCc1ccc2c(c1)OCO2	103069825	TWURSJHXAUUDQH-UHFFFAOYSA-N	611.677	3.232	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	222518161	MVKIGXIWBDCAEQ-XMMPIXPASA-N	515.582	3.117	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222942347	ZOQQYNMUEWNYRA-XMMPIXPASA-N	545.702	3.379	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223052562	SUEFWYZAXLNKQM-HNNXBMFYSA-N	560.898	3.431	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223868957	TXXBRRWWIRYEJN-OAHLLOKOSA-N	533.453	3.299	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224368991	OZUZCWVPEIGZMR-OAHLLOKOSA-N	526.442	3.327	0	40	KGAB	
Cc1ccc(C)c(N(Cc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)S(C)(=O)=O)c1	224995903	RIBTUFQXXYHUSW-UHFFFAOYSA-N	541.695	3.416	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225542447	WGUHSUYNXCSWPG-NFBKMPQASA-N	531.675	3.254	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225567786	UIGJJQIKABJRHS-SANMLTNESA-N	540.661	3.133	0	40	KGAB	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)c1	248116427	BFDGTYNIQISKPM-GYKHTSFTSA-N	510.525	3.483	0	40	KGAB	
O=C(NCCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c2ccccc2O1	260740034	LDOFGOMTKCEKAM-WNCULLNHSA-N	533.650	3.240	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	261019277	VVSUGELVLQEOKO-MSOLQXFVSA-N	510.056	3.447	0	40	KGAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	408621815	PAIMKLLWYITLET-UHFFFAOYSA-N	511.600	3.296	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408862909	JGAMSOHADGVXOL-XPCGLTFESA-N	509.628	3.161	0	40	KGAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O	409243285	RNNMUMINVWFJBJ-HYARGMPZSA-N	518.501	3.383	0	40	KGAB	
COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1ccc(OC)c(OC)c1OC	524730529	MBRAEVPSSZSKFZ-KUZKVMKQSA-N	531.694	3.361	0	40	KGAB	biogenic
Cc1ccc(S(=O)(=O)Nc2ccc(N([C@H]3CS(=O)(=O)C[C@@H]3O)S(=O)(=O)c3ccc(C)c(C)c3)cc2)cc1C	575422574	NIWJFMHAUPHULB-UIOOFZCWSA-N	578.734	3.074	0	40	KGAB	
Cc1nn(CCNC(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)c(C)c1Cl	643558208	HRHRWJQTJPMPBR-UHFFFAOYSA-N	516.086	3.273	0	40	KGAB	
NCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CC[C@@H](C(=O)N2CCC(CCc3ccccc3)CC2)NC(=O)c2ccccc2OC[C@H]2CCCN2C1=O	643575234	LZWWHPVBGDWSDC-OPYZDSKYSA-N	728.935	3.425	0	40	KGAB	
CC(=O)N1CCC(N2CC(=O)N3CC[C@@H](CC(=O)NCc4ccccn4)[C@@H](C=CCOc4ccccc4C2)C3)CC1	958317872	VOAHNAXYXBIHEY-UIOOFZCWSA-N	559.711	3.014	0	40	KGAB	
COc1cccc(-c2ccc3c(c2)OCCC2(CCN(Cc4cccs4)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1	1548891140	XWVOPBXPINMPQG-BVAGGSTKSA-N	597.759	3.481	0	40	KGAB	
COc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cc1OC	933771	VEHMVXSISKDVJE-FQEVSTJZSA-N	550.655	3.145	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1	6601465	XRVOXYPTKREJNZ-VGSWGCGISA-N	541.605	3.045	0	40	KGAB	
CC1CCN(C(=O)Cn2cc(S(=O)(=O)CC(=O)Nc3ccc4c(c3)OCCO4)c3ccccc32)CC1	9519876	JLDMFAIMXXLGQD-UHFFFAOYSA-N	511.600	3.083	0	40	KGAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1nc(C)cs1	10127191	MYPLLKVGLDWFQR-VQHVLOKHSA-N	502.622	3.141	0	40	KGAB	
COc1cc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3cccc(Cl)c3)CC2)cc(OC)c1	13085532	BHHMTDPJROBEIB-QHCPKHFHSA-N	502.999	3.217	0	40	KGAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)C1=O	13128467	CRTMRNZOOLHXFU-SANMLTNESA-N	515.551	3.256	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(c2cc(C)ccc2C)CC1	19973215	FKGFGSQHNPQDRB-AREMUKBSSA-N	501.635	3.306	0	40	KGAB	
COc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccccc2)c(OC)c1	20060795	OWJPDWYKYCFLRV-UHFFFAOYSA-N	513.591	3.387	0	40	KGAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccc(OC)cc1	20636960	IEKCPONHVRMGGF-NHCUHLMSSA-N	504.509	3.242	0	40	KGAB	
CCC(=O)c1ccc(OCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1	32910327	XKDVJLYLSGDYQI-UHFFFAOYSA-N	502.589	3.323	0	40	KGAB	
COc1cc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(F)cc5)sc4n3)CC2)cc(OC)c1	35509750	KNLVSBLQIFWGSB-UHFFFAOYSA-N	524.578	3.324	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1OC	38144963	YQALMDZVPBBPBH-FQEVSTJZSA-N	529.644	3.350	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2)cc1Cl	59838599	DACNXEUXNOGFQB-FQEVSTJZSA-N	570.133	3.240	0	40	KGAB	
COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N23)c1	104203099	OUVMHTRJLYGUCD-YFVWJHKLSA-N	539.544	3.461	0	40	KGAB	
O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	108888600	DVUSVPFTOHCDKD-UHFFFAOYSA-N	550.058	3.195	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(N4CCCC4=O)c3)cc2)cc1	215901065	RDRXPUJXIGHVQO-UHFFFAOYSA-N	531.612	3.432	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222769510	BACNODVSGCSXJF-AWEZNQCLSA-N	512.415	3.081	0	40	KGAB	
Cc1[nH]c(C)c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1I	223170657	MUMDWSXEUNECML-WOJBJXKFSA-N	525.460	3.326	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223812316	CZJFXLYFQFJKTQ-QFIPXVFZSA-N	537.654	3.333	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	224065623	IYADPVINWSHMMP-SFHVURJKSA-N	507.628	3.241	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224667071	IJTDMTBKRMEFNC-QGZVFWFLSA-N	518.035	3.351	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225590425	LGZKBDQDJKMHBN-SANMLTNESA-N	507.656	3.310	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225684315	BVWCFYXHUWCKNB-KRWDZBQOSA-N	589.471	3.386	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H]5Sc6[nH]c(=O)sc6[C@@](C)(CC)[C@H]45)[C@H]3C2=O)cc1	245228857	HPNONBOBUBEYER-YLCYSOMBSA-N	555.678	3.261	0	40	KGAB	
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCN(C(=O)[C@H]4CCCN(C(=O)OC(C)(C)C)C4)CC3)n2)[nH]n1	257231660	GHSCZYGCOBVWIG-QHCPKHFHSA-N	581.766	3.432	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCO2	260884246	PJFIKRRAAFTJPW-QGZVFWFLSA-N	568.490	3.276	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261028023	WTHNLXHYPDZEOJ-GCJKJVERSA-N	537.654	3.331	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OCC	408739079	SRWHEWKISIUXIM-FCKOQQNDSA-N	508.596	3.301	0	40	KGAB	
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)c(OC)c1	409021820	ADWYTDGFTXTBOU-CKUFSQJBSA-N	647.500	3.050	0	40	KGAB	
CN(CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C)C(=O)CCc1cnn(C)c1	643559531	PHMXQIVNFXTNII-DEOSSOPVSA-N	511.667	3.143	0	40	KGAB	
COc1cc(CN2CCC3(CCCCc4ccccc4OCCNC(=O)[C@H](C)NC3=O)CC2)cc2c1OCO2	643561290	DSLIUQNFOQAPDK-NRFANRHFSA-N	537.657	3.432	0	40	KGAB	
COc1cccc(CCCNC(=O)[C@@H]2CCC(=O)NC3(CCCC3)C(=O)N[C@H](C(C)C)COc3ccccc3C(=O)N2)c1	643572113	OEVDCWTZWGVIRG-SVBPBHIXSA-N	592.737	3.285	0	40	KGAB	
Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1	2037905434	DVSSJAFPTJAPNL-SANMLTNESA-N	521.630	3.287	0	40	KGAB	
CO[C@@H](C)C(=O)O[C@H](C)C(=O)Oc1ccc2c(=O)c(-c3ccc(OC(=O)[C@@H](C)OC(=O)[C@@H](C)OC)cc3)coc2c1	2060999955	DEDSRJVGFPZJNX-XMTFNYHQSA-N	570.547	3.204	0	40	KGAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(S)nc3c2)cc1	3052045	OEDUBIFPEDXZTH-UHFFFAOYSA-N	512.657	3.196	0	40	KGAB	
O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	12549294	IHGLGLPNOBYEKO-RUZDIDTESA-N	511.575	3.283	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)NC2CCCCC2)C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)c1	12710145	RYOQCORFCDKLCJ-QNGWXLTQSA-N	527.643	3.201	0	40	KGAB	
CCOC(=O)c1c(CN2CCN(CCO)CC2)n(-c2ccccc2)c2cc(Br)c(O)cc12	19830660	LAMMKLVPNOMHMX-UHFFFAOYSA-N	502.409	3.385	0	40	KGAB	
Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)c1	20456118	OAYUFZPVYZQZGE-GOSISDBHSA-N	502.618	3.292	0	40	KGAB	
Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)cc2)c1	59851839	QCRVLTFTXSAFKV-UHFFFAOYSA-N	531.656	3.050	0	40	KGAB	
O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc(OC(F)(F)F)cc1	67890436	SCSCWDCSRKHPLN-CLAROIROSA-N	578.510	3.037	0	40	KGAB	biogenic,in-vitro
COc1cc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc(OC)c1OC	100310140	BQOAYINCIVKDPX-NRFANRHFSA-N	555.657	3.461	0	40	KGAB	
CCN1/C(=c2/s/c(=C3/C(=O)N(c4ccccc4)C(=S)N3C)n(CC)c2=O)Sc2ccc(OC)cc21	100500530	AUQJTFMUVLNQJF-SRPFLQSCSA-N	524.693	3.008	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)sc2cc(OC)ccc21	100877068	JQFQVOKTPCVANJ-JPUQDIAOSA-N	517.629	3.046	0	40	KGAB	
CS(=O)(=O)c1ncc(Cl)c(C(=O)N(C(=O)c2nc(S(C)(=O)=O)ncc2Cl)c2c(Cl)cccc2Cl)n1	139627303	HUMGKFHBOFSKLI-UHFFFAOYSA-N	599.261	3.174	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224116288	FCRVVXKJQTUCDH-INIZCTEOSA-N	550.475	3.316	0	40	KGAB	
COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@@H](C)C(=O)NC(C)C)c1	225663489	ZCFVNRFEWVEOKQ-FQEVSTJZSA-N	511.644	3.411	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCC2)c1	260741718	BEBMGMICAHIGSP-HXUWFJFHSA-N	518.655	3.223	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	408609540	PAAAJDULXRLORG-UHFFFAOYSA-N	526.567	3.411	0	40	KGAB	
Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)cc1	408653604	IVOXJWDAUIMALM-CQSZACIVSA-N	508.756	3.086	0	40	KGAB	
Cc1cc(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)cc(C)c1Br	408677090	DSFCGJMWTXHYFM-QNVNORHNSA-N	503.393	3.379	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	408725753	JOJZECXXADHSIL-ZDGAQAAHSA-N	538.622	3.223	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(C(=O)O)cc3)c2=O)=N1	408883693	RWOQURCCDGFNRD-IGSWSUAKSA-N	536.606	3.294	0	40	KGAB	
CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O	4574804	KFYSYAFUDRHGBQ-GQDFKNHFSA-N	668.788	3.428	0	40	KGAB	
O=C(O)C[C@@H](NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	5030909	USXKMIMHKQJFIE-LOSJGSFVSA-N	562.575	3.118	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N	6462045	WBTCUMNLSZRMAJ-GOSISDBHSA-N	501.634	3.280	0	40	KGAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(OC)c(OC)c1	6860668	LKYQWTCQIRWKST-MHECFPHRSA-N	567.668	3.087	0	40	KGAB	
Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)c1	9382003	XKQCBFLJXMURPH-UHFFFAOYSA-N	516.505	3.293	0	40	KGAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)CC	12528857	UXYFOHFIBWBRQS-HSZRJFAPSA-N	517.648	3.036	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)COc1ccc(C(=O)OCC(=O)N2C[C@@H](C)O[C@H](C)C2)cc1OC	12648865	CFAXSKGKZSYWHA-HZPDHXFCSA-N	520.966	3.167	0	40	KGAB	
COc1cc2ccccc2cc1C(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	38152758	GPQWLVYOSNEIOJ-UHFFFAOYSA-N	530.581	3.175	0	40	KGAB	
O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cc(Cl)cc(Cl)c1	59781005	VQEYURGGZKTSFM-OAQYLSRUSA-N	572.415	3.490	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](N[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)CC2	95848790	DINYYSXLAGRWQI-HNXNDRGNSA-N	703.763	3.122	0	40	KGAB	
COC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1	97945507	VTLXQIGAMPAIOW-UHFFFAOYSA-N	529.640	3.155	0	40	KGAB	
CCOC(=O)C1=C(CN2CCC(NC(C)=O)(c3ccc(OC)cc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1	100466095	SDBAGKIUGWWSGN-AREMUKBSSA-N	536.629	3.002	0	40	KGAB	
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(F)cc5)[C@H]34)[C@@H]2C1=O	100922519	WBCREZAIJXHMHW-UKWDHBBGSA-N	502.589	3.158	0	40	KGAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc(Br)cc1	102867358	ZODYYVLSJFNACI-IMIIHFCZSA-N	518.367	3.322	0	40	KGAB	
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21	103120595	GPRQNTAWHUIEMJ-OAHLLOKOSA-N	541.607	3.201	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222396673	FGRPDQDOZAOFPH-QFIPXVFZSA-N	517.648	3.212	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222519483	IERNESWQVSUZBK-AUSIDOKSSA-N	549.690	3.201	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223110831	QRGBVLXGYPTQPX-HHHXNRCGSA-N	535.666	3.431	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224503501	XHGFDDHPTDPYON-OAQYLSRUSA-N	531.675	3.194	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	224527008	UXVMYDXAIYYZMU-UHFFFAOYSA-N	535.688	3.226	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(F)cc1)c1ccc(I)cc1	224724306	UMTOBOJLJMHMQY-UHFFFAOYSA-N	520.364	3.172	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1	225506538	PVQRDHHMLXWYBK-FQEVSTJZSA-N	505.662	3.291	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	225514462	PSXJXJHJSSJNNR-VWLOTQADSA-N	551.665	3.000	0	40	KGAB	
O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1	226089165	TWMOBMCSDUETNC-VWLOTQADSA-N	555.722	3.384	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1	260893556	LYTSWYVBRLZROA-HSZRJFAPSA-N	516.708	3.148	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)c(C)c1	408562256	YMTIMZKPUAVXLL-QHCPKHFHSA-N	513.660	3.086	0	40	KGAB	
O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408592910	MGLWQENRTSCDOK-XMMPIXPASA-N	542.057	3.303	0	40	KGAB	
Cc1cccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)S(C)(=O)=O)c1	408677351	CUMIYKBEWWMSQI-UHFFFAOYSA-N	508.647	3.437	0	40	KGAB	
COc1ccc(-c2nnc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)o2)cc1OC	408714685	VFMCZURAAMTKKR-UHFFFAOYSA-N	535.022	3.467	0	40	KGAB	
CSc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C(=O)N1CCOCC1	408715047	YRMBHDVLXXEGTO-UHFFFAOYSA-N	529.606	3.411	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1	408769813	PFFWJXNHDDFSPQ-JUTHHCEFSA-N	648.475	3.345	0	40	KGAB	
Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)c1	409383102	ZFROTASLNIHOOL-UHFFFAOYSA-N	523.611	3.248	0	40	KGAB	
Cc1ccc(Cl)cc1S(=O)(=O)NCCN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cc(Cl)ccc1C	575426375	SERLBMZAYZYWCC-OAQYLSRUSA-N	569.554	3.157	0	40	KGAB	
CCCc1cnc(Nc2cc(C)nc(C3CCN(C(=O)[C@H]4[C@H]5C=C[C@@]6(CN(C)C(=O)[C@H]46)O5)CC3)n2)s1	585263449	JYIIVTZVIGDEQK-NYWXEVPUSA-N	508.648	3.055	0	40	KGAB	
CC(=O)N1CCN(Cc2ccc(OCCCn3cc(C)ccc3=O)cc2)C[C@@](O)(COc2ccc(F)cc2)C1	585279699	FXQWIKPIHOSFLZ-PMERELPUSA-N	537.632	3.239	0	40	KGAB	
CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CN3CCCCCC3=O)CCO2)C1=O	643556865	QKZLJSSLVWAOPL-GDLZYMKVSA-N	513.679	3.421	0	40	KGAB	
COc1ccc(CC(=O)N2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)cc1	1615105934	DQEWJBYVFBCZOZ-XNFLFYSQSA-N	559.707	3.445	0	40	KGAB	
COCCCN(C(=S)NC(=O)c1ccc(C(C)(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	3306783	LFJHJOQLGZKPCB-UHFFFAOYSA-N	523.659	3.022	0	40	KGAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2cccs2)cc1	6074690	MDDMSBXGVBIKPR-GOSISDBHSA-N	501.634	3.193	0	40	KGAB	
COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCN(c4ccccn4)CC2)n3C)cc1	9487946	UFVHYJHMLNWZTQ-UHFFFAOYSA-N	500.603	3.359	0	40	KGAB	
CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1sccc1C(N)=O	14359309	GOKZOPYQHWYAIQ-CQSZACIVSA-N	504.417	3.187	0	40	KGAB	
O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1I	15905873	GTMIYFLIRMSBHB-UHFFFAOYSA-N	506.749	3.218	0	40	KGAB	
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)CSc1nnc([C@@H](C)NC(=O)OC(C)(C)C)o1	15956711	UABGSVNDWOGHBM-FZKQIMNGSA-N	515.592	3.355	0	40	KGAB	biogenic
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)cc1	16216863	BHBFCMYAJVGJMK-UHFFFAOYSA-N	509.584	3.002	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	19940732	MLGKURVULLTWMF-ZEQKJWHPSA-N	517.609	3.307	0	40	KGAB	
CCn1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2C)=C(C)N=3)n1	22838160	DYWGDVUXNMCPOD-ZMIGGIFCSA-N	513.623	3.407	0	40	KGAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccccc1F	59853661	JIZOQRFYXPBYBQ-UHFFFAOYSA-N	524.571	3.017	0	40	KGAB	
COc1cccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)c1	100310254	QGUVUQNTVDXIAU-HSZRJFAPSA-N	537.642	3.371	0	40	KGAB	
CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC	100342775	LHDYNGFEVDDAGP-MHWRWJLKSA-N	527.393	3.058	0	40	KGAB	
CCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)cc2C1=O	103130060	YMNNYKLXHRVSJE-UHFFFAOYSA-N	541.626	3.361	0	40	KGAB	
COc1cccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(=O)(=O)c2ccc(C)cc2)c1	113634377	HPIQPKNOJXUUBE-UHFFFAOYSA-N	557.694	3.040	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222437943	WYMRXLBTECFQGQ-DEOSSOPVSA-N	501.649	3.296	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(OC)c1	222724713	NZZNFGBZXLYHTJ-IBGZPJMESA-N	519.664	3.110	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)c2ccccc2O1	222780033	FQYQDFTXERPIJS-RUZDIDTESA-N	522.579	3.092	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222948133	SULFLBUKEYGPQL-DEOSSOPVSA-N	537.638	3.207	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223172405	NUPMCJWIEKZOKE-LJQANCHMSA-N	577.872	3.264	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223960355	DSNCFVWAWXOMLO-OAHLLOKOSA-N	546.434	3.437	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224868758	IJCSDEKAKYUQRF-SFHVURJKSA-N	521.611	3.044	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225328757	MCEYBAHVZRYYQY-GJZGRUSLSA-N	526.442	3.470	0	40	KGAB	
COc1ccccc1N(CCCC(=O)NCc1nc(-c2cccc(Br)c2)no1)S(C)(=O)=O	225537063	RPIUMPFKKUHTMY-UHFFFAOYSA-N	523.409	3.370	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1	226027759	UATRBNSHTJMLBG-UHFFFAOYSA-N	519.620	3.180	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	260863140	WIYBHHOCAIUHAD-OAQYLSRUSA-N	599.706	3.470	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	260873217	BGXQDKOIWSVYTR-RDPSFJRHSA-N	503.665	3.492	0	40	KGAB	
O=C([C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)CC1	408861985	HBVNUODGVAHMFQ-NDEPHWFRSA-N	567.733	3.232	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409154144	MVKOQQLUBTUKKY-BJYVYPIYSA-N	657.745	3.206	0	40	KGAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)NCCc1ccc2c(c1)OCCO2	643558362	JTPQQLCFAYGPIS-UHFFFAOYSA-N	521.658	3.120	0	40	KGAB	
COc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)COc3ccccc3C(=O)N2)cc1OC	643565475	GYQBDZMOSAWCIB-FWVWFNHBSA-N	610.752	3.005	0	40	KGAB	
CCC(CC)C(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C)CC3)[C@@H](C=CCOc3ccccc3C1)C2	958317860	UHVDRLLYQRJAFZ-DQEYMECFSA-N	524.706	3.029	0	40	KGAB	
O=C(CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)Nc1ccc2c(c1)OCCO2	2037879482	YXMDBZYGWGLTSM-KJYTXNCISA-N	602.732	3.077	0	40	KGAB	
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4ccccc4)c(=O)n32)ccc1OC(C)=O	2671655	PHCCBSNVMMECBS-VVNKCDPRSA-N	520.607	3.368	0	40	KGAB	
COc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)o2)cc(OC)c1OC	2723545	GTPZSIRCJSAHRW-UHFFFAOYSA-N	502.549	3.189	0	40	KGAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc3ncccc3c2)c1	6176926	XZHNMSACTRLJKK-RDPSFJRHSA-N	560.636	3.064	0	40	KGAB	
CCOC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC	8430222	LHDYNGFEVDDAGP-YBEGLDIGSA-N	527.393	3.058	0	40	KGAB	
C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21	8694403	SVVJBRQSLDVXKB-HXUWFJFHSA-N	516.577	3.463	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O	12540503	SGPCXTSFUDDCQT-HMAPJEAMSA-N	512.547	3.344	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(Cl)c1Cl	19855830	CKMFNFOZJXVQKB-UHFFFAOYSA-N	506.433	3.183	0	40	KGAB	
CCCn1nnc(NC(=S)NC(=O)/C=C/c2cc(Br)cc(Br)c2OC)n1	32118955	LTIFUEFTPYGMRF-SNAWJCMRSA-N	504.208	3.143	0	40	KGAB	
COc1nsnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1	36621766	QYAPMBXNINPEPR-UHFFFAOYSA-N	507.663	3.377	0	40	KGAB	
CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)C(=O)N(Cc3ccncc3)C4=O)CC2)cc1	38144620	JUPKRAYQYDKUNL-UHFFFAOYSA-N	546.649	3.322	0	40	KGAB	
O=C(C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1	60028719	NJBXIACZUAXXBM-UHFFFAOYSA-N	560.525	3.068	0	40	KGAB	
CN(C)c1ccc(NC(=S)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1	67870840	NEAZVCFXRYQFAR-FMLGWJCWSA-N	520.747	3.030	0	40	KGAB	biogenic,in-vitro
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1OC	100276372	YNOYEQUHMQSMMX-HOFKKMOUSA-N	566.634	3.304	0	40	KGAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	101392648	HNWJNTOYVAMQOQ-AYWGPLOBSA-N	501.608	3.315	0	40	KGAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)s1)c1ccc(Cl)cc1	222651716	CPTDYZKAWARHJP-OAHLLOKOSA-N	522.008	3.153	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1OC	222724916	WPDWHEDSKUUHQC-IBGZPJMESA-N	519.664	3.110	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	222964056	HCOBVXSUUIUQCH-CQSZACIVSA-N	504.411	3.452	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223035731	UMLXGJSUUJLPBR-HHHXNRCGSA-N	519.667	3.446	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223048929	HBCLADJCWVXNBN-QGZVFWFLSA-N	510.454	3.077	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223747935	URRMRZVZMMSUPI-AREMUKBSSA-N	583.707	3.255	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224554452	BGLVQBWGAIYPIY-VWLOTQADSA-N	548.681	3.313	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225197466	GMZGLSLPTUBXCY-FQEVSTJZSA-N	549.665	3.477	0	40	KGAB	
COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)cc1C	225263537	VBHROCCGMDICPQ-RPBOFIJWSA-N	516.631	3.473	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	225415232	GLHURTOEGGYHMA-LJQANCHMSA-N	513.591	3.193	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1	226035348	OMXOCXOMBBOGPI-UHFFFAOYSA-N	550.058	3.359	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@]3(CCCN(CC(=O)Nc4ccc5c(c4)oc(=O)n5C)C3)OC[C@@H]2CC(C)C)cc1	257344006	ZVJSAIFXVSFQOD-MUAVYFROSA-N	570.712	3.349	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260717377	GBWXBTBONYJYGX-QGZVFWFLSA-N	526.055	3.065	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1cccc(C(F)(F)F)c1	408619158	MQKPQZVYXYHTBH-UHFFFAOYSA-N	506.506	3.435	0	40	KGAB	
CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2nnc(CC)s2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1	408992941	VEBQYJBGUAYFHF-LJQANCHMSA-N	535.648	3.336	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC(=O)OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409045824	IQIMJUIAZWMRSD-YCLJBNKMSA-N	733.590	3.072	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)CC1	409068030	JVMCWMVLJLWUCD-UHFFFAOYSA-N	538.464	3.249	0	40	KGAB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(C)cc2)c1	409369561	CYROSMNADSZXGH-DHIUTWEWSA-N	507.495	3.487	0	40	KGAB	
Cc1ccc(S(=O)(=O)Nc2ccc(N([C@@H]3CS(=O)(=O)C[C@H]3O)S(=O)(=O)c3ccc(C)cc3C)cc2)c(C)c1	575425663	WBDZOEXPOKSJOD-DNQXCXABSA-N	578.734	3.074	0	40	KGAB	
Cc1cc(C)n(CC(=O)N2CCC3(CCCCc4ccccc4OC[C@@H]4CCCN4C3=O)CC2)c(=O)n1	643557254	LGPLQYNBLZEOQK-DEOSSOPVSA-N	506.647	3.265	0	40	KGAB	
O=C1NC2(CCOc3cc(-c4cccnc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1cc(-c3ccccc3)no1)CC2	1548888908	CBJSJHYECHLXGO-UHSQPCAPSA-N	629.739	3.461	0	40	KGAB	
CCc1nccn1CCCOc1cc(CN2CC[C@H](O)[C@@](O)(COc3cccc(F)c3)C2)ccc1OC	2037946865	JJUMGGHDORKJRP-XCZPVHLTSA-N	513.610	3.439	0	40	KGAB	
CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3I)cc2)CC1	4121701	FVPSELHIEFTUAI-UHFFFAOYSA-N	522.412	3.477	0	40	KGAB	
CC[C@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(CC(=O)c4ccc(OC)cc4)c(=O)n3c2c1	45943605	FKQGQNOYTGTCQA-SFHVURJKSA-N	519.602	3.277	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1cccs1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100378047	OAEUUWUJMJHHCR-CPJSRVTESA-N	571.652	3.097	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H]2[C@@H]3C(=O)N(CCC(C)C)[C@@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@@]2(C)O4)cc1	100432088	TXRSHIDRZUWVSK-NFUBDXERSA-N	531.653	3.215	0	40	KGAB	
O=C(N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl)N1CCOCC1	102580610	PXXWQVZHRHBKIO-LLVKDONJSA-N	537.638	3.316	0	40	KGAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	102642845	PCUGUZYTNKHQGW-IUKMQXEJSA-N	561.660	3.332	0	40	KGAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)CC1	103116171	PRFHSBUNMHJAER-UHFFFAOYSA-N	550.633	3.323	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1Br	104654299	HHCCJQVTBJQSKP-UHFFFAOYSA-N	530.466	3.028	0	40	KGAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	113946555	YIYVDIBXQXFVNQ-DEOSSOPVSA-N	542.013	3.407	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	222449806	PTUYPRCZQUKAGM-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	222782089	RPLVDTCSMGHQOI-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223432849	LCRNIJQYSQXEKY-HXUWFJFHSA-N	516.447	3.321	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC1CCCC1	223779721	KZOGCGDQTCQHNP-FQEVSTJZSA-N	518.655	3.223	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223911505	QRPQQBFKASEZMD-INIZCTEOSA-N	528.444	3.298	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224343892	URFJQRAJTIVINF-HXUWFJFHSA-N	513.035	3.035	0	40	KGAB	
O=C(COc1ccc(I)cc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224405908	MWCHSJFEFODIQX-UHFFFAOYSA-N	544.411	3.040	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224463519	FYITUYAHWFQCOP-NRFANRHFSA-N	503.665	3.268	0	40	KGAB	
CCCCCn1c(COc2ccc(C)cc2)nnc1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O	248249057	IDHMNZSPRJRTPO-IDQMCBRQSA-N	620.725	3.104	0	40	KGAB	
C/C=C(\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@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@]3(C)C(=O)[C@@H](OC(C)=O)C(=C1C)C2(C)C	257402920	DBXFAPJCZABTDR-PSPXYTQOSA-N	831.912	3.388	0	40	KGAB	biogenic,in-vitro
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260994658	QMJNAAPUXHPTNG-SFTDATJTSA-N	503.665	3.410	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260999999	RPJJXODSWAFFFQ-UXHICEINSA-N	519.664	3.110	0	40	KGAB	
O=C(COc1ccc(N2C[C@H](C(=O)NCCCn3ccnc3)CC2=O)cc1)Nc1ccc(Br)cc1	408580103	QAYHGXWTJZGZSM-GOSISDBHSA-N	540.418	3.223	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)OCC)cc3)c(=O)n2[C@H]1c1cccc(OC)c1	408877338	UZCSWMOHBPXTKJ-RNHBDSLOSA-N	521.595	3.005	0	40	KGAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(I)cc(OC)c3OC)c2=O)=N1	409029742	AVWSKUOAPLUNNS-PRWBYUBPSA-N	590.439	3.420	0	40	KGAB	
COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc(OC)c(O)cc1Br	409056446	RJLOGMAWBYGQLU-PXNMLYILSA-N	507.362	3.320	0	40	KGAB	
Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)[C@H](O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)N1CCCNC1	504134280	ZPNNSMMTNANTMX-SIBFEXGNSA-N	628.814	3.345	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)c(C)c3)C2)cc1OCCn1ccnc1C	585281188	GGPRJSJUAHRCFS-PMERELPUSA-N	536.673	3.370	0	40	KGAB	
Cc1cccc(C)c1NC(=O)CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1	2037879490	ZOQHBLJMNZWBCR-LJAQVGFWSA-N	504.631	3.209	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccncc3)n2)o1	904053	RPCRZNCBHNIKSF-KCWPFWIISA-N	552.595	3.254	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(CCc4ccccc4)C3=O)c2)cc1	1785748	GQLFUNKXCZTXOA-UHFFFAOYSA-N	524.986	3.060	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1cccc(OC)c1	2049512	PTTZTCUDOYALKP-NKLXDWDJSA-N	570.623	3.408	0	40	KGAB	
COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C[C@H]4CCCO4)CC(=O)N32)cc(OC)c1OC	2149910	GKZSVBLZGICNGG-HIIGZGGBSA-N	505.571	3.058	0	40	KGAB	biogenic
COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)cc1OC	3582368	IUMYMYGJBNKZQM-UHFFFAOYSA-N	507.572	3.454	0	40	KGAB	
COC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OC(=O)CNC(=O)OC(C)(C)C)cc1)NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C	4015556	IEUAHCFIAIJRCW-CAOCKLPOSA-N	650.770	3.007	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(CCc3ccc(OC)c(OC)c3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1	6196641	FEYYRSUMGOECTH-DEOSSOPVSA-N	548.644	3.354	0	40	KGAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1	6860677	PILQFNQOUMENQU-PGRDOPGGSA-N	525.606	3.209	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1	7058887	LLQLLMOFNSGXOJ-QFIPXVFZSA-N	523.615	3.288	0	40	KGAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)c1C	12473209	CFPDNKWQBIPRRD-AVRDEDQJSA-N	525.606	3.263	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1	16309927	POHRHZRSIVUNOL-UHFFFAOYSA-N	523.611	3.310	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2	18083153	OKKRQDMMOSHXRI-IWENEADUSA-N	514.011	3.457	0	40	KGAB	
CN1CCN(CCCNC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1	22934707	QCAXRNUAFYPGJQ-UHFFFAOYSA-N	506.672	3.449	0	40	KGAB	
CCCN(C(=O)CNc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	103006862	SWAUHBQPBNYIET-UHFFFAOYSA-N	584.633	3.046	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223039060	RCFHMVYNZNQNTF-OAQYLSRUSA-N	524.481	3.385	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223122165	WFWNLMMGRIUCPH-LJQANCHMSA-N	530.872	3.422	0	40	KGAB	
COc1cccc(OCCNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1	223498092	YEPPTAIBYYCIAD-UHFFFAOYSA-N	500.573	3.103	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223794668	BWLYZQNWHMBHPF-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224479202	LPXXHFNWKOCICJ-NRFANRHFSA-N	533.691	3.440	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225626539	QWHNJKFNJWWPRI-JXFKEZNVSA-N	506.024	3.207	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225664310	SHYYZRVLQPOAID-SFHVURJKSA-N	525.618	3.462	0	40	KGAB	
O=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(OC(F)(F)F)cc4)C[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1	253402987	PGEOJOAFYCOUSY-BJBOMGFNSA-N	674.717	3.270	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1C(=O)N1CCOCC1	408693348	PKDSSJUVLVFUOA-UHFFFAOYSA-N	559.666	3.386	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCC(N(C)C)CC4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408987375	OJGDTYAHHNSILM-QPWQWLJXSA-N	594.734	3.329	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1	409016059	BHIYOUYQOSDUCG-XZCUBSEASA-N	572.643	3.298	0	40	KGAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(OCC(=O)O)c(I)c3)c2=O)=N1	409034585	OGXOJIXSSBYYBQ-VTCDDQIKSA-N	730.318	3.471	0	40	KGAB	
CCOC(=O)COc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC	409036485	RNAGGIWICUJKOO-XQYVJAMISA-N	747.617	3.462	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(Br)c1OC	409251633	VDFTYNOPYIJHDF-MHWRWJLKSA-N	504.337	3.396	0	40	KGAB	
COc1cccc(NC(=O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)c1	409380404	MKFVIOGYIAUJHS-SXOMAYOGSA-N	639.566	3.037	0	40	KGAB	
CO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)c2ccc(Cl)c(Cl)c2)CCCCOC[C@@H](O)[C@H]1O	643551570	TVOWWFMZIBKQMC-OTUUDDROSA-N	533.493	3.246	0	40	KGAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cc(C)nc3c2c(C)nn3C)Cc2ccccc21	643554258	FFPSQHDRIVUQCO-UHFFFAOYSA-N	506.651	3.321	0	40	KGAB	
Cc1ccc(C(C)C)c(OCCNC(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)N(C)CCOc3ccccc3C(=O)N2)c1	643579208	UZGPPNMHBLNAFP-IZZNHLLZSA-N	580.726	3.184	0	40	KGAB	
COc1ccc(OC)c([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)c1	6074812	YWOCWAKMXOBPKJ-FQEVSTJZSA-N	529.594	3.283	0	40	KGAB	
O=c1nc(C2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)[nH]c2c1nnn2Cc1ccc(F)cc1	6173109	NWFCQABHYUFLNX-UHFFFAOYSA-N	552.510	3.169	0	40	KGAB	
COc1ccc([C@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)N(C)C)cc1	12521270	AHXDFVGWUMIUDB-QHCPKHFHSA-N	511.600	3.300	0	40	KGAB	
CC[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	12888533	MIJFYFCMXLDURB-USAOXFDNSA-N	517.663	3.027	0	40	KGAB	biogenic
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)cc1Cl	59652672	ZQWBJKTYIUQQNA-UHFFFAOYSA-N	519.988	3.232	0	40	KGAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1	59838370	SGBBJYYTKFRRLO-SANMLTNESA-N	559.685	3.206	0	40	KGAB	
CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cc(F)ccc21	100873496	PQBZPGIZROKTKC-OONGNWCQSA-N	521.636	3.417	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)ccc2Cl)C[C@H](C)O1	108842121	OENMYQFODNMISZ-RXBWTVHKSA-N	501.045	3.378	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222422396	JJSLBNLSTFXRJS-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	222782302	DECGERNOSCOIGU-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223035363	OMNIVKYDGGVRQA-FQEVSTJZSA-N	503.665	3.410	0	40	KGAB	
COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223037127	DIMDNZHVWVXTIJ-LJAQVGFWSA-N	563.720	3.463	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223269876	LIVLXKBEUKWSED-HXUWFJFHSA-N	558.484	3.474	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	223878598	JXGZONVKEFYDAA-IBGZPJMESA-N	519.639	3.467	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224122323	YRTFVWIOFZFIQW-NRFANRHFSA-N	503.665	3.349	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224998823	WZILXDLVDJGGAL-LJQANCHMSA-N	507.628	3.324	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225223396	WKTPKOKGBLHMIS-RBUKOAKNSA-N	507.628	3.241	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225453475	APGVBBUSYYARCG-CQSZACIVSA-N	561.296	3.141	0	40	KGAB	
CC[C@@H]1OC(=O)[C@H](C)[C@H](C[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](C[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	252492922	MXPKQMSTINHJFY-WZUQIELDSA-N	745.052	3.228	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260968334	MCCFANMQVUIBJG-CPJSRVTESA-N	515.676	3.420	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1cccc(OC)c1	409018037	PSIMABGTBYQUGU-ZVANETARSA-N	587.448	3.033	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(OC)c4O)c(=O)n32)cc1	409037452	CNHMZUMWNOKZOE-XOYGFPHKSA-N	508.596	3.300	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409044605	OKJRIUSJNBYHMF-GFPOGIEWSA-N	609.701	3.332	0	40	KGAB	
COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O	524729762	IQYIGNPKWPCSTH-JMQGSBJISA-N	547.564	3.214	0	40	KGAB	biogenic
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)N3CCC[C@H]3C(=O)N[C@H](CC(C)C)COc3ccccc3C(=O)N2)cc1OC	643565543	IZVQSSPBJBDYPE-STXQHDJLSA-N	622.763	3.246	0	40	KGAB	
CN1CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCCc2c[nH]c3ccccc23)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643574670	IWFNTYCAWGYBAD-JNBVYXHXSA-N	728.850	3.321	0	40	KGAB	
CC(=O)O[C@@H]1[C@]2(OC(C)=O)C[C@H]3C(=O)C(C)(C)C[C@H]3[C@]1(C)[C@@H](OC(C)=O)[C@@]1(O)C[C@@H](C)[C@@H](OC(=O)c3ccccc3)[C@H]1[C@H]2OC(C)=O	1772591333	TUNAWLSSRDOJBO-XJDQEJSDSA-N	656.725	3.351	0	40	KGAB	
Cc1ccc(S(=O)(=O)N[C@H](CSCc2ccccc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)cc1	5460780	IOWMTLVMAZSGHZ-DNQXCXABSA-N	528.652	3.093	0	40	KGAB	
C1CCN(c2nc(NNc3nc(N4CCCCC4)nc(N4CCCCC4)n3)nc(N3CCCCC3)n2)CC1	6073452	TXZBWDYBKRBIJQ-UHFFFAOYSA-N	522.706	3.457	0	40	KGAB	
Cc1nc(-c2ccccc2Br)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CSCC(=O)O)n1	15672658	HJZCBAHQRNTYMV-JZXOWHBKSA-N	519.465	3.326	0	40	KGAB	biogenic,in-vitro
CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(=O)[nH]c1=O	23078081	FPXXNZJNWBZAOO-UHFFFAOYSA-N	504.031	3.114	0	40	KGAB	
COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)NCC(=O)O)C(=O)N32)cc1	70700996	DFOWKFQSCWZOJT-JYFHCDHNSA-N	524.533	3.474	0	40	KGAB	biogenic
COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(C(=O)NC(C)C)c3)cc2)cc1	100094774	GDZDHMNXUXDNMY-UHFFFAOYSA-N	533.628	3.444	0	40	KGAB	
C[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12	100164673	JMBVWTIZYQPIAZ-XPVZSIRWSA-N	541.007	3.269	0	40	KGAB	
Cc1ccc(Cn2nnc3c(O)nc([C@@H]4CCCN(S(=O)(=O)c5ccc(S(=O)(=O)N6CCC(C)CC6)cc5)C4)nc32)cc1	100446920	MESLXRFECFUYGT-HSZRJFAPSA-N	625.777	3.273	0	40	KGAB	
CCCC[C@@H](C(=O)N1CCOCCN(C(=O)[C@@H](CCCC)N2C(=O)c3ccccc3C2=O)CCOCC1)N1C(=O)c2ccccc2C1=O	150477366	URNRRTDJEMUGDQ-RNPORBBMSA-N	660.768	3.400	0	40	KGAB	
CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1	215907953	OTONCVWEKHEUDJ-AWEZNQCLSA-N	535.475	3.251	0	40	KGAB	
COc1ccc(NC(=O)c2ccc(NS(C)(=O)=O)c(Cl)c2)cc1S(=O)(=O)N1CCCCC1	216433499	IFNNMVYWUGZEJO-UHFFFAOYSA-N	502.014	3.147	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1cc(OC)c(OC)c(OC)c1	223284870	NEUAGSRNRQXYNP-UHFFFAOYSA-N	506.621	3.145	0	40	KGAB	
CCOc1ccccc1N(CC(=O)Nc1nnc(SCC(=O)OC)s1)S(=O)(=O)c1ccc(C)cc1	223294578	WQDOWXSSNOWQTQ-UHFFFAOYSA-N	536.657	3.344	0	40	KGAB	
COc1ccc(OCCNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1	223584453	XLPTTXJHEFTQJD-UHFFFAOYSA-N	514.600	3.411	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224753539	HLQYZLUTKMSUND-GOSISDBHSA-N	524.481	3.467	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225150239	JTHRFHIDVQOVDI-DEOSSOPVSA-N	501.649	3.297	0	40	KGAB	
O=C(Nc1nc(O)c2ncn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@@H]3O)c2n1)c1ccccc1	254794634	HIJNYMIHLOJOED-QTRWAJEPSA-N	595.568	3.125	0	40	KGAB	
Cc1cc(F)ccc1S(=O)(=O)N1CCC(COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)CC1	257254480	KDFSIMDJTPLUPE-UHFFFAOYSA-N	521.630	3.287	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)c2ccccc2)cc1	260722757	SGPZPQHACBSHGM-LJAQVGFWSA-N	583.707	3.033	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260939392	NUFKKGIUYBZJPS-GOSISDBHSA-N	554.507	3.413	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	261011063	UGBCOZILYBJGCF-MSOLQXFVSA-N	527.062	3.424	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1OC	261070268	PNZYBYKNQHQRCL-QGZVFWFLSA-N	540.082	3.455	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc(C(=O)OC)c1	408605370	GTDFJYSCCPQTDI-UHFFFAOYSA-N	570.620	3.149	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCC(=O)OC)c(Br)c4)c(=O)n32)cc1OCC	408932649	DEIRKTWUNFMPNG-VPVLBGOXSA-N	631.501	3.130	0	40	KGAB	
Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)c1	408963549	ZXHCSYOZNHRLST-UCQKPKSFSA-N	518.595	3.484	0	40	KGAB	
COC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1I	409083506	BECQEWWCMRDNFE-AWNIVKPZSA-N	645.209	3.436	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2=O)=N1	409152133	JENOGSRJLOCTAU-SVXDAGRPSA-N	628.751	3.401	0	40	KGAB	
Cc1c(C(=O)N2CCCC2)sc2[nH]cnc(=NC3CCN(Cc4cccc(OCCN5CCOCC5)c4)CC3)c12	585293446	HMOLHWJYBOJWOI-UHFFFAOYSA-N	564.756	3.445	0	40	KGAB	
CCN1CCN(CCNC(=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	1889201597	XXDJOXFBWKRXPZ-XHOLHXFCSA-N	547.825	3.118	0	40	KGAB	
Cc1ccc(-c2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)n2-c2ccccc2C(C)C)cc1	3356039	LLAKHJMKFMNLGX-UHFFFAOYSA-N	504.616	3.321	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)cc1	6281202	SKKXXMDUIGICES-XMMPIXPASA-N	517.590	3.330	0	40	KGAB	
COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2ccc(Cl)cc2)CC1	8635630	XGEJKSXJRUIWPM-QNWVGRARSA-N	519.111	3.160	0	40	KGAB	biogenic,in-vitro
COc1ccc(C(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCC3)N(Cc3cccs3)C(=O)[C@H]24)c(O)c1	12645650	DBUURISSFWGRAN-GFLMTFTGSA-N	508.596	3.055	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	16682420	XTHQRZBCJQNVMF-MGSPXPDISA-N	508.596	3.300	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCN(c4cccc(Cl)c4)CC3)cc2c1	20082352	IGAXRVVYEWOBRV-DEOSSOPVSA-N	508.026	3.288	0	40	KGAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCc1ccccc1)c1ccc(O)cc1	38145040	RWGNDQGHWMJMET-HSZRJFAPSA-N	531.594	3.243	0	40	KGAB	
Cc1ccc(NC(=O)Cn2nc3n(CCC(C)C)c(=O)c4ccc(C(=O)NCC(C)C)cc4n3c2=O)cc1	45943464	UPRCRVVPHVDZHV-UHFFFAOYSA-N	518.618	3.190	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(OC)cc3)S(C)(=O)=O)cc2)cc1	59881515	WJNRGJMWLFZQTG-KRWDZBQOSA-N	533.628	3.298	0	40	KGAB	
CCCCN(CC)C(=O)c1cn(CCC)nc1S(=O)(=O)N1CCN(c2ccccc2OCC)CC1	67337010	ZRNFRBMBYDOINB-UHFFFAOYSA-N	505.685	3.465	0	40	KGAB	
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(=O)N3)cc1	100123903	RYKQVRWHIWLNAI-HXUWFJFHSA-N	513.259	3.281	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)o1	100277833	UYIOCRJJJWTXHP-VGSWGCGISA-N	526.644	3.430	0	40	KGAB	
COc1cccc(-c2nn3c(=O)cc(CN4CCN(C(=O)COc5ccccc5Cl)CC4)nc3s2)c1	102649560	RRFZWCZCYAYUEN-UHFFFAOYSA-N	526.018	3.203	0	40	KGAB	
CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)(C3)C2	103004504	UDGSTNZXATWMEU-RIZNVZOMSA-N	523.552	3.499	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(Br)c2)CC1	103740517	GQXVSMREYBUVDP-UHFFFAOYSA-N	554.463	3.262	0	40	KGAB	
COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	106386408	CSSFZSSZXOCCJB-WOHWVRMTSA-N	548.567	3.159	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222820409	HTDQQMKEFYOKFI-JOCHJYFZSA-N	519.664	3.110	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222898300	DUKZLEJEMPKLGD-OAQYLSRUSA-N	599.706	3.122	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223013536	IEALHWFJJSNFOQ-HXUWFJFHSA-N	519.664	3.112	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223049689	ZROWOMOPUQDXTI-GOSISDBHSA-N	524.481	3.385	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223381006	UQSSRWJXPREXET-XMMPIXPASA-N	539.654	3.453	0	40	KGAB	
CCOc1ccc(-c2noc(CNS(=O)(=O)c3ccc(OC)c(C(=O)N4CCCCC4)c3)n2)cc1	223593841	WITRHSINEOWWCN-UHFFFAOYSA-N	500.577	3.249	0	40	KGAB	
Cc1cccc(N(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)cc2)S(C)(=O)=O)c1	224225583	QPPBEIUIYKURBQ-UHFFFAOYSA-N	545.683	3.020	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	224919760	IPPDPXWGQBTSLM-QHCPKHFHSA-N	503.665	3.349	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225411267	AIKBGMYEUYDJSP-HSZRJFAPSA-N	547.674	3.304	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225609499	FAUZWIGCBHAYQV-HSZRJFAPSA-N	558.056	3.221	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225650575	SCXZPFAAKDYHGD-WZONZLPQSA-N	507.628	3.322	0	40	KGAB	
Cc1noc(C)c1CCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCN(C)CC2)C1	257252920	JWRNJKFCJVSYEO-RDPSFJRHSA-N	547.494	3.447	0	40	KGAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC)S(C)(=O)=O	260860671	PZTNMUKVTRQZIA-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	409165585	ZWFHLFCOPFDJMV-KEBLUXQBSA-N	605.713	3.207	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CC[C@@H](C(=O)N2CCN(C)CC2)NC(=O)c2ccccc2OCCCCCCN(C)C1=O	1615159418	NESJYHUJZNOXBS-ZDCRTTOTSA-N	704.913	3.009	0	40	KGAB	
COc1cc([C@H](C(=O)NCCC(C)C)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)ccc1O	6134110	DKXDRLITWDFDGB-JOCHJYFZSA-N	525.631	3.084	0	40	KGAB	
CCOC(=O)[C@H]1[C@H](c2ccc(OC)cc2)C2(C(=O)OC3(CCCC3)OC2=O)[C@@H]2c3ccccc3C=NN21	9424155	ACCXFIARLJRVLD-ZRBLBEILSA-N	504.539	3.472	0	40	KGAB	
CC1CCC(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1	9694434	XQCQEGAVWQXIIP-NOKYJCPASA-N	510.660	3.028	0	40	KGAB	
CSC[C@@H](NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)NCCCC(=O)O	12889942	IQEALOPGCNPOOG-LJQANCHMSA-N	502.589	3.144	0	40	KGAB	biogenic
CCCCCCOc1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1	32109422	SAIBZJRVPYUMMD-QJJBCJIQSA-N	524.563	3.108	0	40	KGAB	
COc1ccc2oc(C(=O)OCC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)c(C)c2c1	32910479	VGFJFOTVXFVDKF-UHFFFAOYSA-N	500.573	3.057	0	40	KGAB	
COc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)ccc1O	38145933	RFZDQBLNWIVHTI-ONOMSOESSA-N	575.622	3.232	0	40	KGAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(C)(=O)=O)cc1Cl	60018392	YLSRVQPJNPRNOY-OAHLLOKOSA-N	554.050	3.041	0	40	KGAB	
COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(=O)N32)cc1	70706957	IQMWCTKINYONEG-AGJHTDJMSA-N	595.612	3.108	0	40	KGAB	biogenic
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)cc1	100272832	HIEZDSFYFMQGAX-XXBNENTESA-N	537.642	3.133	0	40	KGAB	
Cc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(C)n1C[C@H]1COc2ccccc2O1	103113543	DKSGMTJSYSVFRN-QFIPXVFZSA-N	554.621	3.006	0	40	KGAB	
O=C(CSc1nc2ccc(NC(=O)CSc3nnnn3-c3ccccc3)cc2s1)NC[C@H]1CCCO1	103765485	KFTHFPMLYKAPEH-QGZVFWFLSA-N	541.684	3.390	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223004851	ZMUSPPXHUYZXFC-HNNXBMFYSA-N	560.898	3.431	0	40	KGAB	
O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)c1	223202389	WYWOWRCJOCMABS-DNQXCXABSA-N	536.610	3.433	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](Cc2ccccc2)C(=O)NCc2cccnc2)cc1	223223599	QNUYNBRMSFKRGP-XIFFEERXSA-N	658.777	3.446	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223601041	PMFSOEUFCNSFJU-QHCPKHFHSA-N	519.664	3.192	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223748597	VVPUGINNVGSCIC-SANMLTNESA-N	541.645	3.377	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	224625082	GGKVBPYDMXODTE-SFHVURJKSA-N	510.056	3.365	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224628124	UVLMLKCHMWXWFV-HSZRJFAPSA-N	509.619	3.497	0	40	KGAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	224670596	STWMHOOEKNFQJP-IBGZPJMESA-N	507.628	3.322	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224682869	JJJSDFORSSQSOL-SFHVURJKSA-N	524.481	3.467	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224835935	FKZSUYKTKJBDGX-HXUWFJFHSA-N	518.655	3.305	0	40	KGAB	
COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)c(OC)c1	225421649	ROTZVZBLYRCFGK-YADHBBJMSA-N	501.634	3.087	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O	245231851	KFYSYAFUDRHGBQ-FHYLVXSLSA-N	668.788	3.428	0	40	KGAB	
C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)C[C@@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@H]13)O[C@H]2C(C)(C)O	253504876	MKQCLTNEQAMHGK-PFXHEEBYSA-N	620.824	3.121	0	40	KGAB	biogenic,in-vitro
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1C)[C@H](CC)C(=O)NC)S(C)(=O)=O	260863270	YOXUVWBZACGSDH-JOCHJYFZSA-N	503.665	3.493	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260893814	MODBNZZNWWSCPK-GOSISDBHSA-N	540.082	3.313	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261002403	RWQXUZICVXJDAV-RDPSFJRHSA-N	518.680	3.030	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1	408595545	SDQAOGFSQZDLAM-UHFFFAOYSA-N	530.555	3.317	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)c1	408702545	BNPBCLLOPRXECS-KRWDZBQOSA-N	591.664	3.069	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(I)c1OCC(=O)O	409030030	BREPMANZANFJQF-JPFXZVHCSA-N	648.475	3.265	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034298	HGMFIGGUYLHBCM-VCDQAHEJSA-N	661.527	3.226	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409038056	UNEFRTYJAZEYRZ-KLKBWYFJSA-N	580.659	3.148	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccc(F)cc1	409113994	HZQIUJKMSUUHNF-DWCUFGPVSA-N	539.588	3.421	0	40	KGAB	
CC(C)(C)CN1C[C@@H]2C[C@H]1C(=O)NC[C@H]1O[C@H](CCOc3cc(C4CCCC4)ccc3C(=O)N2)CC[C@@H]1O	514287432	BLJMMNLEDCZYLM-ZUGAHZRVSA-N	527.706	3.370	0	40	KGAB	
COC(=O)c1ccccc1NC(=O)CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1	6136121	ITBZBNDPEARDFD-UHFFFAOYSA-N	526.582	3.487	0	40	KGAB	
CCc1ccc(N2C[C@H](C(=O)NCC(C)(C)CNC(=O)[C@@H]3CC(=O)N(c4ccc(CC)cc4)C3)CC2=O)cc1	8931799	KZLJPIRBMRMRKR-DNQXCXABSA-N	532.685	3.476	0	40	KGAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCc1ccccc1)c1ccc(C)o1	12472876	PSUWIFYXDKWNSP-JOCHJYFZSA-N	519.583	3.439	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	66114318	VVJYATNOWCQAPI-KFQDKBEMSA-N	584.606	3.128	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(O)c(OC)c2)cc1	100336334	BYXAYBLXRPVHAA-RNWIMVQKSA-N	559.623	3.219	0	40	KGAB	
Cc1cccc(C)c1-n1nnnc1[C@H](c1ccc(Cl)cc1Cl)N1C[C@]23C=C[C@@H](O2)[C@H](C(=O)N2CCOCC2)[C@@H]3C1=O	101393239	ADJWRFBQDAZQJA-MSLUQYCOSA-N	595.487	3.316	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCN(Cc2cc(=O)n3nc(-c4cccc(F)c4)sc3n2)CC1	102350280	AKJBZIYEUQPUTK-UHFFFAOYSA-N	550.037	3.126	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C[C@H]2CCCO2)c1	103080272	QDHZLRTVSAUSDF-LJQANCHMSA-N	540.598	3.437	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C)oc3c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	150496844	VPFJKBXPAREIHK-YTVGYATPSA-N	640.594	3.002	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)c1	222555838	CNMMSLRFSNXQCJ-FQEVSTJZSA-N	501.630	3.096	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c2ccccc2O1	222862156	YBDRHZGXKOSHCW-RUZDIDTESA-N	508.596	3.107	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224433304	KSDFOVDMKIMNFG-FQEVSTJZSA-N	519.664	3.049	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224469383	UNJLIRBQBPIDBA-KRWDZBQOSA-N	528.046	3.443	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224568705	KDZBRGMUTNMFAO-QHCPKHFHSA-N	533.691	3.358	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225126869	OHVXKMUPJMRWMX-SANMLTNESA-N	581.691	3.355	0	40	KGAB	
COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)cc1	225208656	KGGLMCHXMRNKSA-ZEQRLZLVSA-N	502.604	3.165	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225209903	SYUYTXHWLAUPAE-HXUWFJFHSA-N	510.056	3.448	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260801999	QWDBYGIYGRNCNC-HXUWFJFHSA-N	513.660	3.440	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	260992533	QHDSTLAAQWYZMH-PMACEKPBSA-N	519.664	3.110	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260993516	QIIKBVQEIWBZCO-SFTDATJTSA-N	531.675	3.254	0	40	KGAB	
O=C(O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3)c(I)c2)C1=O	408590949	HJMWBKZIBPLSTR-OVCLIPMQSA-N	604.138	3.452	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408883416	PRLOTJBJNQTJOC-AFHVAHMMSA-N	558.012	3.188	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)cc(OC)c4O)c(=O)n32)cc1OCC	408942842	LKOWIDZXWXTZOS-IMURNMJZSA-N	636.464	3.134	0	40	KGAB	
COc1ccc([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	409024484	YTZRRVLWRAZQDG-ODMUBISPSA-N	544.633	3.186	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(OC)c(O)c(OC)c4)c(=O)n32)cc1	409038717	VOGOCVAVULAOJH-XPCGLTFESA-N	538.622	3.308	0	40	KGAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)cc(I)c2O)C1=O	409237496	IYJITROWYWVUSP-VGOFMYFVSA-N	527.702	3.190	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3ccc(OCC(=O)Nc4ccc(C)cc4)c(OC)c3)C2=O)o1	409400453	RCOUZYYTWCGBKS-UDWIEESQSA-N	519.510	3.494	0	40	KGAB	
CCc1ccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1	903726	QOXYCHHCFUHVII-UHFFFAOYSA-N	506.607	3.402	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N(Cc1ccc(F)cc1)Cc1ccco1	6239114	KLBFQUADFFLINK-RUZDIDTESA-N	532.532	3.414	0	40	KGAB	
Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(NC(=O)c4ccccc4)C3)cc2)cc1	8927402	RQADWJYXNKCJQL-QFIPXVFZSA-N	500.507	3.134	0	40	KGAB	
CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)CC	12529609	NSJLQSYFJMBEEX-QFIPXVFZSA-N	510.616	3.262	0	40	KGAB	
Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1	12706193	UCKNEGFVZGWVSX-XXBNENTESA-N	521.643	3.433	0	40	KGAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccs2)c(C)c1	12711252	QOQFEAZEGLMHRL-FOIQADDNSA-N	513.645	3.186	0	40	KGAB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)cc(Cl)c1OC	16043518	FOARWVVJIIOQMB-VMPITWQZSA-N	517.387	3.456	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	19940731	MLGKURVULLTWMF-OZXSUGGESA-N	517.609	3.307	0	40	KGAB	
COc1cc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)sc2cc1OC	38144557	IIBFWVPGIWBAMW-LJQANCHMSA-N	562.714	3.321	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(C)c1	59834346	KXTVFJKYLHDMAH-QFIPXVFZSA-N	542.610	3.336	0	40	KGAB	
COc1cc(/C=C/C(=O)OCC(=O)NCCc2ccccc2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC	97979535	ODVMZCXKSOYZDB-OUKQBFOZSA-N	550.633	3.371	0	40	KGAB	
COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1	97981687	RDKDARZOMMLDQF-KABRZNFWSA-N	538.670	3.450	0	40	KGAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1	100811650	PEOOKQRQZRENSK-UHFFFAOYSA-N	535.644	3.363	0	40	KGAB	
Cc1ccc(S(=O)(=O)NC(=O)Nc2nc(NC(=O)NS(=O)(=O)c3ccc(C)cc3)nc(-c3ccccc3)n2)cc1	100959858	CHBDDKSNORRLCK-UHFFFAOYSA-N	581.636	3.176	0	40	KGAB	
CCn1ncc(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@@H]2C(=O)Nc2ccccc2C)c1C	101611434	BPOUFZVDYHXYGV-MCOQINIFSA-N	513.623	3.158	0	40	KGAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	106014302	NHLVNOGUUSVRHJ-XFDBEXRWSA-N	591.686	3.341	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CNC(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	109018355	FBVQUONUSPBYGK-JKBKZWBZSA-N	506.669	3.322	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4Cl)CC3)cc2)n1	140132894	YBCRLPAPPZZXHN-UHFFFAOYSA-N	564.089	3.420	0	40	KGAB	
C[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222876369	LWXBOWWJIOGKGI-OFVILXPXSA-N	545.677	3.255	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(CCC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	222881843	DWQOPNQGABXEEY-SANMLTNESA-N	521.639	3.023	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223210266	IVJVJKPHQUKYRX-HSZRJFAPSA-N	520.671	3.469	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223946345	DGUWNYQLCFWDIW-KRWDZBQOSA-N	510.454	3.159	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc2c(c1)OCCO2	224452278	PKMAYZXOFYSOCU-UHFFFAOYSA-N	501.605	3.269	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCO2	224695239	PJFIKRRAAFTJPW-KRWDZBQOSA-N	568.490	3.276	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225174767	XIWZBXZYUGYSEF-QFIPXVFZSA-N	519.664	3.112	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225188183	JCUQNZDEMACCRK-ZWKOTPCHSA-N	510.056	3.447	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	226046834	ADHARCXTHWLYCP-MHZLTWQESA-N	551.665	3.249	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c(C)c1	226047983	MMXWEOSFLQRBJB-UHFFFAOYSA-N	547.743	3.156	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)CC2)c1	226078546	AEUNVUCJCYFKOM-HHHXNRCGSA-N	579.675	3.215	0	40	KGAB	
COc1ccc([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	253387626	RTSLCKYZGHFXEN-WYQQMFRLSA-N	528.652	3.418	0	40	KGAB	
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]1[C@H](O)C[C@H]1[C@]2(C)[C@@H](O)C=C2C(C)(C)[C@H](O)CC[C@@]21C	257379987	ARPGURKWJGBPTN-HRUAHBBOSA-N	636.867	3.216	0	40	KGAB	endogenous,in-man
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261040240	YMLNRDGWJSHZGP-CVDCTZTESA-N	549.690	3.201	0	40	KGAB	
Cc1nnc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)s1	408680103	DAQFUPLWWHNONM-UHFFFAOYSA-N	524.555	3.177	0	40	KGAB	
COc1cccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccc(C)cc2)c1	409027519	DXSXDOJYJPDAGS-UHFFFAOYSA-N	537.638	3.272	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409086199	GJZWTQRGJBFCMW-VGBYGFDOSA-N	541.073	3.187	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	409095421	CMLXVHMPBCERDM-RPISRQAYSA-N	624.697	3.372	0	40	KGAB	
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](NC)C(C)C)C(C)C	584566999	MFRNYXJJRJQHNW-JOGHTENASA-N	731.976	3.104	0	40	KGAB	
CCn1nc(C(=O)N2CCC3(CC=CC[C@@H]4COCC[C@@H]4NC(=O)[C@H](CC(C)C)NC3=O)CC2)c2ccccc2c1=O	2037879538	CJRYFJLZEATKKN-RZFJZAQRSA-N	577.726	3.041	0	40	KGAB	
Cc1c(NC(=O)COC(=O)C[C@H]2c3ccccc3CCN2S(=O)(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C	3276147	BLADJOLCIFCYBE-QHCPKHFHSA-N	580.688	3.406	0	40	KGAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1	6196869	LVGKLYQRTWGARP-SANMLTNESA-N	546.628	3.335	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(O)c2)cc1	6601539	PZRLPTOKWWLLTP-HXUWFJFHSA-N	511.604	3.231	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSCN2C(=O)OC(C)(C)C)CC1)C(=O)O	8791413	HWBGFFWOIMDWJA-NRSPTQNISA-N	533.691	3.472	0	40	KGAB	biogenic
COCCOC(=O)[C@H]1[C@@H](c2ccc(F)c(Oc3ccccc3)c2)[C@@H](C(=O)OCCOC)C(=O)C[C@@]1(C)O	12402136	CFVOTOSUBYRPIK-QRXMYIDTSA-N	518.534	3.037	0	40	KGAB	
COC(=O)C1=C(C)NC(COCCN2C(=O)c3ccccc3C2=O)=C(C(=O)OC)[C@H]1c1ccccc1Cl	21991863	SHDHHSNRYVKCRF-QFIPXVFZSA-N	524.957	3.214	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC	22246682	USSKVPGFXRTRPZ-XMMPIXPASA-N	527.618	3.081	0	40	KGAB	
O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cccc2ccccc12	59781961	LCDVQPRCJJFPKC-RUZDIDTESA-N	553.585	3.336	0	40	KGAB	
O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(C(=O)N2CCN(c3ccccc3)CC2)on1)N1CCN(c2ccccc2)CC1	67870955	UWVLRAHRXKIHPE-UIOOFZCWSA-N	556.711	3.144	0	40	KGAB	biogenic,in-vitro
O=C(O)CC[C@@H]1N[C@@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12	100130552	HKAUWMMVQGDEAJ-ZCTJEENXSA-N	527.552	3.206	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)c(OC)c1	100335630	LFORLPOHWCWBOJ-RCRUUEGKSA-N	587.633	3.289	0	40	KGAB	
COc1ccc(N2C(=O)N(CC(=O)NCc3cccc(OC)c3OC)c3ccccc3S2(=O)=O)cc1OC	102723805	NOAXFTUIVJYBBG-UHFFFAOYSA-N	541.582	3.173	0	40	KGAB	
CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCc3ccc(OC)cc3)C(=O)N12)C(=O)NCCCOC	102739387	NYLUGSIKWHGOBU-BJKOFHAPSA-N	565.696	3.415	0	40	KGAB	
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)[C@H](CC(N)=O)NC(=O)c2ccc(Cl)cc2)cc1	102778403	ZYZXCCYSWVICRA-DQEYMECFSA-N	563.010	3.244	0	40	KGAB	
COc1ccc([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)cc1OC	169702498	MGJGEPWBAAEUCU-COPIWIGWSA-N	558.678	3.426	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222615263	DRDGRTCKLGCYNR-UHFFFAOYSA-N	539.676	3.063	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223112267	XUOYBIHPKNRBRQ-FQEVSTJZSA-N	519.664	3.112	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](Cc2ccccc2)C(=O)NC[C@H]2CCCO2)cc1	223223370	YMYLQWZVJUNLGE-XLJNKUFUSA-N	651.782	3.030	0	40	KGAB	
Cc1ccccc1CN(C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O)[C@H](C)C(=O)NC1CCCC1	223784973	UPWJOPGYJVGWOH-HXUWFJFHSA-N	511.644	3.396	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223914132	AUXDWMIPCYMBRI-CQSZACIVSA-N	512.415	3.081	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224465037	MODBNZZNWWSCPK-SFHVURJKSA-N	540.082	3.313	0	40	KGAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1	224584280	KDNOQCHXZUORGO-QHCPKHFHSA-N	506.068	3.030	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224805339	ABZQUAFWNOCHMO-QGZVFWFLSA-N	513.035	3.035	0	40	KGAB	
COc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1	225159412	DIIAGDOMCHXLRQ-UHFFFAOYSA-N	503.389	3.463	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225623768	FPWCLGQYQNDMNW-HNNXBMFYSA-N	544.457	3.430	0	40	KGAB	
COc1ccc(C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1S(=O)(=O)NC1CCCCC1	226045548	OKRKTABITGFLCO-UHFFFAOYSA-N	549.715	3.063	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3cc(OC)c(OC)c(OC)c3)C2)cc1C	226084408	NJXAJTYBPRHJPZ-LJQANCHMSA-N	506.621	3.089	0	40	KGAB	
O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)NCCCN1CCOCC1	408620055	JOTVYZCJAHVWAM-UHFFFAOYSA-N	544.899	3.132	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408939143	IAYVPZRJKLBTMN-IYMWYRQMSA-N	514.987	3.087	0	40	KGAB	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C3\C(=O)Nc4ccc(C)cc43)c2=O)=N1	409110702	FYVAKOWZFHDTKN-SADKCHQCSA-N	507.999	3.471	0	40	KGAB	
COCC(=O)N1C[C@H](CC(C)C)N(C(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(C)c2C)CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)C1	643913284	PDCRMIOHNYWTHS-JFDDVIPUSA-N	712.914	3.304	0	40	KGAB	
CO[C@H](C)C(=O)Oc1ccc(-c2coc3cc(OC(=O)[C@@H](C)OC)cc(OC(=O)[C@@H](C)OC)c3c2=O)cc1	2061000346	OWSFPQBLGVNHGA-BZUAXINKSA-N	528.510	3.281	0	40	KGAB	
COc1cc2c(cc1OC)[C@H]1CC3(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C[C@@H]3CO)[C@H](CO)CN1CC2	4972686	QJHZBKCUEXKPSQ-UEXFBOQBSA-N	538.685	3.230	0	40	KGAB	
COc1cc([C@@H](C(=O)NCCC(C)C)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)ccc1O	6134408	DKXDRLITWDFDGB-QFIPXVFZSA-N	525.631	3.084	0	40	KGAB	
Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Br)cc2)n(C)c1=O	8775655	ODNYPSLFSFQMIZ-UHFFFAOYSA-N	507.392	3.380	0	40	KGAB	
CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1	12932773	QHOAQLQCDNVDGY-FQEVSTJZSA-N	526.080	3.160	0	40	KGAB	
CC1CCN(CCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	13647347	MDPLBYCZLPKYKJ-UHFFFAOYSA-N	505.612	3.030	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(C)C)C(=O)O	15959354	CKWOHVUSCDADFR-JAYJDBRPSA-N	530.625	3.394	0	40	KGAB	biogenic
COc1ccccc1N1CCN([C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1	19940984	NJROFYRRHDVWIK-JIPXPUAJSA-N	529.645	3.231	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)CC1	22246746	DHMYQORCCZABNM-NRFANRHFSA-N	509.024	3.040	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1cccc2ccccc12	38756962	ARECXTVAMAEFAN-UHFFFAOYSA-N	510.597	3.440	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(=O)(=O)c1ccccc1	59852370	UVPHMPFIOQRXMF-UHFFFAOYSA-N	567.649	3.428	0	40	KGAB	
O=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1CN(Cc1ccccc1)CN1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O	100053580	LUCZBTVPCUMDBT-UJOPUZHASA-N	502.398	3.439	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	100277344	TYHBJFHWBQFYKZ-RPLLCQBOSA-N	562.602	3.455	0	40	KGAB	
COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21	100422460	PESAXFZMUHTCOE-DZNDNOMISA-N	528.561	3.425	0	40	KGAB	
CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@@H](NC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1)C(C)C	102777786	JQKCDCKZULIZCU-DEOSSOPVSA-N	563.673	3.019	0	40	KGAB	
COc1ccc(OC)c(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)c1	104203102	OUVMHTRJLYGUCD-HHPVDLARSA-N	539.544	3.461	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105496871	OSPFMSCVBSGHLN-IYMWYRQMSA-N	559.438	3.284	0	40	KGAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1	107988302	AWAGOJUBHKLBDH-ZRDIBKRKSA-N	539.614	3.162	0	40	KGAB	
C[C@]1(OC(=O)c2cccnc2)[C@@](C)(COC(=O)c2cccnc2)O[C@](O)(COCOc2cccnc2)[C@]1(C)OCOc1cccnc1	150663189	WJYFLTXDNGLFRS-VBWFMVIDSA-N	646.653	3.382	0	40	KGAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc(OC)c1OC	222752056	FDEBZDBEQCDNLB-UHFFFAOYSA-N	506.621	3.170	0	40	KGAB	
COC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCCN1CCOCC1	223208030	FRYGBNWVSGZLBQ-RPBOFIJWSA-N	505.644	3.354	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223255778	WQARUFYNFXAVGY-IBGZPJMESA-N	546.473	3.330	0	40	KGAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223478288	CWCBMKMGZVZWMB-FQEVSTJZSA-N	500.448	3.355	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(OC)c1	223769249	MKYCWTGHCPPJDA-FQEVSTJZSA-N	531.675	3.254	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC1CCCC1	223776910	YVGZHEHRXAAFNM-NRFANRHFSA-N	500.665	3.084	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223951671	NFTVUIUYCDWAGH-HNNXBMFYSA-N	544.457	3.432	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224995356	DFWOVVZZQUTFEV-NRFANRHFSA-N	532.682	3.347	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccccc2)c1	225024549	PTKIQRSINRTTCV-UHFFFAOYSA-N	513.597	3.451	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225113882	WCKLMPXOHJVUCL-JOCHJYFZSA-N	519.664	3.112	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	225716875	UBLYVUJUCFOSIZ-SFHVURJKSA-N	584.533	3.422	0	40	KGAB	
COc1ccccc1[C@@H]1CN(C(=O)c2cc(C)nc(C3(C)CCN(C)CC3)n2)C[C@]12CCCCC(=O)N2	257313959	UUVLEYPYGYBDSM-PZGXJGMVSA-N	505.663	3.446	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@@H]3COc4ccccc4O3)Oc3ccc(Cl)cc32)cc1	260890407	DCJCPZRCZNBIQK-HOYKHHGWSA-N	530.986	3.261	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408807392	CGOMMCSIRSLFMW-NIQJEMAJSA-N	680.492	3.493	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408825401	IHABAACBZQIFSR-AGIMELGASA-N	571.449	3.333	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408905865	FWWINKFXVBDQCH-JDCXBEBJSA-N	508.596	3.214	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(O)cc4O)c(=O)n32)c(OC)c1	408978199	LEBMZTPCHVKHEA-NFYDWNOTSA-N	543.601	3.302	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3OC)c(=O)n2[C@@H]1c1ccccc1OC	409093931	BSCKSFLPNQSRQM-KMBIYUNPSA-N	551.665	3.138	0	40	KGAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(F)cc1	409331799	NXXVVNMDDQWFEK-UHFFFAOYSA-N	515.563	3.045	0	40	KGAB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2F)c1	409378049	MUPYMSUGTRUSGR-FGZHOGPDSA-N	511.458	3.317	0	40	KGAB	
COCC(=O)N1CCN(Cc2cccc(OCCCn3nc(C)cc3C)c2)C[C@](O)(COc2ccc(F)c(F)c2)C1	585275065	VEZOGSOXXRHDCE-SSEXGKCCSA-N	572.653	3.348	0	40	KGAB	
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)[C@H](C)C2)CC1	618257165	SSJXLMOJXDVAHA-CQSZACIVSA-N	535.036	3.468	0	40	KGAB	
CO[C@H]1[C@H]2O[P@](=O)(OCOC(C)=O)OC[C@@H]2O[C@@H]1n1c(Sc2ccc(Cl)cc2)nc2c(N)ncnc21	1529028401	FZMWUFYPEVDWPA-JLELDYJRSA-N	557.909	3.186	0	40	KGAB	
C[C@H](C[C@](C)(C[C@H](C[C@](C)(C[C@H](CC(C)(C)C(=O)OCCN(C)C)N1CCCC1=O)C(=O)OCCN(C)C)N1CCCC1=O)C(=O)OCCN(C)C)N1CCCC1=O	1569995722	HEJRQENIRACPSZ-DQQAVOMCSA-N	821.114	3.283	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	6226146	ONQIMTYPLFFMQX-JGZDWKDESA-N	559.438	3.284	0	40	KGAB	
COc1cccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccc(C)cc2)c1	9194932	JZTCCCZMXWOPMN-UHFFFAOYSA-N	523.611	3.310	0	40	KGAB	
COc1cc(C(=O)OCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)ccc1OCC(=O)N1CCOCC1	12632722	LUFFCIWVPUKHAV-UHFFFAOYSA-N	525.583	3.160	0	40	KGAB	
CCc1ccc(OCc2nnc(SCC(=O)N[C@H]3CCS(=O)(=O)C3)n2[C@H](C)c2ccccc2)cc1	16044879	LYIXVBQSIXFVBN-NQIIRXRSSA-N	514.673	3.424	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)N1CCN(c2ccc(O)cc2)CC1)OCO3	20080895	FJEURXAQWDITKO-SANMLTNESA-N	529.601	3.366	0	40	KGAB	
O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	38140808	JXODUFZUVUXSDI-UHFFFAOYSA-N	528.940	3.061	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	60028695	VSXXGNUXZSEQMB-UHFFFAOYSA-N	566.636	3.418	0	40	KGAB	
COC(=O)Cn1c2c(sc1=O)[C@@H](c1cc(OC)c3c(c1OC)OCO3)CC(=O)N2c1ccc(OC)cc1	100251134	QMFKFPOHXOVVEV-MRXNPFEDSA-N	528.539	3.038	0	40	KGAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	101392222	NTGOAKKICKTSBY-TUAOVVRQSA-N	519.561	3.294	0	40	KGAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)CC1	150386386	LAOPCOKSEVJCFS-UHFFFAOYSA-N	632.764	3.448	0	40	KGAB	
COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1	195557386	RDKDARZOMMLDQF-QSAFDGGLSA-N	538.670	3.450	0	40	KGAB	
CCCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222780735	CHYPZMJIASECAA-NRFANRHFSA-N	566.120	3.463	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222817159	BILRGOUIQQYJHT-HSZRJFAPSA-N	503.665	3.410	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223070880	ZREKIJSHMSZNEQ-KRWDZBQOSA-N	510.056	3.447	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223152161	AIBAJGALCOVWLK-BVRKHOPBSA-N	639.746	3.161	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223814237	UDNLQGPAGFNLDU-NRFANRHFSA-N	521.611	3.044	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224087128	MBJCAKRPRNZDEZ-SFHVURJKSA-N	524.481	3.405	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224167053	DVWIGOLDJNXYBV-HSZRJFAPSA-N	502.681	3.168	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224834800	GUMINZQRTNACDK-GOSISDBHSA-N	533.622	3.187	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224907843	PJRCTNSDOIKIQE-OAHLLOKOSA-N	526.442	3.472	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225518702	QJHXWYMDCPYYBY-AREMUKBSSA-N	507.656	3.473	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1	225585254	DCNLWWWSOGXLPA-UHFFFAOYSA-N	526.030	3.359	0	40	KGAB	
CC(C)(O)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	257448727	ITMUUFDDBRYVNJ-OIKFLHODSA-N	518.691	3.153	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)C2)cc1OC	408556488	DCITVZNRCIIXQA-IBGZPJMESA-N	522.067	3.415	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cc1	408594256	PJPAWSJCNMNMSU-SFHVURJKSA-N	511.566	3.464	0	40	KGAB	
COC(=O)c1ccccc1N(CN1C(=O)c2ccccc2C1=O)C(=O)c1cc(OC)c(OC)c(OC)c1	408839449	SJLBOGPLBGDYDQ-UHFFFAOYSA-N	504.495	3.400	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC)c3OCC(=O)O)c(=O)n2[C@@H]1c1ccc(OCC)cc1	409192753	AKPSQMHRIGVSNO-WNRWPCNTSA-N	566.632	3.059	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC	409240240	GBLBYRIETLSOCU-WOJGMQOQSA-N	623.400	3.172	0	40	KGAB	
O=C(O)c1cccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4ccc(Cl)cc4)c(=O)n2C3)c1	4150056	LYWMADVQTLQFGB-MAUKXSAKSA-N	527.986	3.260	0	40	KGAB	biogenic,in-vitro
CC(=O)Nc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(C)cc4)n3n2)cc1	9578495	PTOXLQMBGOCFTC-UHFFFAOYSA-N	503.588	3.094	0	40	KGAB	
CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	12486723	RZQYEDXCRJEOCT-OZXSUGGESA-N	505.571	3.478	0	40	KGAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1	12492512	PKRQZDYXCIDDIF-GBXCKJPGSA-N	500.596	3.374	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	20039619	OMAIQVLVADTWKB-UHFFFAOYSA-N	511.666	3.184	0	40	KGAB	
O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	20110483	KFKGLFCFVPBMMH-UHFFFAOYSA-N	507.612	3.073	0	40	KGAB	
CCOc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(CC(=O)NC3CC3)cc2)c(=O)c2ccccc21	35377831	SWDSEJTZODPDLJ-UHFFFAOYSA-N	512.566	3.011	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1OC	100309729	FLCLNIWQPMMJOE-UUOWRZLLSA-N	567.668	3.142	0	40	KGAB	
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](CCSC)C(=O)O)CC1	100775811	ZGCNXNXIDVOLGB-QTMHVTGLSA-N	501.690	3.171	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)c1	222568699	FVJMDFDFISOXQA-AMGIVPHBSA-N	579.675	3.215	0	40	KGAB	
C[C@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2	222677492	WKYKMLZZLSESLL-KRWDZBQOSA-N	528.558	3.441	0	40	KGAB	
COc1cccc(-c2noc(CNC(=O)CCc3cc(S(=O)(=O)N4CCCCC4)ccc3OC)n2)c1	223737071	JAGJZXLPDNDXGX-UHFFFAOYSA-N	514.604	3.177	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223760254	UEQFKMYGVJVECE-MHZLTWQESA-N	552.697	3.084	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223968393	MSUVQIRHNIUQIA-KRWDZBQOSA-N	557.486	3.145	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224581264	ORCMOUZHHRBUPR-DEOSSOPVSA-N	520.671	3.327	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224588892	UMTUKIJTOFOPGP-VWLOTQADSA-N	530.691	3.174	0	40	KGAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224754258	IMMXVVJCYZIETR-AREMUKBSSA-N	565.692	3.389	0	40	KGAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)cc1	408658289	QOFJAMIWOHCWLV-DEOSSOPVSA-N	557.603	3.447	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3C)OCO4)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408907068	LMJOMTQMHMTDIR-JGTYQCAFSA-N	536.606	3.243	0	40	KGAB	
COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br	409120526	WERWUHFOIFSFBB-RQZCQDPDSA-N	536.766	3.494	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409150408	BXPCVJPWHFKGPV-WWFXOLRUSA-N	596.105	3.462	0	40	KGAB	
COc1ccccc1CC(=O)N1CCCC[C@H]2CN(c3ncc(C(=O)O)c(CCc4ccc(OCCN)cc4)n3)C[C@H]21	585266097	ISWPJMKXLWOOFS-RBJSKKJNSA-N	573.694	3.366	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCCc3nnc4ccccn34)c(=O)cc1[C@@H](NC(C)=O)CC2	604405096	WGEGOUOWJBCQDF-MBSDFSHPSA-N	600.676	3.065	0	40	KGAB	biogenic
CS(=O)(=O)N1CCC[C@H](c2cnc(CCC(=O)N3CCC4(CCCCc5ccccc5OCCCNC4=O)CC3)cn2)C1	643559850	FJKPDNPXUIZNOR-SANMLTNESA-N	611.809	3.469	0	40	KGAB	
CCc1ccc(N2C(=O)NC(=O)[C@@](Cc3cccs3)(CN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1	2139407	RHWYEWRRYRPZHW-GVNDJSPXSA-N	530.650	3.403	0	40	KGAB	biogenic
CC[C@@H](C)c1ccc(-c2cc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c3ccccc3n2)cc1	3294041	NTNUCHRMJRHPNU-MRXNPFEDSA-N	500.555	3.435	0	40	KGAB	
CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1	3299756	HTGBNEWCHAXMAO-OAHLLOKOSA-N	522.539	3.044	0	40	KGAB	
CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)cc1OC	6088616	AJGVBRPPVLEYAX-UHFFFAOYSA-N	503.606	3.186	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC(C)(C)C)c3ccncc3)n2)cc1	6279830	ALOJKNIVDOGPFQ-SANMLTNESA-N	541.612	3.457	0	40	KGAB	
CCOC(=O)C1=C(CSc2nnc(COc3ccc(Cl)cc3)n2N)NC(=O)N[C@H]1c1ccc(C)o1	12741568	KYERJDXNYKEATM-IBGZPJMESA-N	518.983	3.089	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3COc4ccccc4O3)ccc2N2CCOCC2)cc1	13017815	QCCMXLWONLPZFX-XMMPIXPASA-N	525.583	3.111	0	40	KGAB	
COc1cc(OC)cc([C@@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	13029636	RYKISZGPOOOZDQ-ZBLYBZFDSA-N	521.618	3.256	0	40	KGAB	
CCc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)cc1	14357899	FMLSCNQKRLVSLG-UHFFFAOYSA-N	500.617	3.300	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)c(C)c1	20460353	ZAOKIPHFMYOYSZ-HSZRJFAPSA-N	515.613	3.270	0	40	KGAB	
Cc1ccccc1NC(=O)Cc1nc(COC(=O)CNS(=O)(=O)c2cccc(Br)c2)cs1	38140779	GWGLPOLYVCZUHV-UHFFFAOYSA-N	538.445	3.417	0	40	KGAB	
CNC(=O)COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)c3ccccc23)cc1	98000131	XECONXBBCNRJOR-UHFFFAOYSA-N	560.680	3.410	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1OC	100309490	MVOJZSXWSUNDKX-JOCHJYFZSA-N	541.605	3.427	0	40	KGAB	
CCc1ccc(N2C(=O)NC(=O)[C@@](Cc3ccc(OC)cc3OC)(CN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1	100743159	FDXPBVRFVNZVSE-JAINZTRCSA-N	584.673	3.359	0	40	KGAB	biogenic
CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc5c(c4)n(C)c(=O)n5C)c(=O)n32)cc1	103583571	QCESKDGDFJKRDA-XPCGLTFESA-N	548.690	3.099	0	40	KGAB	
CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1)c1ccccc1	216133151	FRGCIHXWZHETQJ-UHFFFAOYSA-N	537.623	3.496	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	222612125	VESYJFVPIBUPGD-SFHVURJKSA-N	559.591	3.095	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	222631128	ILUKGEUDOPYNED-VXNXHJTFSA-N	552.469	3.476	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223150116	XDTOHRCEOJEHAL-NRFANRHFSA-N	519.664	3.192	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223397016	JXYIVDBCBDLVQW-RUZDIDTESA-N	629.732	3.478	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223487761	IHDCQQYQXLKORN-GVAUOCQISA-N	505.590	3.243	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	224001584	KCLFJKQKWQCXEE-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(N4CCOCC4)cc3)Oc3ccc(C)cc32)cc1	225006354	CDRVOIUWWOVEMH-SANMLTNESA-N	523.611	3.435	0	40	KGAB	
Cn1c(=O)sc2cc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)c3ccc4c(c3)OCCO4)ccc21	225034038	QIDVZHYTHKOHEC-UHFFFAOYSA-N	529.571	3.344	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1nc(-c2ccc(Cl)cc2)no1	225393192	CUGQJJXSGHGMRU-UHFFFAOYSA-N	504.996	3.432	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3cccc(CN4CCOCC4)c3)Oc3cc(C)ccc32)cc1	260892709	DTOKELDQRBSZSG-MUUNZHRXSA-N	535.666	3.408	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1OCC	408739078	SRWHEWKISIUXIM-DLBLZJNESA-N	508.596	3.301	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408837420	FBFIKTFKQBFVKA-RQPWHTLTSA-N	617.474	3.041	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032184	LHCWNIDLVIPOOR-VCDQAHEJSA-N	708.527	3.068	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	409152135	DJSUHNKZEWYQLV-YLVTVWEBSA-N	590.601	3.434	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@H]1c1cccs1	409155855	DNHBLFZTWIYVQO-SOUQWLJBSA-N	615.733	3.235	0	40	KGAB	
CC(=O)N1CCN(Cc2cccc(OCCCn3ccnc3C)c2)C[C@](O)(COc2ccc(F)cc2)C1	585273557	SKCXATUZNXDLGD-MUUNZHRXSA-N	510.610	3.274	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1ccnc1C	585273731	UDCAGKPLDKOIPE-PMERELPUSA-N	536.673	3.452	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OC)c(OCCCN3CCCCCC3=O)c2)C[C@](O)(COc2ccc(F)c(F)c2)C1	585279968	IFLDLUMVFHWEPY-JGCGQSQUSA-N	619.706	3.246	0	40	KGAB	
CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN3CCCCC3)cc2)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C1=O	643569130	UQRVWSHPKFLGBR-ACHIHNKUSA-N	655.796	3.151	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)cc1	903880	INZXXWHGCYEOHR-BVAGGSTKSA-N	530.585	3.325	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)cc1	3226143	JMEWLNKYNUCQDD-VWLOTQADSA-N	552.605	3.413	0	40	KGAB	
O=C(Nc1c2c(nn1-c1ccc(F)cc1)C[S@](=O)C2)c1ccc(S(=O)(=O)N2CCCCC2)cc1	6184157	MNTDXQYNEGGXOJ-XIFFEERXSA-N	502.593	3.201	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1	6601719	HHLSJGIUXPPCAR-DENIHFKCSA-N	541.605	3.045	0	40	KGAB	
CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)ccc1OC	13678160	CCFFVOWWASMNNC-UHFFFAOYSA-N	509.993	3.310	0	40	KGAB	
CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)cc1	14092852	LXOHJFGZQFGZAU-HSZRJFAPSA-N	501.381	3.337	0	40	KGAB	
COc1ccc([C@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	20005779	USIAJNFXDRXRCX-AVRDEDQJSA-N	528.627	3.488	0	40	KGAB	
Cn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2Cc2ccccc2Cl)n(C)c1=O	57010866	PEHCTHHMAOUCNU-UHFFFAOYSA-N	513.429	3.111	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)c(Cl)c2)cc1	59852220	YRNDBQKUUCHNEW-UHFFFAOYSA-N	582.100	3.485	0	40	KGAB	
O=C(NCc1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	97985098	FSRHPTQDAXMKEM-UHFFFAOYSA-N	650.758	3.429	0	40	KGAB	
CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(s/c(=C\c4cc5c(cc4Br)OCO5)c3=O)=N[C@]12c1ccccc1	98002774	LQIIWGUYJZZPTB-IIAHLEOTSA-N	604.486	3.110	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1Cl	102349869	UQQJHUCMWRXWSR-UHFFFAOYSA-N	546.074	3.295	0	40	KGAB	
O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1	102916114	AEDNWSGWQXAPRS-UHFFFAOYSA-N	553.438	3.295	0	40	KGAB	
C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)Nc1ncc(Cl)cc1Cl	103070317	UKRJCZDJCNFCQD-ZDUSSCGKSA-N	544.413	3.131	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)sc(C)c1CC	103137325	GJMLKLOVJSNMGS-UHFFFAOYSA-N	538.644	3.384	0	40	KGAB	
COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1[C@H](C(C)=O)[C@H]6[C@@H](C)O)c23)c54	137646412	XOLHPTZQLUNXFP-FWGMWULZSA-N	546.528	3.492	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	163662197	BMCFSQHCZGUBDH-DKOMQPSQSA-N	678.501	3.354	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	222623971	ZZKDFFAMRWQFLY-QHCPKHFHSA-N	507.628	3.322	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	223036544	GFSBPAWAKXTYEN-IBGZPJMESA-N	519.664	3.192	0	40	KGAB	
O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)c1	223202569	WYWOWRCJOCMABS-ZEQRLZLVSA-N	536.610	3.433	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223509506	HJTVPIMMHCXXOX-OAQYLSRUSA-N	539.654	3.453	0	40	KGAB	
Cc1ccc2c(c1)O[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N3CCCCC3)cc1)CN2S(=O)(=O)c1ccccc1	224400956	OZGFFWNNXDFYJA-MUUNZHRXSA-N	599.731	3.321	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224616005	SYWFXSVAULWGDJ-DEOSSOPVSA-N	502.681	3.187	0	40	KGAB	
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(F)cc3)c3sc(=O)[nH]c3S[C@H]12	248260591	WBCREZAIJXHMHW-UISAILPVSA-N	502.589	3.158	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCc4cc(Br)ccc43)C2)c1	260749337	UVOHQAWPTYJVPF-INIZCTEOSA-N	509.422	3.456	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260880240	IBPUPRRAUXEHPV-HXUWFJFHSA-N	501.649	3.153	0	40	KGAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc(C)c3)c(OC)c2)C1=O	408548948	NZYVUXPUJCJMMT-RQZCQDPDSA-N	536.322	3.253	0	40	KGAB	
CCc1nccn1CCOc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccccc3)C2)ccc1OC	585271852	KTZMSOMRSKKATR-GDLZYMKVSA-N	522.646	3.007	0	40	KGAB	
COCC(=O)N1CCN(Cc2cccc(OCCCn3cc(C)cn3)c2)C[C@@](O)(COc2ccc(C)cc2)C1	585274898	QZTHCCCIBGKNOS-PMERELPUSA-N	536.673	3.070	0	40	KGAB	
CC(=O)N1CCN(Cc2cccc(OCCn3nc(C)cc3C)c2)C[C@@](O)(COc2ccc(F)cc2)C1	585281356	YXKLFKWJLCNIPP-NDEPHWFRSA-N	510.610	3.192	0	40	KGAB	
CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCC(=O)OC	604406188	YBLKQFGMUQQJEH-IWWVAPJASA-N	583.682	3.369	0	40	KGAB	biogenic
COc1cccc(CCNC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)CC(=O)N(C)CC(=O)N[C@@H](CC(C)C)COc3ccccc3C(=O)N2)c1	643571447	AOURNPFTHTVEDV-DITALETJSA-N	699.849	3.343	0	40	KGAB	
O=C(CN1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	1615126454	VFTDVPVEZZXWAA-KINHPLIHSA-N	691.895	3.481	0	40	KGAB	
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4cccc(OC)c4OC)c(=O)n32)ccc1OC(C)=O	635685	VLMYYYDJARTXBC-ZSJKCPIUSA-N	580.659	3.386	0	40	KGAB	
O=C(COC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)NC(=O)[C@H]1COc2ccccc2O1	2663963	RNZILSAEKXMKRK-NFBKMPQASA-N	522.941	3.227	0	40	KGAB	
C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)C(=O)NCc1ccc2c(c1)OCO2	6144287	XCPUBMSKWMCXMN-AWEZNQCLSA-N	518.494	3.356	0	40	KGAB	
CC(=O)c1cccc(S(=O)(=O)N2CCC[C@H](c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)C2)c1	6161844	YWAHGOGGNHVEKH-SFHVURJKSA-N	527.006	3.400	0	40	KGAB	
CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1	10708764	JVJVVLIIIUDCDK-HNNXBMFYSA-N	508.647	3.149	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1N	12474360	NKUSTPHMOZFVKN-QFIPXVFZSA-N	519.558	3.373	0	40	KGAB	
COc1ccc([C@@H](C(=O)NCCC(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1OC	13030548	DHFAOLWPYZCJHN-IDISGSTGSA-N	523.634	3.360	0	40	KGAB	
Cc1cc(C)n(-c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)cc2)n1	14360255	YQFRBJDAJHHADJ-UHFFFAOYSA-N	509.632	3.363	0	40	KGAB	
CC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccccc2F)CC1	19973385	AHDYXOCANHLPED-HSZRJFAPSA-N	505.554	3.049	0	40	KGAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1	60028614	OFCUGVTYKBZBCA-UHFFFAOYSA-N	550.634	3.195	0	40	KGAB	
Cc1c(CC(=O)NCC(=O)NCC(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4	97956987	AAVJCCDDWJTEQI-UHFFFAOYSA-N	627.694	3.455	0	40	KGAB	
NCCN(C(=O)NCCN1C(=O)S/C(=C\c2cccs2)C1=O)C(=O)/C(=C/c1cccs1)SCC(=O)NC1CC1	97981056	UCDUFQDUKGJSTI-AXPXABNXSA-N	605.789	3.396	0	40	KGAB	
CC[C@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12	101385575	PTQGEHPPDACOQN-RDPSFJRHSA-N	546.697	3.422	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccc(C)c2)cc1	108882102	BCHSXKJZTKAVOD-UHFFFAOYSA-N	543.667	3.158	0	40	KGAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCCCN1CCCC1	113632343	SGSFRVGSNZPWED-UHFFFAOYSA-N	527.428	3.089	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)c1	222696108	TYODVWVHEQSBKN-UHFFFAOYSA-N	517.629	3.338	0	40	KGAB	
C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222780036	WWOMEYQEVHWFDH-NRFANRHFSA-N	630.119	3.202	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223149101	UWSOIIURFVUMKV-MUUNZHRXSA-N	583.682	3.002	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223659803	WOIPTGXHIZMQFH-QFIPXVFZSA-N	547.674	3.302	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224219967	OUWCIBVSQWDLDT-SFHVURJKSA-N	540.082	3.313	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224588933	UMTUKIJTOFOPGP-RUZDIDTESA-N	530.691	3.174	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224596720	UHCMCZQYDJKIPD-DEOSSOPVSA-N	541.670	3.486	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224921574	CXEAETUJPGOKIY-QHCPKHFHSA-N	549.690	3.058	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cccnc1)Cc1ccco1)OCO3	231655953	JDRTWJOYRSVTFD-QFQXNSOFSA-N	541.568	3.202	0	40	KGAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)C1	260734349	HUABPAWLEYHYFU-KKSFZXQISA-N	523.007	3.107	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1OC	260894212	DGCGCLMQUBXDRL-QGZVFWFLSA-N	540.082	3.455	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	261034319	XSIYDKNMWMBVDQ-GOSISDBHSA-N	535.638	3.085	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408769048	LHKSBFKZSKSXCC-OFHGOEMBSA-N	559.438	3.284	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409018647	NUGGQYDNXWSFSH-ZSOQTWPFSA-N	617.474	3.041	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)ccc1OCC(N)=O	409333470	SLDYBAKTGNOPCV-ZDLGFXPLSA-N	581.388	3.229	0	40	KGAB	
COC(=O)c1ccc(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)nc1	643913381	USMOXYFWJODSFI-CVZZKDDISA-N	675.845	3.207	0	40	KGAB	
CN(c1nc2ccccc2nc1NS(=O)(=O)c1cc(Cl)ccc1Cl)[C@H]1CCS(=O)(=O)C1	3173371	RTGVJMITPPBGNB-ZDUSSCGKSA-N	501.417	3.361	0	40	KGAB	
COc1cc(N(C(=O)c2cnccn2)[C@H](C(=O)NCc2ccccc2)c2cccs2)ccc1-n1cnnn1	6907013	ZAFHSBWQUAPLGA-DEOSSOPVSA-N	526.582	3.227	0	40	KGAB	
COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4cccc(C)c4)[C@H](C)C3)c(=O)[nH]c2c1	9529816	BUGJIPAHAMQEKR-HXUWFJFHSA-N	506.603	3.083	0	40	KGAB	
CCOc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1	12486691	YSEKBSFXAPVYHS-OZXSUGGESA-N	505.571	3.478	0	40	KGAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	13712683	JJABJJNPJXRBBA-HXUWFJFHSA-N	500.042	3.308	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	19940642	WVJASQJDOZFCIS-XMMPIXPASA-N	517.590	3.169	0	40	KGAB	
O=C(c1ccc(C(=O)N2N=C(C3CC3)C[C@]2(O)C(F)(F)F)cc1)N1N=C(C2CC2)C[C@]1(O)C(F)(F)F	20038209	RJJREVKINGCODG-PMACEKPBSA-N	518.414	3.412	0	40	KGAB	
Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1	20082595	XGUVNBZURVFZIC-VWLOTQADSA-N	515.618	3.214	0	40	KGAB	
CCN(C(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	97982438	IYNWWNIOJOMHHG-UHFFFAOYSA-N	546.555	3.095	0	40	KGAB	
Cc1cc(-n2cnnn2)cc(C)c1S(=O)(=O)N1CCN(c2nc3ccccc3nc2-c2ccccc2)CC1	98008128	XSGLECQLKUSWDO-UHFFFAOYSA-N	526.626	3.400	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccco3)n2)cc1OC	100277491	PLTHXBQLVQCIJN-DFBJGRDBSA-N	566.640	3.077	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)o2)cc1	100277579	XFKYPMLQDIBFBK-OUTSHDOLSA-N	604.664	3.333	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@H](SCCOc2cc(C)ccc2C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	101574832	QXPOLRQVWRQQAQ-UDEADWOUSA-N	540.631	3.314	0	40	KGAB	
CC(C)(C)OC(=O)CN(CC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)O)CC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)O	101781284	AWLJFTJNUPJKTQ-CLJLJLNGSA-N	561.673	3.146	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(=O)(=O)N(C)C)c1	222890061	NLJPZUGBHGYQIX-FQEVSTJZSA-N	520.671	3.387	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223645970	OLLLUORLGCYEKU-QFIPXVFZSA-N	549.690	3.201	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224034806	UFPNWZJUIMOFPR-SFHVURJKSA-N	540.082	3.457	0	40	KGAB	
Cc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	224550988	KXCXXTYXWIIEHR-UHFFFAOYSA-N	511.619	3.478	0	40	KGAB	
C[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224578043	WAGFGTOJSHSGNJ-INIZCTEOSA-N	500.448	3.297	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224995242	AVGCXBAUXOJCMM-MRXNPFEDSA-N	514.019	3.197	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225358505	ZIXYDCDTYNYTBF-ZWKOTPCHSA-N	510.056	3.447	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225536629	CGOISTIHFLAJJZ-HYBUGGRVSA-N	503.665	3.492	0	40	KGAB	
CCCOC(=O)C1=C(O)[C@@H](C(=O)OCC)[C@H]2c3ccccc3[C@H]1C(C(=O)OCC)=C(O)[C@@H]2C(=O)OCC	253618228	LJZAQRBSPOFCCV-OKYOBFRVSA-N	516.543	3.380	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260896239	DHRQMMIKTQXYQA-RTWAWAEBSA-N	531.675	3.254	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3ccccc32)cc1	260947634	WPHUUFNAUPCJFW-MHECFPHRSA-N	514.625	3.232	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260996750	QWSXIUSGKACERD-UXHICEINSA-N	503.665	3.356	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1C(=O)N1CCCCCC1	408693023	BIUDTOCLORJOTA-LJQANCHMSA-N	515.632	3.421	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@@H]1c1ccccc1	408755153	YYZNLZWQPPPYIM-YZIPPPLESA-N	658.255	3.323	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OC)c(C)c4)c(=O)n32)cc1OCC	408932521	CXIVTFZKAJXLMU-HYIDZWCSSA-N	508.596	3.133	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cccc(I)c4)c(=O)n32)cc1OCC	408936812	GEXKENIALQLXRY-ZAAFRKLLSA-N	590.439	3.420	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)cc(OC)c4O)c(=O)n32)cc1OCC	408940683	VGZLMMPPFARPCQ-ZXJHQIPZSA-N	589.464	3.292	0	40	KGAB	
C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1	409156330	SAFBMRKIEXQHCX-SBHAEUEKSA-N	507.587	3.253	0	40	KGAB	
CC(C)=CCC[C@@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@@]1(C)CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@H]12	584567059	QLPKLNOLHUEWSE-MLTVEARHSA-N	638.883	3.296	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	680751	ABPBRWSSXLUKCB-YMSBRDKKSA-N	508.596	3.300	0	40	KGAB	
NC(=O)c1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c1CCCC2	2637728	MJOBCIDTGSYTAH-UHFFFAOYSA-N	519.645	3.086	0	40	KGAB	
COc1cc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)ccc1O	12479833	OQUCWVFWIRPYHU-JOCHJYFZSA-N	525.631	3.397	0	40	KGAB	
CC(=O)N[C@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	13564856	TWGFJZPCFROMHB-RUZDIDTESA-N	515.582	3.135	0	40	KGAB	
Cc1cccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)c5ccc(C)cc5C)CC4)nc3s2)c1	41077542	QQEGONOUIQWLKJ-UHFFFAOYSA-N	509.657	3.250	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cccc(C(F)(F)F)c1	60060284	FYLPYFBEYMFDKN-UHFFFAOYSA-N	528.534	3.306	0	40	KGAB	
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)N1CCC[C@@H]1C(=O)O	70672961	JUOPOCPDDLRRKB-VBVGDMEISA-N	543.657	3.218	0	40	KGAB	biogenic
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2cc(OC)ccc2OC)cc1	97985159	NNZYONPSSWLVLD-UHFFFAOYSA-N	682.781	3.372	0	40	KGAB	
Cc1c2c(cc(=O)n1N1CCOCC1)[C@H](C(=O)Nc1ccc(Br)cc1)NN(c1nc3ccccc3s1)C2=O	98042795	CEEGXPURRABQOB-HSZRJFAPSA-N	595.479	3.342	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	100277347	TYHBJFHWBQFYKZ-SQHAQQRYSA-N	562.602	3.455	0	40	KGAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1c3ccccc3C=NN1[C@H]2C(=O)c1ccc(OC)cc1	100964533	AANUQHGLJCTRSU-ZFFYZDHPSA-N	509.518	3.243	0	40	KGAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccccc3OC)c2)cc1	102939638	HVNTWINCALWPAA-UHFFFAOYSA-N	591.708	3.340	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1	102968547	KHOXKRBTHRIQKZ-UHFFFAOYSA-N	550.486	3.297	0	40	KGAB	
CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1C	103014522	VNBVCBOBDIXILV-UHFFFAOYSA-N	535.617	3.302	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)c2c1	103027767	IREIRSSBPBFMRJ-UHFFFAOYSA-N	534.520	3.410	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	111461342	PNPZQQIGDZVTFO-WQLLJXGDSA-N	547.427	3.479	0	40	KGAB	
O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1	223077493	SRRJJSPZGDXSBU-MUUNZHRXSA-N	501.627	3.154	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223960805	OJQLEUVHLRTGNJ-DEOSSOPVSA-N	519.664	3.194	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224684181	JSYVPWAYLYTFLR-KRWDZBQOSA-N	510.454	3.157	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(=O)(=O)c1ccccc1	224709936	MLUKWDNPZBHGDE-UHFFFAOYSA-N	523.655	3.348	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224722607	WSFRLXURLSORCL-FQEVSTJZSA-N	506.024	3.064	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	225568221	YWZFEBQZMOYTJU-SFHVURJKSA-N	538.066	3.209	0	40	KGAB	
CN1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CCCN(S(=O)(=O)c3c(F)cccc3F)C2)CC1	257222465	DTKHUUGRUMXKIG-RUZDIDTESA-N	525.593	3.118	0	40	KGAB	
CC1CCN(CC(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)CC1	257274272	NKHFXJRDUOYZKN-REWPJTCUSA-N	522.484	3.026	0	40	KGAB	
CCN(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(C)cc1	260743214	OGTKWYAIAYLWOE-AREMUKBSSA-N	521.639	3.159	0	40	KGAB	
CC(C)[C@@H](C(=O)OCC(=O)Nc1ccc(Br)cc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408687064	UCEVQQODHCZVJO-XDQNADNFSA-N	509.784	3.416	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408767862	GWDARJIADIBSEH-YOURIZNBSA-N	601.475	3.365	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC	409008876	OCEBPZYADKCGGH-RQZCQDPDSA-N	554.312	3.474	0	40	KGAB	
CC(C)Cc1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C(C)C)NC(=O)C2)n(C)n1	643559372	SWJIIUIBVZTGIW-QFIPXVFZSA-N	532.085	3.458	0	40	KGAB	
CN(CCC[C@H]1C(=O)N(C)CCCCC2(CCN(C(=O)OC(C)(C)C)CC2)COCC(=O)N1C)C(=O)CCCn1cccn1	643560860	JPAVNQVLMPSTPY-SANMLTNESA-N	618.820	3.405	0	40	KGAB	
CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCCCN3CCOCC3)ccc21	643578758	PJHJXMSQSZUCER-UHFFFAOYSA-N	514.711	3.437	0	40	KGAB	
COc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	637512	UOUYRYBGSQUPIY-UHFFFAOYSA-N	543.617	3.396	0	40	KGAB	
CC(=O)N(c1ccc(N(C(C)=O)S(=O)(=O)c2ccc(F)cc2)cc1)S(=O)(=O)c1ccc(F)cc1	646142	JMXXPWCWEUSZAY-UHFFFAOYSA-N	508.524	3.448	0	40	KGAB	
COc1ccc(-c2nnc(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)n2CCc2ccccc2)cc1	2642304	SQHRDWNSWNWCMA-UHFFFAOYSA-N	548.669	3.270	0	40	KGAB	
COc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCCO4)c3cc4c(cc3c2=O)OCCO4)cc1	2691657	HEGOPRJSNGZQRH-UHFFFAOYSA-N	528.517	3.422	0	40	KGAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4nc(C(F)F)c(Cl)c4C4CC4)[C@@H]3SC2)s1	2798379	YGSHJEPLTCCPBF-ACJLOTCBSA-N	577.060	3.042	0	40	KGAB	
COc1ccc(-c2csc(NC(=O)Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)n2)cc1	3418638	AJHKZAUOQFZELZ-UHFFFAOYSA-N	503.602	3.029	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	6378524	HMEVQGOVSJJWNC-RTOMEVGKSA-N	511.559	3.059	0	40	KGAB	
CCOC(=O)c1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCC(C)CC2)c2ccccc12	9519880	ROQPBXIMTPWRQI-UHFFFAOYSA-N	525.627	3.489	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)cc1	9519881	BOORHQJELDWZEG-UHFFFAOYSA-N	525.627	3.489	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2cc(F)ccc21	9726792	CUGQIUBGVHTALU-UFFQQSBUSA-N	519.620	3.423	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2ccccc2F)cc1	19855841	UEJSNFFFDUCELZ-UHFFFAOYSA-N	511.575	3.441	0	40	KGAB	
CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)C1	20042834	ZTEUFLXNVLDFJI-IBGZPJMESA-N	516.645	3.098	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)c2ccc(Cn3c(S)nc4ccc(Br)cc4c3=O)cc2)CC1	38150029	UYORWZMMHHZTDY-UHFFFAOYSA-N	531.432	3.410	0	40	KGAB	
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O	58591422	YFXGICNMLCGLHJ-KGSOWIGMSA-N	658.649	3.351	0	40	KGAB	investigational
COc1cc(/C=C/C(=O)O[C@H](Cc2c(C)c3ccc(NC(=O)N4CCOCC4)cc3oc2=O)CN2CCOCC2)cc(OC)c1OC	72266874	GWZZGHHMOLPYSZ-JLEGMICCSA-N	651.713	3.491	0	40	KGAB	in-man
COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1	98005964	FPEGXNCMWYLPMK-UHFFFAOYSA-N	653.718	3.292	0	40	KGAB	
FC(F)(F)c1cc(N2CCC[C@H](c3ccn(-c4cc(C(F)(F)F)nc5ncnn45)n3)C2)n2ncnc2n1	102770224	POGUWZZCCVGYNT-NSHDSACASA-N	523.405	3.169	0	40	KGAB	
O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C(=O)N1c1ccc(Br)cc1	102988133	YMJZFYIWFQRIAT-JOCHJYFZSA-N	528.428	3.241	0	40	KGAB	
Cn1c(N)c(C(=O)CSc2nnc(-c3ccc(Br)cc3)n2C2CCCCC2)c(=O)n(C)c1=O	103068531	YYZCHDRUXBRDNS-UHFFFAOYSA-N	533.452	3.167	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)N(C)C)cc2)cc1	113515603	JDAQOKIUOPCBEN-UHFFFAOYSA-N	550.634	3.277	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1	140367250	SPVQJXIDYNYKGO-UHFFFAOYSA-N	559.670	3.267	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	150497216	VKLXSRKMPUZBJI-FFMVHGEESA-N	716.291	3.442	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222806011	FIBLXGIIPAPYIY-LJQANCHMSA-N	543.617	3.202	0	40	KGAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1	223809141	NDSVUYPLAYIPGD-INIZCTEOSA-N	506.572	3.279	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224018678	IAJSRWDAKBPBTN-XMMPIXPASA-N	561.701	3.346	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224097230	OHLUMUHZKDZBDY-GOSISDBHSA-N	507.603	3.249	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224432640	KNBXODDHKDCHEB-SFHVURJKSA-N	510.056	3.304	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224494529	SLHVTRDMUAXACP-IBGZPJMESA-N	538.508	3.447	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	225579264	HQRCSOYLWNCNAY-SANMLTNESA-N	507.656	3.456	0	40	KGAB	
C/C=C/C=C/C=C/C(=O)O[C@H]1[C@H]2C(C)(C)CCC[C@@]2(C)C2=C(CN([C@H](CCC(=O)O)C(=O)O)C2=O)[C@H]1N1C(=O)CC[C@@H]1C(=O)O	253398426	HEUHNOASXJOXKQ-CAUQPCGWSA-N	626.703	3.334	0	40	KGAB	biogenic,in-vitro
C/C=C(\C)C(=O)O[C@@H]1C(C)=C2[C@@H]3OC(=O)[C@](C)(O)[C@]3(O)[C@@H](OC(=O)CCC)C[C@@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCCC	253476416	LXWLOFYIORKNSA-ZZVGPYKZSA-N	622.708	3.148	0	40	KGAB	biogenic,in-vitro
CCN(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1cc(C)ccc1OC	260734023	FSEJPFOMUPGZDF-AREMUKBSSA-N	551.665	3.167	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1NC(=O)c1ccccc1	408555816	GOQBNJOKCQXLOU-UHFFFAOYSA-N	509.584	3.183	0	40	KGAB	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1	408700526	HLZATYKWGMSQTD-QHCPKHFHSA-N	543.686	3.292	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC	409101761	XUVCGVJKUSAXFT-OWXSRONMSA-N	505.640	3.429	0	40	KGAB	
CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3nnn(-c4ccccc4)c3C)CCO2)C1=O	643557716	VTWKUNUQZUITNZ-GDLZYMKVSA-N	517.630	3.441	0	40	KGAB	
CC(C)C[C@H]1NC(=O)C2(CC=CC[C@@H]3COCC[C@@H]3NC1=O)CCN(CC(=O)N1CCc3ccccc31)CC2	2037879564	DQSSIBDLXZWCJE-UODIDJSMSA-N	536.717	3.060	0	40	KGAB	
CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1OCCNC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	2037879846	UEXPQWPLVCHNRP-GOTSBHOMSA-N	534.053	3.379	0	40	KGAB	
COC(=O)c1ccccc1NC(=O)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(N(C)C)cc4)n3)CO[C@H]12	5398972	QMJSDSJWBDQWAT-OLKYXYMISA-N	519.558	3.192	0	40	KGAB	biogenic,in-vitro
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	19940733	MLGKURVULLTWMF-BVAGGSTKSA-N	517.609	3.307	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)N3CCN(c4ccccc4)CC3)cc12	59515235	NZKDIYPZIMVTIF-IBGZPJMESA-N	549.678	3.443	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1	59851858	IESKCPGRAZNLMM-UHFFFAOYSA-N	538.047	3.086	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	59853106	CJLMFYUIKPRYRZ-UHFFFAOYSA-N	536.035	3.358	0	40	KGAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccc(F)cc5)c4n3)CC2)cc1)N1CCCCCC1	100446155	ZYWZAWWPHPRUEE-UHFFFAOYSA-N	629.740	3.247	0	40	KGAB	
COc1cc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccccc2)ccc1-n1cnnn1	100455942	RMILLFTVMRGNBM-NDEPHWFRSA-N	553.627	3.352	0	40	KGAB	
CCOC(=O)C1=C(CSC2=N/C(=C/c3ccc(OC)cc3)C(=O)N2C2CC2)NC(=O)N[C@H]1c1cnn(CC)c1	102020379	JUZWRUUEJKYATI-AGIMELGASA-N	550.641	3.218	0	40	KGAB	
O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1ccc(I)cc1	102920628	JPKKYZGLRLGODU-UHFFFAOYSA-N	545.293	3.035	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@H]3[C@@H](C2=O)[C@@H]([C@H](O)c2ccc(Cl)cc2)N[C@@]32C(=O)Nc3ccccc32)cc1OC	103515622	WTUMFIBVVMVIOG-YFIKXWTHSA-N	562.022	3.054	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	103903783	JGWKUCGDZASYDJ-SRKIZSPNSA-N	576.469	3.237	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222580107	VRODWKFKHZXPRD-OAHLLOKOSA-N	501.983	3.328	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222806666	DNLJMGZZQRYBQN-GOSISDBHSA-N	509.072	3.285	0	40	KGAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCOCc1ccccc1	223858922	AQSFVYIQXXBYRM-UHFFFAOYSA-N	500.548	3.125	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223907429	IGKXSJDJJSOLLB-HNNXBMFYSA-N	544.457	3.432	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224929353	IWBCAFBIBHBZLN-HSZRJFAPSA-N	525.618	3.319	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225411314	AIKBGMYEUYDJSP-QHCPKHFHSA-N	547.674	3.304	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(-c3cc(Br)ccc3O)n2C)c1	408544950	WGYXXKNIHJCPCL-UHFFFAOYSA-N	535.376	3.254	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C(=O)O)ccc3Cl)c(=O)n2[C@@H]1c1ccc(OC)cc1	408867294	KICVGKJMUMENNP-JAORQVBISA-N	527.986	3.180	0	40	KGAB	
COCc1nc([C@@H](NC(=O)C[C@@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)c2ccccc2)n[nH]1	524730206	ZRFAIUYUEIEESS-UUOWRZLLSA-N	520.542	3.060	0	40	KGAB	biogenic
COc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1cc(C)cn1	585280555	PODULFDWQTZRJT-SSEXGKCCSA-N	536.673	3.452	0	40	KGAB	
Cc1ncsc1C(=O)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643577995	KWMUFDNRHFUEBP-XZOQPEGZSA-N	515.676	3.015	0	40	KGAB	
COc1ccc(OCCN2C(=O)C3=C(C2=O)C(C)=C[C@H]([C@@H]2CC(=O)N(CCOc4ccc(OC)cc4)C2=O)C3)cc1	1084511	KLTPJRDNUPOVMW-CPJSRVTESA-N	560.603	3.168	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	2189669	CXGODKZKOKXDJR-GLSAMTQTSA-N	536.606	3.049	0	40	KGAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)CC1	3378835	KOZYGVLBVLSLFH-UHFFFAOYSA-N	513.568	3.341	0	40	KGAB	
CCC[C@@H](C(=O)NCCC(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6501157	AAPBTLWIIVCMTC-NRFANRHFSA-N	512.611	3.310	0	40	KGAB	
COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1	6879047	NKUDSVIUQLTGDP-UHFFFAOYSA-N	502.574	3.039	0	40	KGAB	
C[C@@H](NC(=O)COC(=O)CNC(=O)c1ccccc1I)C12CC3CC(CC(C3)C1)C2	12541926	UJZJRAAGXRKNGH-KWJFTMPMSA-N	524.399	3.285	0	40	KGAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(C(=O)c2ccco2)CC1	19941603	VNBFFRJJKGUCHB-HSZRJFAPSA-N	503.607	3.417	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CCN(c4cc(C)ccc4C)CC3)cc2c1	19973319	ZEEIDXLLRJWHSJ-AREMUKBSSA-N	517.634	3.088	0	40	KGAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2ccc(O)cc2)CC1	20080290	PEPGSCMAYAVOFM-DEOSSOPVSA-N	503.607	3.286	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59851896	BMZGWBKEOGVSRR-UHFFFAOYSA-N	547.630	3.106	0	40	KGAB	
CCn1cc(C(=O)Nc2ccc3c(c2)OCO3)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338261	KJQOENSZVYKICB-UHFFFAOYSA-N	511.604	3.012	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	97966452	PZCQSXKQMZJPEJ-PIXWUVMMSA-N	608.669	3.446	0	40	KGAB	
O=c1cc(CN2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)nc2sc(-c3ccccc3Cl)nn12	102350079	VITXBXARMQGPHZ-UHFFFAOYSA-N	538.001	3.256	0	40	KGAB	
COc1cc(CCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)cc(OC)c1OC	103026714	LXAABWWPCUVDEE-UHFFFAOYSA-N	562.563	3.246	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCO2	222889877	DWMRQFSGOCDSEP-KRWDZBQOSA-N	521.611	3.043	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223220044	MQVIXVRNOBQTTK-SFHVURJKSA-N	504.411	3.452	0	40	KGAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223481114	HYOHAHGENZAVTM-LJQANCHMSA-N	500.448	3.355	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223718135	CBGASJXAWVDNIJ-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1)S(C)(=O)=O	260719578	JGWYAJKRBGQRMB-RUZDIDTESA-N	528.074	3.488	0	40	KGAB	
O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1	260895410	IECPJAYZIHILHV-UZUQRXQVSA-N	500.960	3.253	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(OC)c1	261004897	FTQORBKECSWMRN-QGZVFWFLSA-N	540.082	3.455	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Cc2ccccc2)cc1	408635552	DNLLVVNIWFOHRB-UHFFFAOYSA-N	551.665	3.349	0	40	KGAB	
O=C(CN1C(=O)N/C(=C\c2cc(Br)c(I)o2)C1=O)Nc1ccc(N2CCOCC2)cc1	408953977	RDMGSTNRYUHBBR-YBEGLDIGSA-N	601.195	3.015	0	40	KGAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O	409249593	UUJHZEVXUQYUTA-PXLXIMEGSA-N	500.511	3.244	0	40	KGAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)c1O[C@@H](C)C(=O)OC	409402586	XAZCAKBEXXRHAA-PFSWGADMSA-N	551.346	3.261	0	40	KGAB	
CC(=O)N1CCC[C@H](c2cccc(CCC(=O)N3CCN(C)CCCN(C(C)=O)c4ccccc4C3)n2)C1	643554103	KZSFRLKIGRORQQ-VWLOTQADSA-N	519.690	3.457	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1	886005	PRHNDIIFUQLEKH-QPPBQGQZSA-N	510.570	3.188	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	1326094	CPONVGUUBHWXSA-QFIPXVFZSA-N	518.574	3.002	0	40	KGAB	
O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	2637129	JUHRPZXRFKCMPS-UHFFFAOYSA-N	575.068	3.443	0	40	KGAB	aggregator
CCOC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O	5014874	NAXWXHXWQPYTQE-GOTSBHOMSA-N	523.586	3.062	0	40	KGAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2cc(OC)ccc2OC)cc1	6973482	WXXCGUPFWBXKNC-DEOSSOPVSA-N	567.668	3.293	0	40	KGAB	
COc1ccccc1N(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1	8686766	ANTQEEIFPDUWMW-JIPXPUAJSA-N	581.622	3.049	0	40	KGAB	
CC(C)[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21	8694422	JEXQVZUZKHYXQZ-NDEPHWFRSA-N	527.629	3.355	0	40	KGAB	
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1ccc(Br)cc1	8791931	UNOOOKSQFZFKDO-QFIPXVFZSA-N	522.447	3.177	0	40	KGAB	biogenic
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1C	12473285	NWKJWMJQAQUBTI-DENIHFKCSA-N	525.606	3.263	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1	12716254	PSEQXFKQHXBOMW-QHCPKHFHSA-N	520.546	3.248	0	40	KGAB	
Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)cc1	12875251	FFHNSVBMDCTNMS-NRFANRHFSA-N	507.616	3.128	0	40	KGAB	
COc1cccc([C@@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1OC	13029905	RTDUAOQDKPTCEF-IBVKSMDESA-N	521.618	3.256	0	40	KGAB	
CC(=O)N[C@H](Cc1ccc(C)cc1)C(=O)NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	13565598	HYPICBCBDMOWMN-JOCHJYFZSA-N	511.566	3.031	0	40	KGAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(=O)(=O)N(C)C)cc2)c1	14154725	ZCZRWKMNXAXMTC-UHFFFAOYSA-N	516.645	3.356	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	20082554	DSATUZRQUAFLQC-QHCPKHFHSA-N	527.551	3.400	0	40	KGAB	
Cc1ccc(C)c(SCC(=O)OCC(=O)NCCNC(=O)COC(=O)CSc2cc(C)ccc2C)c1	38139451	UFKAQLCUMBOILE-UHFFFAOYSA-N	532.684	3.123	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59852160	OBQWZQLEAASUPX-UHFFFAOYSA-N	570.133	3.431	0	40	KGAB	
Cc1ccccc1N1C(SCCS(C)(=O)=O)=NN(CCS(C)(=O)=O)/C1=C1\C=Nc2ccccc21	69700811	ZMTQSDLRNKWFBX-QOCHGBHMSA-N	518.686	3.295	0	40	KGAB	
O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)N1CCN(CCc2ccncc2)CC1	96114035	KUJCJXYUNDOFAZ-UHFFFAOYSA-N	518.621	3.356	0	40	KGAB	biogenic
CCOCCCNC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(=O)c1ccccc1	98045537	QLPJSQPAOVJEGM-GDLZYMKVSA-N	561.635	3.467	0	40	KGAB	
CC[C@@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12	101385788	MRUWBHGTOXJEKG-AUSIDOKSSA-N	532.670	3.032	0	40	KGAB	
COc1cc(OC)c(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4ncccn4)CC3)c2)cc1Cl	102996727	SSERWNZLVXHXPE-UHFFFAOYSA-N	532.022	3.219	0	40	KGAB	
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl	103000675	LAFHARLSRDFFQT-NZQKXSOJSA-N	579.126	3.370	0	40	KGAB	
CC(=O)Nc1sc2c(c1C(=O)OCC(=O)Nc1c(Cl)cc(S(N)(=O)=O)cc1Cl)CCCC2	103067384	CPPRHFDBDLHDHA-UHFFFAOYSA-N	520.416	3.335	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	222405957	RRFOQJCGODARTO-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222817455	MOXIJSSUTRXDLL-XMMPIXPASA-N	503.665	3.410	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	222963541	HVFLCHKTLWJNNP-IBGZPJMESA-N	573.618	3.485	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223269674	GSYXELJQJXJMKT-IBGZPJMESA-N	544.457	3.432	0	40	KGAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223487109	PMTJTOVEDCVJEX-JOCHJYFZSA-N	524.083	3.491	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223863976	MSBZVFOSFWNYAI-OAHLLOKOSA-N	544.457	3.432	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224028704	FQURIXWXPZMALF-FQEVSTJZSA-N	515.676	3.500	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224028961	FJGXMVQMBHFHBR-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224305816	VIHFJFNAJBMVGN-UHFFFAOYSA-N	543.667	3.389	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224548305	JAUHEUQEZOHKKQ-DEOSSOPVSA-N	519.639	3.467	0	40	KGAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224595608	LQYKNTXCVQHKHX-VWLOTQADSA-N	549.649	3.006	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)cc1	224972150	ZVHRGYHJRLFJSX-NRFANRHFSA-N	515.676	3.490	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225148608	WTJAJDBWGHPXAO-SFHVURJKSA-N	540.082	3.457	0	40	KGAB	
O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(CC(=O)N2[C@H]3CCC[C@H]2CN(Cc2ccccc2)C3)CC1	244942725	CWPUMJBSZMQARE-NSOVKSMOSA-N	565.718	3.319	0	40	KGAB	
O=C(Nc1ccccc1F)[C@H]1[C@@H]2C(=O)N(Cc3cccs3)[C@@H](C(=O)NCc3ccccc3)[C@@]23C=C[C@H]1O3	245230103	LQXVQUQYORGGFS-KIXIZIRYSA-N	517.582	3.493	0	40	KGAB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1[C@@]1([C@@H]2C(=O)N(c3ccccc3)N=C2N)C(=O)N(c2ccccc2)N=C1C	248021883	JCRCNAFAHUTEED-UQARTHHBSA-N	519.565	3.370	0	40	KGAB	
CCCCc1nc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c[nH]1	257284219	PBUGKGJCBXRVEO-AREMUKBSSA-N	504.075	3.220	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261038819	YJPQTJROLVGSNQ-PMACEKPBSA-N	547.674	3.302	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)c(C)cc1Br	408651820	FHJFKEKLOJACHW-INIZCTEOSA-N	502.365	3.050	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	408701658	BWCPIOPANGMFMM-UHFFFAOYSA-N	515.613	3.069	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC(=O)OC)cc3Br)c(=O)n2[C@@H]1c1ccc(C)cc1	408829143	XECIKHQTFLWZLY-LWRBDHNKSA-N	615.502	3.430	0	40	KGAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccccc2C(C)C)CC(=O)N[C@H](Cc2ccccc2)C1=O	643578874	IEPKPPBJYKKCKF-URLMMPGGSA-N	614.743	3.462	0	40	KGAB	
C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	2061000424	LLZGAVAIPZROOJ-AQTDXNAHSA-N	638.883	3.296	0	40	KGAB	
NC(=O)CC[C@@H](C(=O)O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O	938104	PIKVWMZLWUYYED-VKHMYHEASA-N	591.832	3.051	0	40	KGAB	
CNS(=O)(=O)c1cc(-c2nnc(N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)c3ccccc23)ccc1C	2087393	GWANYSOMJWRWMN-ICSRJNTNSA-N	501.612	3.299	0	40	KGAB	
Cc1ccccc1Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1	3258600	BZVXKLJZPXZYQQ-UHFFFAOYSA-N	505.647	3.342	0	40	KGAB	
COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)Cc4ccccc4)c(=O)n2C3)cc1	3841415	PZKQJIZVVLCFIY-VQTJNVASSA-N	508.600	3.450	0	40	KGAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2	8685502	SBVDPCVQJWUYEQ-UHFFFAOYSA-N	517.648	3.121	0	40	KGAB	
COC(=O)[C@@](NC(=O)c1ccc(F)cc1)(Nc1nc2ccc(S(C)(=O)=O)cc2s1)C(F)(F)F	9015913	BIWFZDYMHSPTLP-GOSISDBHSA-N	505.471	3.112	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccccc1OC	15222120	ODSZPZWJCMKNDM-MWKGPOOMSA-N	507.612	3.390	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	96022243	OFTPVNBOSBJHEK-UQTDQPHJSA-N	537.638	3.399	0	40	KGAB	
O=C(O)C[C@H](NS(=O)(=O)c1cc(S(=O)(=O)N[C@H](CC(=O)O)c2ccccc2)c2cccc3c2c1NC3=O)c1ccccc1	97985273	NRAXCCYXGIVKJI-YADHBBJMSA-N	623.665	3.394	0	40	KGAB	
COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	100336790	QBDCJPURHRTVSY-YIXXDRMTSA-N	545.571	3.427	0	40	KGAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N([C@H](CC(C)C)C(=O)O)C(=O)[C@H]12	101175412	QJRMZLCPMQNOGY-WDVXOYHFSA-N	528.652	3.418	0	40	KGAB	
CSCC[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12	103013258	YPVNQWIKSCUHKB-WPCYABMESA-N	580.710	3.344	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	103015493	XESIBICZIAKMHX-UHFFFAOYSA-N	541.651	3.483	0	40	KGAB	
Cc1ccc(NC(=O)CN(c2cccc3cccnc23)S(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1	103053872	XXVFWIQCRJVTRD-UHFFFAOYSA-N	580.688	3.398	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CNC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	109018358	FBVQUONUSPBYGK-IWFBPKFRSA-N	506.669	3.322	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSC(=S)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2)n1	113481173	YYDZGBKPWXZFAK-OALUTQOASA-N	584.749	3.132	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)c(OC)c1	215938507	CRZABJGESNASMN-UHFFFAOYSA-N	531.612	3.432	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	222700756	ZBEHFTAXGBVTRD-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222722252	KHGVMXDBZJGGDR-AWEZNQCLSA-N	512.415	3.081	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222895935	PFTLLMPPRMTFHD-KRWDZBQOSA-N	503.596	3.082	0	40	KGAB	
COc1ccc(C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1S(=O)(=O)NCc1ccccc1	222907393	YKUKTFZPXKQOHB-UHFFFAOYSA-N	523.640	3.481	0	40	KGAB	
COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1	223007933	MWCGTEZIBGCKMA-SANMLTNESA-N	563.676	3.252	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	223420309	XIQSTQPHYRLSHC-RUZDIDTESA-N	509.628	3.444	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223491928	DMTARVSLEUBUQN-HXUWFJFHSA-N	503.665	3.357	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	223677572	CHYSLBJOTCFSSF-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
CC(C)c1ccccc1OCCNC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223761389	FEKQYDGAOLCKMF-UHFFFAOYSA-N	516.401	3.376	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	223804839	FAHFAILCYYWMFI-FQEVSTJZSA-N	529.659	3.008	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	223828459	ZTMYMUJXULVLLZ-LJQANCHMSA-N	507.628	3.324	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225164142	BFDUPQDPHNFSCJ-SJORKVTESA-N	506.024	3.207	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225201659	NRTYQCSPDPCVLS-IAGOWNOFSA-N	506.024	3.207	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	261031560	XHWLXLFZQAQPIN-LEWJYISDSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccccc2)c1	408630465	UYRCYGPKKBFLCV-NRFANRHFSA-N	553.637	3.447	0	40	KGAB	
COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OC	409009040	RUOOLSURHRATHV-KGENOOAVSA-N	560.028	3.286	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409099532	TZNSJZIJLGHJJX-LYRGBEMXSA-N	572.083	3.488	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409107983	TYZMODPOHJUFDY-POEBIKTISA-N	564.645	3.350	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1cccs1	409116361	MGVIBRNUIMBTQO-ULRLVEHFSA-N	527.627	3.344	0	40	KGAB	
CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(N)=O)C2=O)ccc1Cl	409166726	FMDJHEZDDXNHQR-GIJQJNRQSA-N	517.947	3.056	0	40	KGAB	
CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)cc1	409177877	ITVVLYQMPSCICG-PXLXIMEGSA-N	509.584	3.162	0	40	KGAB	
CC(=O)N1CCCN(C)CCN(C(=O)COc2ccccc2-n2cnnc2C2CC2)Cc2ccccc21	643554023	ITMAOOALUJICMA-UHFFFAOYSA-N	502.619	3.241	0	40	KGAB	
Cc1cc(NC(=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)no1	1380933	VLTALBNDTZYDIK-QFCPRUNTSA-N	512.994	3.231	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	2639656	YVOKSZHKYOWNRQ-UHFFFAOYSA-N	541.651	3.483	0	40	KGAB	
CCOc1ccccc1NC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CN(C(C)=O)CC3	2692346	WXCWTJUOLGBRLI-UHFFFAOYSA-N	518.595	3.156	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)CC1	4766321	BJWJYVREKJFWRQ-UHFFFAOYSA-N	504.008	3.417	0	40	KGAB	
CCOc1ccc(N2C[C@H](C(=O)NCCN3C(=O)S/C(=C\c4ccc(OC)c(OC)c4)C3=O)CC2=O)cc1	8773150	NDHSJFXRLLFLGU-NLKUQUHMSA-N	539.610	3.308	0	40	KGAB	
C[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	8790857	AFDGMGIAWGQKNZ-OFNKIYASSA-N	523.630	3.272	0	40	KGAB	biogenic
COCCOC(=O)c1c(NC(=O)COC(=O)CCCc2nc3ccccc3s2)sc(C(N)=O)c1C	12579270	YJGMYTUNMBQSFC-UHFFFAOYSA-N	519.601	3.073	0	40	KGAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1	38145762	CVEAOLFKGKOBBS-QHCPKHFHSA-N	531.594	3.243	0	40	KGAB	
O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4)CC3)N2C1=O)NCc1ccco1	101384995	MJEYQJRNABDOQI-VWLOTQADSA-N	570.675	3.417	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1	103042409	FWZCJPDUOOYTRT-XIEYBQDHSA-N	577.688	3.059	0	40	KGAB	
CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC)cc3)CC2=O)cc1	138895459	VVODOMWCEAJWLW-HXUWFJFHSA-N	510.543	3.355	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222685262	URBFCIDUVISKQO-QHCPKHFHSA-N	584.492	3.370	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222803988	POSCLHKUENKNRP-HXUWFJFHSA-N	615.705	3.088	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223133775	WXBMISUZZIIUNM-HXUWFJFHSA-N	506.644	3.081	0	40	KGAB	
Cc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	223812941	DUYISVYICCAKFI-FQEVSTJZSA-N	511.644	3.396	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224098322	HVEGTTKKYAIOEB-OAQYLSRUSA-N	543.686	3.480	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224127712	WWVOWBCOUOQMEV-XMMPIXPASA-N	501.649	3.327	0	40	KGAB	
CSc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1NC(=O)C(C)C	224347171	QSFQBFSCDJYCJS-UHFFFAOYSA-N	541.717	3.145	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224438656	HIQNESLPERDETF-KRWDZBQOSA-N	528.046	3.443	0	40	KGAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)s1)c1ccc(Cl)cc1	224947749	PMMSFJALXSSUFL-UHFFFAOYSA-N	542.064	3.419	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224967260	CWGVBLAFGFZPJT-QHCPKHFHSA-N	513.660	3.233	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225440100	LHRQHFJBFPSFQL-VQTJNVASSA-N	501.649	3.030	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(CN4CCOCC4)cc3)Oc3ccc(Cl)cc32)cc1	260885975	BTOCXURSQLNMBM-HHHXNRCGSA-N	572.083	3.454	0	40	KGAB	
COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)CC2=O)cc1	408639481	XVICMJGNDYAECJ-NRFANRHFSA-N	551.573	3.328	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1	409023315	JDEDUKUPTVMZSK-GSERBOKHSA-N	557.422	3.024	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409104614	KBHONVABLZEKLO-LYRGBEMXSA-N	542.057	3.480	0	40	KGAB	
Cc1cc(I)ccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	409110231	UPVZIHFLLIEACB-HSZRJFAPSA-N	625.510	3.302	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1cc(OCC)c(OC)cc1Br	409110329	BQXFKWCCIGHUIA-UGUGFTGJSA-N	612.502	3.315	0	40	KGAB	
O=C(O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(I)cc2)C1=O	409338175	FHRQMLFTDUIUCF-CXUHLZMHSA-N	538.319	3.430	0	40	KGAB	
O=C1NCCNC(=O)[C@@]2(CC=CCOc3ccccc31)CCCN(CC(=O)N1CCC(Cc3ccccc3)CC1)C2	2037879662	KGWKBSMQAZBHKG-XIFFEERXSA-N	558.723	3.435	0	40	KGAB	
NC(=O)c1ccc(NC(=O)CSc2nc3ccccc3nc2SCC(=O)Nc2ccc(C(N)=O)cc2)cc1	3239275	ISXBBTPJYWAJCO-UHFFFAOYSA-N	546.634	3.289	0	40	KGAB	
O=S(=O)(c1cccc(Cl)c1)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1	6161897	JLGHQLRFUAWFMF-HNNXBMFYSA-N	502.959	3.336	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4OC)CC3)cc2c1	6176796	ZQGFBLKDVVYRMP-MUUNZHRXSA-N	537.624	3.492	0	40	KGAB	
Cc1c(CCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)C)c(=O)oc2c(C)c(O)ccc12	8971778	AMKPZXKFUGBZTR-ZJSXRUAMSA-N	508.571	3.001	0	40	KGAB	biogenic
Cc1cccc(-n2c(CNC(=O)COc3ccccc3)nnc2SCC(=O)Nc2nnc(C)s2)c1	9404212	XCCWLVUVMOQMDB-UHFFFAOYSA-N	509.617	3.162	0	40	KGAB	
Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)cc1	12706150	KDVFLFHOLFDWKY-CVDCTZTESA-N	521.643	3.433	0	40	KGAB	
CCC(=O)[C@@H](C)C1=Nc2nnc(CCCCCCCc3nnc4n3C(=O)C([C@@H](C)C(=O)CC)=N4)n2C1=O	17191821	HLKSIASKKJKQGY-GASCZTMLSA-N	508.583	3.288	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@H](CCSC)N2C(=O)c3ccccc3C2=O)sc(C)c1C	25394337	XKMYJGPNZWKOEX-KRWDZBQOSA-N	518.613	3.441	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(OC)cc3)C[C@H]3CCCO3)cc2c1	57530660	ONNQDAMDFFNQOI-XMMPIXPASA-N	504.591	3.151	0	40	KGAB	
C[C@@H](C(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O)N1C(=O)[C@H]2CCCC[C@H]2C1=O	102913969	MTVRNILPOZADTJ-DOPJRALCSA-N	505.980	3.349	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	105497658	JBOYNIWGRGCEBC-PNZYDNNZSA-N	538.622	3.223	0	40	KGAB	
Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3ncc(=O)[nH]c3=O)[C@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1	108447316	ZRSOSQMNRACOLI-YULOIDQLSA-N	599.596	3.062	0	40	KGAB	biogenic
Cc1ccc(S(=O)(=O)NCCNC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1	222856307	OMCWFOKCKSJKLU-OAQYLSRUSA-N	529.684	3.062	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223708088	SUKVOGYBNQTVJY-CQSZACIVSA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223938232	PXBFEXCOXATNLF-CQSZACIVSA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	224014290	MGUGAULACAHPSV-OAQYLSRUSA-N	569.680	3.461	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224306851	OGJNJNCSAGQHPZ-UHFFFAOYSA-N	549.715	3.153	0	40	KGAB	
COCCN1C(=O)CC[C@@H](C(=O)N(CCc2cccc(OC)c2)CC(=O)O)[C@@H]1c1ccccc1Cl	257210533	BVBIJSMZALOUET-BWKNWUBXSA-N	502.995	3.431	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	260728246	ADHARCXTHWLYCP-HHHXNRCGSA-N	551.665	3.249	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260754615	BPXBIJOAVWKFDA-LJQANCHMSA-N	519.639	3.467	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)CCCCCN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)no1	408685397	QOGAGONSGYYRRS-XQOSCOKLSA-N	527.577	3.917	0	40	KGAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCOc2ccccc2C(=O)N[C@H](C(=O)N2C[C@H](C)O[C@H](C)C2)CCC(=O)N1	643570308	XTTXPCWXVLZYAY-PJTSNVSCSA-N	629.154	3.196	0	40	KGAB	
CCOC(=O)c1cc(-c2ccc(Cl)s2)nc2c1c(=O)n(CC(=O)OC)c(=O)n2Cc1ccccc1	3356390	RNBOYROFXYUITD-UHFFFAOYSA-N	513.959	3.338	0	40	KGAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@@H]1O	4366782	UKCBMOADKGIZCV-KEHCTXMOSA-N	509.566	3.036	0	40	KGAB	
COc1cc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc(OC)c1OC	6906258	AVFIDFZCRXBEQY-QFIPXVFZSA-N	559.689	3.425	0	40	KGAB	
COc1cc([C@@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)ccc1O	6906704	ZOOJRCDEGIWRFJ-FQEVSTJZSA-N	529.644	3.042	0	40	KGAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccc(O)cc2)CC1	20080898	WDXBFNOKIFRJPQ-DEOSSOPVSA-N	517.590	3.006	0	40	KGAB	
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12	23079190	XNZAJSYJQCIRJV-UHFFFAOYSA-N	511.604	3.227	0	40	KGAB	
COC(=O)C[C@@H](c1ccc(OCC(N)=O)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12	96115533	JSRNTOKNNRFWSP-KRWDZBQOSA-N	519.506	3.439	0	40	KGAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	98037273	NOYCDLBCWHANEB-XPCGLTFESA-N	506.580	3.041	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc1	100272858	OEDDPMQVAZJPNE-NZQKXSOJSA-N	537.642	3.133	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(Br)cc1	101388250	QGFXAJJQMKVABO-MRCZTLKWSA-N	527.396	3.290	0	40	KGAB	
CSCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)O	150662017	GCQCHPCDHYWFIR-JCYYIGJDSA-N	712.870	3.086	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222375679	ZYQQYKGPGWINRD-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222484716	LQQYOOULKKJAAP-AUSIDOKSSA-N	529.659	3.342	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2Cl)cc1	224205804	YLMVJFIGGMZHSV-UHFFFAOYSA-N	566.101	3.289	0	40	KGAB	
CSc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C(=O)N1CCCCC1	224318545	FJZZDBLVCDMPRV-UHFFFAOYSA-N	567.755	3.176	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260738312	AEVADXWRCJZFQR-HXUWFJFHSA-N	503.665	3.410	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260905669	PBIWYODHMAHVLM-OAQYLSRUSA-N	503.665	3.268	0	40	KGAB	
CN1C(=O)C2(CC2)NC(=O)CC[C@@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)NC(=O)c2ccccc2OC[C@@H]1Cc1ccccc1	643570119	LMZZNNKAMPJLSS-SMCANUKXSA-N	665.791	3.115	0	40	KGAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1)N1CCCC1	922814	XHOPNGHANUZMRP-UHFFFAOYSA-N	503.568	3.001	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)n1	2709329	IIALEVXMZDPDKB-UHFFFAOYSA-N	529.644	3.403	0	40	KGAB	
Cc1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)c1	3404518	BIXAITXNFNRNCI-UHFFFAOYSA-N	515.613	3.069	0	40	KGAB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1	6924485	CADYQINUXADCQM-DEOSSOPVSA-N	561.620	3.252	0	40	KGAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)c1	12549185	XGWOVKDBZGMULR-JOCHJYFZSA-N	506.024	3.019	0	40	KGAB	
O=C(C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	59924045	HPFJTZSAPORCFE-UHFFFAOYSA-N	564.502	3.064	0	40	KGAB	
OC[C@@H]1O[C@H](CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)[C@H](N2CCN(c3ccccc3)CC2)[C@@H]1O	67890375	GHWKZNQRGWDDPL-IBHPWDLASA-N	523.624	3.278	0	40	KGAB	biogenic,in-vitro
COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)c(C)c3)cc2)nc(OC)n1	97940290	UONRUMNNRMARFQ-UHFFFAOYSA-N	537.392	3.383	0	40	KGAB	
O[C@H](COc1ccccc1)CN(CCN(C[C@H](O)COc1ccccc1)C[C@@H](O)COc1ccccc1)C[C@@H](O)COc1ccccc1	98003547	HCUDPSKBBAXQAJ-WKKVWOBLSA-N	660.808	3.350	0	40	KGAB	
CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Sc1nnc(COc2ccc(Cl)cc2)n1C1CCCC1	150424793	RFIVAFIZUIRXPQ-GWDFDJHTSA-N	639.127	3.374	0	40	KGAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222771857	IXBFFZGIFHCFIT-RUZDIDTESA-N	551.640	3.383	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	222790261	GKANMZVUBFIZBU-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
C[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222813459	ANSNPHZQZFLCHE-CYFREDJKSA-N	548.105	3.426	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223812135	GLXWVNHDVHJKCB-HSZRJFAPSA-N	507.628	3.324	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225393717	YLKNJAXNZNDGSX-WOJBJXKFSA-N	519.664	3.110	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	225546612	INDYWEFWWLUXOG-KRWDZBQOSA-N	512.053	3.164	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225727599	DVKFNMVWGULXRX-JOCHJYFZSA-N	519.664	3.110	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	408625702	XWFKYEWKMYTUQF-UHFFFAOYSA-N	558.609	3.337	0	40	KGAB	
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C1=O	409068620	ULZPMCKZOPMNKF-AUEGDVLESA-N	570.155	3.115	0	40	KGAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(N)=O)c4c(CC)cccc34)N(CC(=O)OC)C2=S)cc1	409146935	LTUWKVJVPBGXOZ-XKZIYDEJSA-N	520.611	3.235	0	40	KGAB	
C=C(c1ccc(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C	575418596	VINSDXGLDYSZBG-VAYYAVMJSA-N	524.610	3.455	0	40	KGAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)CC(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)COc3ccccc3C(=O)N2)cc1OC	643573051	OOWZVJIBAWQGMZ-OEVYJNMHSA-N	729.875	3.398	0	40	KGAB	
CCn1ncc(S(=O)(=O)NC(=O)CCc2ccc3c(c2)CN(Cc2ccccc2)CC(=O)NCCCCCO3)c1C	643575031	JUCAEGGTCPHWKT-UHFFFAOYSA-N	581.739	3.330	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	13282841	NVNAIJREYDDYOT-GLSAMTQTSA-N	511.559	3.059	0	40	KGAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(OC)cc2n2nnnc12)N1CCN(c2ccccc2)CC1	13513750	RFZDJKYFTPJKIF-DEOSSOPVSA-N	512.622	3.329	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1Cl	20006409	SLBVOIYSNXHCOM-FQEVSTJZSA-N	502.976	3.283	0	40	KGAB	
CCCCn1c(N)c(N(CCC(C)C)C(=O)[C@H]2CC(=O)N(c3cccc(SC)c3)C2)c(=O)[nH]c1=O	24765560	LYKNQEYIHZUTCQ-KRWDZBQOSA-N	501.653	3.073	0	40	KGAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5F)sc4n3)CC2)c1	41077473	VVOBBPVQNPTIRP-UHFFFAOYSA-N	513.620	3.080	0	40	KGAB	
O=C1NC(=O)/C(=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(I)c2)N1	97960207	UEOZNJFNUHCZFR-AUWJEWJLSA-N	590.111	3.353	0	40	KGAB	
COc1ccc(C(=O)N[C@H](NC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(Cl)(Cl)Cl)cc1	100749028	OAQRMMADAQQUII-ZQGRQUNCSA-N	529.877	3.277	0	40	KGAB	biogenic
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222760123	RLBNADZFXPFNPS-GFCCVEGCSA-N	508.374	3.201	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	222760251	UMQCLVTZNGPDEW-FQEVSTJZSA-N	503.665	3.492	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223217197	DOJVVBSDPAOYLA-SFHVURJKSA-N	504.411	3.452	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223355179	GWCOSNNNOOLBLP-OAHLLOKOSA-N	526.442	3.472	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223392407	CYPZJWPFNILKKN-AREMUKBSSA-N	539.654	3.453	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224128132	MCYZYYBTZLRMAM-HSZRJFAPSA-N	531.675	3.336	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225161856	UGBCOZILYBJGCF-QZTJIDSGSA-N	527.062	3.424	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	225360389	BNSZUALEAHCGTD-NHCUHLMSSA-N	503.665	3.410	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225661295	YVGDLDOAZSMBQJ-XMSQKQJNSA-N	524.634	3.300	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225679473	IVCSVZPTACTBJY-NRFANRHFSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260723750	HKTCHELLXLVMFK-QGZVFWFLSA-N	540.480	3.166	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1OC	260746331	RIXSROCWDCHQFE-DWACAAAGSA-N	579.675	3.215	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260945770	QHMXYWNIROSLBH-GOSISDBHSA-N	554.507	3.413	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	260993666	QLYYSGVLCUDANF-CYFREDJKSA-N	519.664	3.192	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	261044425	YZKTZXBIHRUQCZ-RDPSFJRHSA-N	503.665	3.492	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)N1CCN(C/C=C/c2ccccc2)CC1	408586972	APKVVJAYAXFTEF-KPKJPENVSA-N	505.640	3.402	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408946015	OQBWJMSFOVHNDY-VMOHIOPYSA-N	545.013	3.096	0	40	KGAB	
CCOc1cc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)ccc1OCC(=O)OC	409058998	NXTNYWBXQHXXPG-MOSHPQCFSA-N	512.584	3.347	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1OCC	409138682	GLWKDLMCJMAYMC-XNTDXEJSSA-N	535.356	3.315	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409386426	FHXKYWCUQSUAHO-DFXXOVSGSA-N	611.676	3.240	0	40	KGAB	
CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cn3nnc4ccccc43)CCO2)C1=O	643556781	NHIHNTQWWCLPPM-LJAQVGFWSA-N	519.646	3.463	0	40	KGAB	
O=C(NCCN1CCOCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1	643583476	DCBACHJATFZFSV-UHFFFAOYSA-N	508.663	3.214	0	40	KGAB	
COc1cccc(-c2ccc3c(c2)OCCC2(CCN(CCC(C)C)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1	1548889816	KTYXMRLOPIHMHX-RSXGOPAZSA-N	571.740	3.266	0	40	KGAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074494	GKVSOZNIEFSHQW-FYYLOGMGSA-N	512.561	3.282	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1	6601725	WEZLPGHXNSTJKX-DENIHFKCSA-N	541.605	3.045	0	40	KGAB	
CC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccc(F)cc2)CC1	20084279	JSPHPBPFMBWIDN-HSZRJFAPSA-N	505.554	3.049	0	40	KGAB	
Cc1cccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nnc2SCC(=O)Nc2nccs2)c1	98049149	VNNMEIHGIULERW-UHFFFAOYSA-N	597.748	3.478	0	40	KGAB	
C[C@H](c1nc(N2CCOCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	100036362	UUDJHKMUDGONKU-GOSISDBHSA-N	546.491	3.296	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	100793531	MTPDPHNFEVQQTL-UQTDQPHJSA-N	537.638	3.399	0	40	KGAB	
Cn1c(=O)c2c(nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2Cc2ccccc2)n(C)c1=O	101340917	XLIWSDQPUPUIGS-UHFFFAOYSA-N	534.664	3.389	0	40	KGAB	
CS(=O)(=O)Cc1ccc(C(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1	103020123	GXBHUWKZVLNSJT-UHFFFAOYSA-N	536.654	3.249	0	40	KGAB	
CN(C)Cc1cccc(CN(C)C)c1[Sn](Br)(c1ccccc1)c1ccccc1	195782175	XZHRLZUZYYIUIY-UHFFFAOYSA-M	544.125	3.172	0	40	KGAB	
CCNS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)ccc1OC	222913170	ZYGVTDIFZHIBQY-UHFFFAOYSA-N	509.584	3.457	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223748463	PMRWSAKPWCOIHZ-SANMLTNESA-N	541.645	3.377	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224024316	ZMSCBZZZEXICRT-FQEVSTJZSA-N	515.676	3.500	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224495694	HAPXJOXBTYWOGZ-IBGZPJMESA-N	524.083	3.347	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224635689	JWPFYLGGADHKGL-QHCPKHFHSA-N	511.644	3.130	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224990185	FZMOPUIOIWVLJT-QZTJIDSGSA-N	571.481	3.389	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	225199905	GQCHLMIXXNCNOM-OAQYLSRUSA-N	509.628	3.195	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225511279	RAAPPMATXHMTKM-AREMUKBSSA-N	521.639	3.041	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	225603216	CTJFHPXQUSQQTC-XMMPIXPASA-N	514.047	3.492	0	40	KGAB	
CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C	253590179	RAQNTCRNSXYLAH-YTUYIEFTSA-N	638.883	3.296	0	40	KGAB	endogenous,in-man
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260999993	RPIPECIMZBQIKQ-PMACEKPBSA-N	519.664	3.110	0	40	KGAB	
CCOC(=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	408685850	LZJMGKXGDLAZST-ZKZIVCHGSA-N	502.523	3.360	0	40	KGAB	
O=C(C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N1CCN(Cc2ccccc2)CC1	408973239	XTYKHDPGZDCQCK-UHFFFAOYSA-N	506.466	3.194	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1Cl	409014368	XMELTVJDQPCTFA-DBLMTGOPSA-N	626.131	3.088	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409093845	AVKYOMFGJMXSKC-XPCGLTFESA-N	509.603	3.260	0	40	KGAB	
CC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cccc(-n3cnnc3)c2)CC(=O)N1	643556468	LHZPTUNBCDVMBY-JOCHJYFZSA-N	553.063	3.496	0	40	KGAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CCC(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N1	643572405	WOUUSZUCGGVZGV-ZXRKZBAXSA-N	665.807	3.171	0	40	KGAB	
COc1ccc(-c2coc3cc(OC(=O)[C@H](C)OC(=O)[C@H](C)OC)cc(OC(=O)[C@@H](C)OC(=O)[C@@H](C)OC)c3c2=O)cc1	725394448	HWDWFKJGFXEMLO-XWTMOSNGSA-N	600.573	3.213	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1	886007	PRHNDIIFUQLEKH-URXFXBBRSA-N	510.570	3.188	0	40	KGAB	
Cn1c([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)nc2ccccc21	1341893	CAIGVUXFVAQQOB-NGOKVRLYSA-N	567.606	3.116	0	40	KGAB	
Cc1nn(C)cc1Cn1c2c(c(=O)[nH]c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2	2784087	AFEGXHJFGLSNJA-UHFFFAOYSA-N	520.821	3.472	0	40	KGAB	
CC(C)(C)NC(=O)[C@H](c1ccc2ncccc2c1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N	6075023	YQHYFBFKVZFPKX-FQEVSTJZSA-N	506.588	3.264	0	40	KGAB	
COc1ccc(NC2=C(C(=O)NCCN3CCOCC3)C(=N)[C@@H](C(=O)Nc3ccc(Br)cc3)S2)cc1	6296400	FBAZJGOBRICQFI-QFIPXVFZSA-N	574.501	3.303	0	40	KGAB	
CC(C)CN(C(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCC1)[C@@H]1CCS(=O)(=O)C1	8684885	IPMFSNQGWOFTEH-OAQYLSRUSA-N	538.732	3.446	0	40	KGAB	
O=C(COc1ccc(Cl)cc1)NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21	12071330	NJHHDTPUPJWACF-UHFFFAOYSA-N	516.783	3.252	0	40	KGAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	12528901	WHBSDYFWQRVQNY-SFHVURJKSA-N	511.575	3.083	0	40	KGAB	
CCc1ccc(OCc2nnc(SCC(=O)N[C@H]3CCS(=O)(=O)C3)n2[C@@H](C)c2ccccc2)cc1	16044877	LYIXVBQSIXFVBN-RXVVDRJESA-N	514.673	3.424	0	40	KGAB	
CN(C)[C@H](CNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)c1ccccc1	32989059	YAWMZCKLDJDBHO-AREMUKBSSA-N	510.635	3.369	0	40	KGAB	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21	70700879	UMUAFTZLJPYUAB-ZUWWUPDZSA-N	545.979	3.246	0	40	KGAB	biogenic
CCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)C[C@@H](NC(N)=O)c3cccc(C)c3)C2=O)cc1OC	98005573	WNXNOTRKYMXDOB-VZMFNRANSA-N	526.615	3.355	0	40	KGAB	
COc1ccc(CN2C(=O)[C@H]3[C@@H](C(=O)Nc4cc(C)on4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100436287	RDEWHQOCIUJXCA-CPMLRDBWSA-N	534.613	3.120	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)CC1)C(=O)O	100773984	XNDZYQFGEBMYMB-GFEQUFNTSA-N	501.690	3.171	0	40	KGAB	
O=C(CSC1=Nc2ccccc2C2=N[C@H](CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12)N1CCN(c2ccccc2)CC1	101385817	VSGCDFNWDCQFAN-GDLZYMKVSA-N	621.767	3.466	0	40	KGAB	
CC(C)(C)N1C(=O)[C@H]2[C@@H](C1=O)[C@H]([C@H](O)c1ccc(Cl)cc1)N[C@@]21C(=O)Nc2ccc(Br)cc21	101387882	VQFXXHCTMPIDQT-QRYDCHBUSA-N	532.822	3.355	0	40	KGAB	
CC(C)(C)OC(=O)CN(CC[C@](C)(NC(=O)OC(C)(C)C)C(=O)O)CC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)O	101781280	AWLJFTJNUPJKTQ-WMPKNSHKSA-N	561.673	3.146	0	40	KGAB	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](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	105560081	QWPXBEHQFHACTK-RZKXNLMUSA-N	565.063	3.117	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	222403912	RWIIIBJTISDAGK-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222613938	AIEJSNALRLQZQQ-GOSISDBHSA-N	531.581	3.332	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@H](C)C(=O)NCc2ccccn2)cc1	222965735	WBJSFTGRTGXTDO-OAQYLSRUSA-N	550.681	3.197	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223131470	YGDKLYHEHOFDIN-LJQANCHMSA-N	504.411	3.452	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223579303	HVFWTLIXZAZISJ-JOCHJYFZSA-N	519.664	3.194	0	40	KGAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224074262	YHRMFLGTGGWVQF-INIZCTEOSA-N	500.448	3.355	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224107538	XTZASHHXUUHKHR-QGZVFWFLSA-N	582.517	3.318	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)s1	224817394	JQORWDNDRSJYBZ-UHFFFAOYSA-N	505.043	3.274	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224921139	LJDBHTQKPYYOJM-DEOSSOPVSA-N	519.664	3.049	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224921468	PJRCWSCKZJGTGD-QHCPKHFHSA-N	549.690	3.058	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225116966	BJDKHYZKNFDOMX-WOJBJXKFSA-N	506.644	3.079	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	225190633	KJIGRFFNVKKMHC-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1	225578415	YDDKIFKTIYZERO-UHFFFAOYSA-N	523.677	3.082	0	40	KGAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1)Nc1cccc(C(F)(F)F)c1	408574125	CISPHBKSOXNMID-HRAATJIYSA-N	505.493	3.371	0	40	KGAB	
Cc1c(Br)ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)c1C	408651323	DEHTVRAYXFSVNE-HNNXBMFYSA-N	522.783	3.395	0	40	KGAB	
O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	408680576	NRLHSNIUORNSDM-UHFFFAOYSA-N	515.588	3.425	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409097824	NPNHDRAOKDSMDG-XOYGFPHKSA-N	512.031	3.471	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409108020	UYVZGMIULZUIAY-ZDGAQAAHSA-N	522.671	3.076	0	40	KGAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCc1ccccn1	409182710	OAHJWUSDBFOXMA-UHFFFAOYSA-N	507.353	3.198	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1cccc(OC)c1	409192869	GNRKTOPIZBYHKG-HOGKFDNTSA-N	582.476	3.306	0	40	KGAB	
O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1ccccn1)CC2=O)NCCN1CCCC1	958317887	WRKHXXPYIUHTRX-UIOOFZCWSA-N	531.701	3.099	0	40	KGAB	
COc1ccc(OC)c(NC(=O)CN2CC[C@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)c1	2037879207	FMHVSRPREAOXFN-BOSLPAGOSA-N	604.748	3.323	0	40	KGAB	
CCN(CC)CCCNC(=S)N(CCCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O	6193057	KUHRZEGSOMOMBU-UHFFFAOYSA-N	501.741	3.276	0	40	KGAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(I)c1OC	8451824	ZBHBZUCXOKTPCL-CXUHLZMHSA-N	521.311	3.148	0	40	KGAB	
O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21)Nc1ccc(Br)cc1	9319198	ZXRGPEPAPCLVSO-HZPDHXFCSA-N	507.142	3.144	0	40	KGAB	
Cc1cc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CCC(=O)NC4CCCCC4)C(=O)N23)n[nH]1	9529521	OHTNYCVNGUTPNB-LJQANCHMSA-N	507.620	3.278	0	40	KGAB	
O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	12312200	BQIPULFYIQDESR-UHFFFAOYSA-N	508.552	3.127	0	40	KGAB	
COCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12	16033101	UDVYPIVONXPYJD-BFLUCZKCSA-N	502.615	3.321	0	40	KGAB	biogenic
CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccccc2)CC1	20081029	SLKGTKNZRLQISL-DEOSSOPVSA-N	501.591	3.300	0	40	KGAB	
COc1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)cc1S(=O)(=O)N1CCCCC1	20486590	PGGSVYJEDCRLBL-UHFFFAOYSA-N	521.661	3.048	0	40	KGAB	
COc1ccc(N(CCCC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(C)(=O)=O)cc1Cl	60060821	ZEIVNCYMOGTCGV-UHFFFAOYSA-N	548.083	3.229	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cccc(Br)c3)S(=O)(=O)c3ccccc3)CC2)cc1	100073545	GOURNPQAIQXNLW-UHFFFAOYSA-N	592.537	3.486	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@H](C)C(=O)NC2CCCCC2)cc1	100276745	XAUIMBSPGHHAOW-LJQANCHMSA-N	536.633	3.232	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	100745921	OPOQCRIBASWRHU-PNDZLGSGSA-N	542.997	3.198	0	40	KGAB	
O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)NCc1ccc(F)c(Cl)c1	101354049	DBSQSDFVPDKCDB-UHFFFAOYSA-N	526.952	3.077	0	40	KGAB	
CCN(C(=O)COC(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	103134063	MKNAXQNLKCBNRY-IBGZPJMESA-N	536.075	3.409	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC)S(C)(=O)=O	222650640	QWPCTIDZQRESKR-HNNXBMFYSA-N	500.448	3.485	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223045804	OOOZVMQWJAHVCM-IBGZPJMESA-N	547.674	3.302	0	40	KGAB	
COC(=O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1	223208379	XKUGSGRFWDDRBJ-DQEYMECFSA-N	505.644	3.354	0	40	KGAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCOc1ccc(F)cc1	223859768	JISMGECHUXICKT-UHFFFAOYSA-N	504.511	3.127	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	224044359	BZEAWWISNYEIBM-NRFANRHFSA-N	503.665	3.412	0	40	KGAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	224056669	TVKUEZAJODVNAS-QFIPXVFZSA-N	553.681	3.495	0	40	KGAB	
CCOc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)cc2)S(C)(=O)=O)cc1	224260219	WONWIQFRGCHLLC-UHFFFAOYSA-N	575.709	3.111	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(C)cc1	224440013	WISOOVZNOUJUSM-UHFFFAOYSA-N	638.164	3.068	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224596002	FAOXEQCWSDUOIF-XMMPIXPASA-N	548.681	3.313	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224939635	OEDONLQEEKLIHC-IBGZPJMESA-N	519.639	3.467	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225021536	UNSVFQMXXLXIGD-KRWDZBQOSA-N	540.480	3.167	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1	408604355	LZPIOTRWKMVQEC-UHFFFAOYSA-N	547.983	3.107	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc(C(=O)OC)c1	408610297	OTKFOOFKLREJMW-UHFFFAOYSA-N	526.567	3.411	0	40	KGAB	
CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)cc1	408658337	QYOHNCSRKJTESA-HXUWFJFHSA-N	510.543	3.211	0	40	KGAB	
CN1CCCCN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O	643563431	VGQMJLGMWFZIKP-RDGATRHJSA-N	526.659	3.124	0	40	KGAB	
COc1ccc(C2(CNCC(=O)N3CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(=O)c4ccccc4F)C[C@H]3CC(C)C)CCOCC2)cc1	643586648	JIVOKAKNEPHNNC-YBAUYUGWSA-N	701.877	3.405	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2162584	WRVKQMKLHZFGRH-ZUCAMLDZSA-N	568.607	3.436	0	40	KGAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)cc2)no1	3991849	XTKJRQDVXTWXKH-UHFFFAOYSA-N	588.624	3.238	0	40	KGAB	
CO[C@@H]1OC[C@H](N(C(C)=O)C(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	4921509	LWUZIYGEVJBMDR-GYKHTSFTSA-N	517.534	3.498	0	40	KGAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1	6860597	PILQFNQOUMENQU-AVRDEDQJSA-N	525.606	3.209	0	40	KGAB	
CCN(C(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(OC)cc1)[C@@H]1CCS(=O)(=O)C1	12542887	MVSOEFZJNRPXDC-GOSISDBHSA-N	516.645	3.079	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1	12561414	ODKHVHYQIDXQQP-UHFFFAOYSA-N	500.042	3.407	0	40	KGAB	
O=C(c1ccc(N2CCCCC2=O)cc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	12853398	DSAFLTMZPTURGV-UHFFFAOYSA-N	506.422	3.113	0	40	KGAB	
CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O	13986217	NKASFRDRJDMEIB-CZILXDHESA-N	530.687	3.482	0	40	KGAB	
COc1ccc(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1S(=O)(=O)N1CCOCC1	39745273	DTZZEZBFUWZUHY-UHFFFAOYSA-N	526.030	3.359	0	40	KGAB	
COc1cc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2cc1OC	57640377	ODPZHWPGRRMDQF-NRFANRHFSA-N	508.554	3.052	0	40	KGAB	
Cc1ccc(N(C(=O)[C@@H]2N3C(=O)C[C@@H]3S(=O)(=O)C2(C)C)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1	70707701	FHUWNMHGDNWYME-GSDHBNRESA-N	553.681	3.358	0	40	KGAB	biogenic
COc1c(O)cc([C@@H]2Oc3c(c(O)cc(O)c3[C@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)cc4)[C@@H]3O)C[C@H]2O)cc1O	95803335	JPFCOVZKLAXXOE-VLEWNFEKSA-N	592.553	3.298	0	40	KGAB	
O=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)s1)Nc1ccc(F)cc1	97961343	QKOZPDHYLCBKLE-UHFFFAOYSA-N	521.621	3.445	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(F)c(Cl)c1	100294157	QZRBPTVZSVRKAP-NMLLAVDLSA-N	552.024	3.376	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	100383014	UCBQSISUDQFKQU-DEOSSOPVSA-N	538.630	3.310	0	40	KGAB	
O=C(CSC1=Nc2ccccc2C2=N[C@H](CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12)NCc1ccco1	101385739	CLBLUMGDQCCFGK-XMMPIXPASA-N	556.648	3.027	0	40	KGAB	
CCN(CC(=O)Nc1cc(C(F)(F)F)ccc1OCCOC)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C	103014166	QAJVZIAHYVYXBF-UHFFFAOYSA-N	587.617	3.161	0	40	KGAB	
CCOC(=O)c1c(C)n(C)c2ccc(OC[C@@H](O)CN3CCN(C[C@H](O)COc4ccc5c(c4)c(C(=O)OCC)c(C)n5C)CC3)cc12	150469842	JIWWQOBAPAZGSJ-UIOOFZCWSA-N	664.800	3.437	0	40	KGAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1	223100467	ZDIPLBNWSMOWFX-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223112010	URIRFTGZBROSLT-SFHVURJKSA-N	585.508	3.432	0	40	KGAB	
COc1ccc(-c2nnc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCN(C)CC4)c3)s2)cc1	223916137	WIMMKGNRSDOKSW-UHFFFAOYSA-N	508.025	3.056	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1	224068427	QNBCDCZWVAAOFZ-FQEVSTJZSA-N	501.649	3.100	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225249686	PRSOHIUMRNBECT-QGZVFWFLSA-N	568.490	3.277	0	40	KGAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225340607	UUPLMFKBPKWDDV-XMMPIXPASA-N	559.685	3.446	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	225376143	LXOUACUAWGFKBP-XMMPIXPASA-N	503.665	3.357	0	40	KGAB	
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@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C	257132613	ZDZOTLJHXYCWBA-IBKBJCKJSA-N	807.890	3.260	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(OC)c(OC)c4)c(=O)n32)cc1OCC	408935850	OHYFXIQVDIFHIK-HIFDDZRDSA-N	650.491	3.437	0	40	KGAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCC[C@@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1	585286849	JPVOKHWMKBTRGQ-GDLZYMKVSA-N	608.157	3.288	0	40	KGAB	
COc1cc(OC(=O)[C@H](C)OC(=O)[C@H](C)OC)c2c(=O)c(-c3ccc(OC(=O)[C@H](C)OC(=O)[C@H](C)OC)cc3)coc2c1	2061000582	HGNWXDRITKGWDA-XSLAGTTESA-N	600.573	3.213	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1	632809	JLORHVZDKQOHHA-LJJBLSSYSA-N	518.522	3.360	0	40	KGAB	
CCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2CC)c1	6088617	OSDNAPNFSHNQAU-UHFFFAOYSA-N	502.622	3.416	0	40	KGAB	
O=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)s1)Nc1ccccc1	9364943	QTWAVNBREPXKRE-UHFFFAOYSA-N	503.631	3.306	0	40	KGAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1	12477727	PSJBXHQZVRNQDN-UKILVPOCSA-N	520.634	3.321	0	40	KGAB	
CCCCN(C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O	12906646	PHBUPYUVNFNGRJ-GOSISDBHSA-N	504.031	3.258	0	40	KGAB	
Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2cc1C	19824398	XNHXYSWSHANXKD-UHFFFAOYSA-N	522.671	3.473	0	40	KGAB	
C[C@@H](NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)c1cccc(Br)c1	22250484	CUMGHZQCYXVTTC-CQSZACIVSA-N	517.829	3.380	0	40	KGAB	
Cc1cc(Cl)ccc1OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	22914738	QOIWETXTULDBRB-QFIPXVFZSA-N	508.018	3.455	0	40	KGAB	
Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1	59607495	ZCHQJOLQZUVGHV-LJAQVGFWSA-N	553.707	3.366	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	59837431	GEKKAJLRIVHNNR-UHFFFAOYSA-N	550.102	3.140	0	40	KGAB	
CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)n(CCOC)c12	60135529	BSLRJZYKYMAXSH-BVKCHYSWSA-N	533.672	3.287	0	40	KGAB	
C[C@@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21	72332050	VCZHLSCEJWAARA-IBGZPJMESA-N	516.598	3.106	0	40	KGAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)n2-c2ccc(F)cc2)cc1	97957484	OEYKIXDMHDAWJO-UHFFFAOYSA-N	527.607	3.165	0	40	KGAB	
Cc1ccccc1CCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@H](C(=O)NC[C@@H]1CCCO1)c1cccs1	100378006	OAEDHCDXJBYRDL-CUNXSJBXSA-N	581.716	3.309	0	40	KGAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5cccc(F)c5)c4n3)CC2)cc1)N1CCCCCC1	100471707	JHKDYBXFRRFBRK-UHFFFAOYSA-N	629.740	3.247	0	40	KGAB	
CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3ccc(S(=O)(=O)NC)cc3)c3ccccc3C2=O)cc1	101995564	HYSPIFKQVHLVTL-KQWNVCNZSA-N	505.552	3.411	0	40	KGAB	
O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)Nc1ccc(F)c(Cl)c1	103003214	SJXXPXCAKXMLAC-UHFFFAOYSA-N	525.908	3.492	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Br)OCO4)c(=O)n2[C@@H]1c1ccccc1OC	105516241	DTGYMMQCZYDCFD-BJJGPXNVSA-N	557.422	3.298	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	197820151	PSWNWYIGQNCUNJ-XOYGFPHKSA-N	508.596	3.133	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222519688	XGAIQMZMCGNKRJ-WMZHIEFXSA-N	549.690	3.201	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223056302	RRNQTXHGPBWVRA-DLBZAZTESA-N	524.039	3.167	0	40	KGAB	
O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)c1	223159679	KFSMKPFAPRFPBG-GOTSBHOMSA-N	522.583	3.043	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223300359	SNPYDQFOKUANAP-IBGZPJMESA-N	504.411	3.452	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223392136	SGOCLEFOKBIWSO-HXUWFJFHSA-N	516.447	3.321	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223487831	QQHWCLFHCQAKLN-NRFANRHFSA-N	503.665	3.412	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223882505	FWHPDBLOBGDQKY-LJQANCHMSA-N	507.628	3.324	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2cccc(Cl)c2)cc1	224205886	SAJLFZUEDSMJLZ-UHFFFAOYSA-N	566.101	3.289	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	225399671	FFZIDUZHBGULKE-XMMPIXPASA-N	503.665	3.412	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	225415847	BGFWQBHJLZJRMC-GOSISDBHSA-N	501.555	3.323	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225666675	PDOGYYJDIDAGDL-SFHVURJKSA-N	510.056	3.304	0	40	KGAB	
CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@@]23C=C[C@@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@H]3C5	253505411	VEAPZCOXUZHTML-YYWJPABWSA-N	524.658	3.010	0	40	KGAB	biogenic,in-vitro
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)c1	408621160	OJTTVKBQOAISMD-UHFFFAOYSA-N	571.652	3.098	0	40	KGAB	
COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc(C(=O)OC)c1	408681611	YPPVXOQRHDOZGE-UHFFFAOYSA-N	508.980	3.094	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC(=O)O)c(OC)c4)c(=O)n32)cc1OCC	408943906	ZNUWJBSXVVBRQF-ZYDFGXJWSA-N	647.500	3.050	0	40	KGAB	
O=C(CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O)Nc1ccc(N2CCOCC2)cc1	408962552	TVNUZOWGJMFEIM-ONUIUJJFSA-N	589.674	3.012	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@@H]1c1cc(OCC)c(OC)cc1Br	409165361	XCYFLMDKDFPITP-UNRSNATKSA-N	700.608	3.206	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409166666	DXQUCKADRYTJRO-CCLVUABDSA-N	614.724	3.393	0	40	KGAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)ccc1OCCCN1CCCCCC1=O	585281792	RPMADDFHNQHIPD-YTMVLYRLSA-N	530.637	3.383	0	40	KGAB	
COc1cc([C@@H](CC(=O)NC[C@H](c2ccc(OC)c(OC)c2)N(C)C)c2oc(C)cc(=O)c2O)ccc1O	604404251	AFYDWHVNIWXKQI-WOJBJXKFSA-N	526.586	3.326	0	40	KGAB	biogenic
Cc1csc(CCCNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N3CCC[C@@H]3COc3ccccc3C(=O)N2)n1	643566734	XVKNLQOVQQSVPV-UIUQJESISA-N	642.782	3.281	0	40	KGAB	
CN1C(=O)C2(CC2)NC(=O)CC[C@@H](C(=O)NCCCc2ccccc2)NC(=O)c2ccccc2OC[C@@H]1Cc1ccccc1	643569713	BFULILKJLWQFQH-YTMVLYRLSA-N	596.728	3.425	0	40	KGAB	
O=C1CN(Cc2ccccc2)C(=O)CC[C@@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)NC(=O)c2ccccc2OCCN1	643569778	DDDKGVMWQJUHKM-LJAQVGFWSA-N	630.717	3.106	0	40	KGAB	
COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CCn2nc(C)nc2C)Cc2cc(F)ccc21	643572927	PTHHBNHUSVRTJT-UHFFFAOYSA-N	516.662	3.184	0	40	KGAB	
CC1=C(C(=O)OC(C)C)[C@H](c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)NC(=O)N1	728059	NBLHYILDNCKWBZ-DEOSSOPVSA-N	523.615	3.369	0	40	KGAB	
Cc1c(Nc2nc3nonc3nc2Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C	837543	UUFZGULSKFUDMC-UHFFFAOYSA-N	524.545	3.096	0	40	KGAB	
Cc1c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12	2121914	YKOMHAPUJQSANY-FQEVSTJZSA-N	509.490	3.214	0	40	KGAB	biogenic
CCCCNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O	2967025	CDOLXVHYGBPRLP-FQEVSTJZSA-N	502.600	3.283	0	40	KGAB	
O=C(COC(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)NCc1ccc2c(c1)OCO2	3256880	ZCLVEHFRNVGYDC-UHFFFAOYSA-N	547.383	3.452	0	40	KGAB	
O=C(COC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2	3272416	CCIQQBLCPCVMLZ-HSZRJFAPSA-N	522.579	3.318	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CCCN3CCOCC3)[C@H](C(=O)NC3CCCCC3)c3cccs3)n2)cc1	7060445	KIWRDHBUVRBHAZ-MHZLTWQESA-N	581.743	3.151	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)cc1	7060759	AGUIYLIWDLPVFW-AJTFRIOCSA-N	590.662	3.204	0	40	KGAB	
CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1	11758016	COEQMDBQFIKYQG-UHFFFAOYSA-N	546.531	3.383	0	40	KGAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCc1ccccc1)c1ccc(C)o1	12472885	PSUWIFYXDKWNSP-QFIPXVFZSA-N	519.583	3.439	0	40	KGAB	
COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1	12492704	DEJZMZSQTVUMEF-UHFFFAOYSA-N	529.659	3.120	0	40	KGAB	
COC(=O)C1=Cc2cc(OC)c(OC)c(OC)c2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC	17176699	IMZGATWONIEBEF-PZJWPPBQSA-N	502.516	3.229	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)CC)N3CCN(C(=O)c4ccco4)CC3)cc2c1	20080413	ZCZSGTUPCRWMKI-HSZRJFAPSA-N	519.606	3.199	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59851762	YZBMVOWRMDCMPC-UHFFFAOYSA-N	557.694	3.035	0	40	KGAB	
CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1	67870835	QTWMEJZKFJLTDZ-NCDPBEIOSA-N	503.647	3.002	0	40	KGAB	biogenic,in-vitro
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	97981163	LNJYPISXRWICKB-MTGKDYNDSA-N	548.539	3.367	0	40	KGAB	
Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	97982895	DEXQYKBFSRFTTM-UHFFFAOYSA-N	618.709	3.045	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccco2)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1N	100324122	MOWVYGWCHICCGU-NRFANRHFSA-N	525.537	3.396	0	40	KGAB	
CCOc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)ccc1O	100336227	WBTISXKLEMDOOP-CHJDUVSTSA-N	587.633	3.330	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)ccc2N2CCCCC2)cc1	103050209	BYDHALZDBGGBBG-SQYFKVNDSA-N	564.664	3.232	0	40	KGAB	
Cn1c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)nnc1-c1ccccc1F	103063821	HUFWWZHGUGXRNY-UHFFFAOYSA-N	526.015	3.026	0	40	KGAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](C)n4nc(C(F)(F)F)c(Br)c4C)[C@H]3SC2)s1	150393493	RLXSGQJICSGHDE-VRSPKCAYSA-N	627.490	3.225	0	40	KGAB	
O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	198272852	USYTZHKZSIPLER-UHFFFAOYSA-N	636.590	3.020	0	40	KGAB	
Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21	222760468	YGWTZPYIOWHLEH-MUUNZHRXSA-N	565.692	3.461	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](Cc2ccccc2)C(=O)NCc2cccnc2)cc1	223223658	QNUYNBRMSFKRGP-MGBGTMOVSA-N	658.777	3.446	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223725460	HEOXSBQYBSRYIN-QFIPXVFZSA-N	503.665	3.493	0	40	KGAB	
Cc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	223812955	DUYISVYICCAKFI-HXUWFJFHSA-N	511.644	3.396	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223813599	NPLQRXPKNLNPQY-NRFANRHFSA-N	507.628	3.324	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225245045	KIXKBGBSRUGJKQ-QFIPXVFZSA-N	527.062	3.426	0	40	KGAB	
Cc1c(NC(=O)[C@H](C)OC(=O)[C@H]2CS[C@]3(c4ccc(F)cc4)CCC(=O)N23)c(=O)n(-c2ccccc2)n1C	230032138	UAGUUJAZAFUUQH-XADOIVSYSA-N	538.601	3.085	0	40	KGAB	
Cc1nc(CC(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)cs1	257245612	IQHNPTVLRSXPRE-RUZDIDTESA-N	505.084	3.499	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	261108893	XIBWVGUUZGCWTJ-MOPGFXCFSA-N	507.628	3.241	0	40	KGAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3OC)CC2)CC1	408559402	LYYPNEYJYPTOQB-UHFFFAOYSA-N	522.067	3.497	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408725882	LQSOLXSEJYTLJT-FVECTHPASA-N	580.400	3.013	0	40	KGAB	
COc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccc(C)cc2)cc1	409026349	MKIMKWJCGRDYOC-UHFFFAOYSA-N	537.638	3.272	0	40	KGAB	
COC(=O)C(=Cc1cc(I)c(OCC(=O)Nc2ccccc2)c(OC)c1)C(=O)OC	409055009	HPMPWXAALABFEV-UHFFFAOYSA-N	525.295	3.047	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2)cc1	409270219	DHRARVUVHMVMDJ-UHFFFAOYSA-N	529.640	3.314	0	40	KGAB	
Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1	409356347	MNLQRXMEBXXWDN-UHFFFAOYSA-N	501.996	3.251	0	40	KGAB	
COC(C)(C)[C@H](CC[C@]1(C)[C@H](O)[C@H](O)C[C@]2(C)/C(=C3\CC[C@@H]4O[C@H](C(C)(C)O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@@H]5NC(C)=O)CC[C@@]4(C)C3)CC[C@H]21)OC(C)=O	1772591680	LDFQAHKOQAMTNF-JVOMPJCOSA-N	767.998	3.445	0	40	KGAB	
CCCCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(C)cc3)c2=O)=C(C(=O)OCC)[C@@H]1c1ccc(C)cc1	2224649	BPOULWUZOCBDGV-IYTCMIDZSA-N	532.662	3.337	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	3383581	HLOLIZCHKNRYOM-UHFFFAOYSA-N	511.625	3.475	0	40	KGAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1	7059912	ZJASRKUIOAKXQK-XMMPIXPASA-N	559.604	3.266	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	8451497	RXSZDBYLTFHLIR-NWJPQEHXSA-N	559.644	3.390	0	40	KGAB	
COc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(F)cc2)cc1	8918821	IDMVMSOZJXZPAU-UHFFFAOYSA-N	502.564	3.406	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(NS(C)(=O)=O)c3)cc2)c1	10357567	NPOIVWUSQTYYNR-UHFFFAOYSA-N	519.601	3.437	0	40	KGAB	
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc3nccs3)cc1)C2=O	12520841	UJEJDKPBVLHCLC-RCDICMHDSA-N	505.622	3.019	0	40	KGAB	
Cc1ccc(C)c(N(C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC2CCCC2)c1	12709614	IGWBVVDVDWVXTO-JGEXTMCWSA-N	527.643	3.200	0	40	KGAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1	12714720	KWXLTPACUTWKTM-NRFANRHFSA-N	511.604	3.177	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1OC	12716767	VHKKORWEDICCFE-JOCHJYFZSA-N	523.615	3.288	0	40	KGAB	
COc1ccc(CN2CCN([C@@H](c3cc4ccc(OC)cc4[nH]c3=O)c3nnnn3Cc3ccccc3)CC2)cc1	22867607	WBILBNQCZMBBGV-LJAQVGFWSA-N	551.651	3.487	0	40	KGAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1	59838758	WCTKRKAZUKOFKJ-UHFFFAOYSA-N	570.133	3.240	0	40	KGAB	
CCCCCCn1c(S[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)nc2ccccc21	70712100	YDYVPGKSISKRBH-SDVOOXDOSA-N	563.673	3.365	0	40	KGAB	biogenic
CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)cc4OC)N[C@@](CCSC)(C(=O)OC)[C@@H]3C2=O)cc1	96901308	FHLHEYADKGFOLS-QSGNWFJVSA-N	528.627	3.218	0	40	KGAB	
O=C(Oc1coc(CSc2nnc(NC(=O)c3cccs3)s2)cc1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	97990901	YWHPKPYQJMLRAC-UHFFFAOYSA-N	620.712	3.338	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	100337568	YJGOUCXFZWWBBH-MMTVBGGISA-N	545.571	3.411	0	40	KGAB	
O=C(CSc1nnc(CN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1)NCCCN1CCOCC1	100832054	IMLCEKUZJARBMQ-UHFFFAOYSA-N	570.675	3.147	0	40	KGAB	
CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=Cc4ccccc4N2[C@H]3C(=O)n2nnc3ccccc32)cc1	100869028	XPHRLBUFNSRYCN-ASDGIDEWSA-N	503.518	3.364	0	40	KGAB	
NC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)CC1	102885945	LWGGSTBEVLURER-UHFFFAOYSA-N	544.033	3.081	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1C(=O)N1CCCCCC1	139685308	RUVPCWFYIFEEIU-UHFFFAOYSA-N	559.670	3.411	0	40	KGAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O	216124416	UQSJMUBVIZZSMI-QFIPXVFZSA-N	531.660	3.386	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(=O)(=O)N(C)C)c1	222660503	LYPIWUHTNLDCNP-NRFANRHFSA-N	502.681	3.248	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223005087	YPMXUMBTABYJEM-GOSISDBHSA-N	524.481	3.385	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223151114	WYDFYBQMUQPCKG-NRFANRHFSA-N	503.665	3.492	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224199296	ZLCKAAUEOUDXHZ-FQEVSTJZSA-N	524.481	3.467	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224654170	ANJRFLTZZWTORD-INIZCTEOSA-N	528.444	3.296	0	40	KGAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N([C@H](C(=O)O)C(C)C)C(=O)[C@@H]54)[C@@H]23)cc1OC	248237482	NAMMCIQHOMZPSQ-FOPGVMKVSA-N	544.651	3.036	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	261010301	UBARCSMOAMWMOL-SFTDATJTSA-N	503.665	3.410	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261019320	VWUBNIHMQMTGTK-REWPJTCUSA-N	531.675	3.254	0	40	KGAB	
O=C(O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O	408594648	UPDALTBQVZVPKN-VIZOYTHASA-N	648.147	3.150	0	40	KGAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	408623570	RZRJWXIGTQCTAI-UHFFFAOYSA-N	601.678	3.321	0	40	KGAB	
COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)cc1	408658923	RYQXKGBENZOQKT-MRXNPFEDSA-N	503.349	3.387	0	40	KGAB	
Cc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)cc2Cl)CC1=O	408664522	ZTSVULSLMWNEQL-ZDUSSCGKSA-N	508.756	3.086	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409096310	DEABDOBWMIBTHU-XSZPGNIMSA-N	505.640	3.429	0	40	KGAB	
CCOC(=O)COc1c(Cl)cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1Cl	409105155	GWTJAXTUYQURDL-UHFFFAOYSA-N	603.506	3.060	0	40	KGAB	
COC(=O)COc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1I	409210952	LWJBUPWITFEUSX-LZYBPNLTSA-N	679.180	3.118	0	40	KGAB	
CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)C3CCN(C(C)=O)CC3)CCO2)C1=O	643556290	KREBCXMUBCISTH-GDLZYMKVSA-N	513.679	3.277	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2cccc(CN3CCOCC3)c2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643585034	NRGBTSLDRJOHJP-LQJZCPKCSA-N	669.823	3.072	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccncc3)n2)o1	904071	RPCRZNCBHNIKSF-WNCULLNHSA-N	552.595	3.254	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@@H]1c1ccc(O)cc1	6488603	RQPBBAKURGUGNY-VOMPUTFMSA-N	546.386	3.109	0	40	KGAB	
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)c1	12473262	PIIUPFXPUJKINC-XMSQKQJNSA-N	525.606	3.263	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)c1	12624560	GBQFWNDWDRNLBD-QFIPXVFZSA-N	524.039	3.307	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)[C@H]2COc3ccccc3O2)cc1	20097625	JGXJTZWUDVYVIO-IZLXSDGUSA-N	537.657	3.186	0	40	KGAB	
Cc1cccc(C)c1OCCOC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	22608922	DWKGWPCZMKCLIP-RUZDIDTESA-N	531.653	3.127	0	40	KGAB	
COc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)ccc1O	38145801	PBFVSIMQDGEZIA-MUAVYFROSA-N	557.607	3.418	0	40	KGAB	
CCOC(=O)CN1C(=O)[C@@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)c2ccccc21	100158928	DNDREFAXGFZAGV-HVSOMOSWSA-N	544.007	3.465	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	100304480	PLHZSRCUEFQWMX-ASZHOJRSSA-N	556.596	3.379	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2cc(F)ccc21	100876474	ZTVKMONDCKONGU-BZZOAKBMSA-N	505.593	3.177	0	40	KGAB	
COc1ccc([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](C(=O)O)C(C)C)C(=O)[C@H]23)cc1OC	100922144	NAMMCIQHOMZPSQ-IEQRODPMSA-N	544.651	3.036	0	40	KGAB	
CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1	103060523	YBTYIGMSZDSOEE-UHFFFAOYSA-N	537.660	3.133	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H]([C@H](O)c4ccc(Cl)cc4)N[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1OC	103515624	WTUMFIBVVMVIOG-CCVAMQPPSA-N	562.022	3.054	0	40	KGAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	222579100	AGMAVXHYZBKLJM-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	222694634	YHSVPGGODKDVLJ-IBGZPJMESA-N	501.649	3.296	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)s1	223237750	NYYCNMKLZFDAMD-UHFFFAOYSA-N	510.594	3.085	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223275730	UUGSVEMVTDUWAE-IBGZPJMESA-N	526.442	3.472	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223804598	UIYPOARCWYHNGD-FQEVSTJZSA-N	513.660	3.440	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225052921	TUHCSZXYRPUMEU-QHCPKHFHSA-N	511.644	3.396	0	40	KGAB	
COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl	260752759	DHDNOSGDXOXEPY-GOSISDBHSA-N	524.083	3.489	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260893604	MDJJXBUCUBWQEW-OAQYLSRUSA-N	503.665	3.268	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260899185	NPYKEBDXNXKQKM-GOSISDBHSA-N	510.056	3.304	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3C)OCO4)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408907069	LMJOMTQMHMTDIR-LYRGBEMXSA-N	536.606	3.243	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2=O)=N1	409171677	DWMDSNYKQSRPCA-NXYYLBPMSA-N	658.777	3.409	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1Cl	409325344	XYJLZNRGVBCVKH-UHFFFAOYSA-N	500.042	3.309	0	40	KGAB	
CCOC(=O)COc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC	409379802	ZQFCUMYEVJJHOS-ZDLGFXPLSA-N	541.420	3.448	0	40	KGAB	
CCn1cc(Cl)c(C(=O)N2CCC3(CCCCNC(=O)c4ccccc4OC[C@@H](C)NC3=O)CC2)n1	643560801	JFBWTGSCTWXXKQ-GOSISDBHSA-N	516.042	3.276	0	40	KGAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C2CC2)cc1	1333417	KZSPTWPAELSXPF-UHFFFAOYSA-N	513.641	3.299	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)c2ccc(OCC(=O)Nc3ccccn3)cc2)cc1)Nc1ccccn1	3223840	HFHFPAOCEZGTDO-UHFFFAOYSA-N	518.551	3.344	0	40	KGAB	
Cc1cc(C(=O)NC[C@@H]2OC[C@@]3(C)[C@H]4CC[C@@H](O)[C@@H](CC(=O)N5CCCCC5)[C@]4(C)CC[C@H]3O2)no1	4236938	YFGLUPIJARSGCL-QRATXISDSA-N	503.640	3.050	0	40	KGAB	biogenic,in-vitro
CC(C)[C@H]1NC(=O)C2=CN(Cc3ccccc3)C=C[C@H]2NC(=O)[C@@H](C(C)C)NC(=O)C2=CN(Cc3ccccc3)C=C[C@H]2NC1=O	5759309	ODMJLQYBBMHSFP-SEVDZJIVSA-N	622.770	3.078	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CCCN3CCOCC3)[C@H](C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)cc1	7060435	JCRWDIFRNKCVDB-LJAQVGFWSA-N	593.704	3.229	0	40	KGAB	
CCOc1ccc2nc(N3CCN(C(=O)[C@H]4CCCN4S(=O)(=O)c4cccs4)CC3)sc2c1	10187093	BKJMPLSRAYTSHN-GOSISDBHSA-N	506.675	3.258	0	40	KGAB	
C[C@H](C(=O)NCC1CCCCC1)N(Cc1ccc(S(N)(=O)=O)cc1)[C@H](C)C(=O)NCC1CCCCC1	13015884	VJHHUYOBJRZUTF-NHCUHLMSSA-N	520.740	3.306	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)CC1	14414149	HXSWPGYIGSYRKC-UHFFFAOYSA-N	501.649	3.412	0	40	KGAB	
Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1	20082591	XGUVNBZURVFZIC-RUZDIDTESA-N	515.618	3.214	0	40	KGAB	
Cc1cc(OC[C@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)ccc1Cl	22914752	WEONWNKIMHBWDP-OAQYLSRUSA-N	508.018	3.455	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	33397213	QPYDUWSOCROVNY-WDONWYDGSA-N	520.607	3.385	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC[C@H]1CCCO1	35363920	LZHWTBSLFVCYEU-XCBJCLFKSA-N	514.626	3.464	0	40	KGAB	
COc1cc(OC)cc([C@H](NC(=O)N[C@@H](c2cc(OC)cc(OC)c2)c2nccn2C)c2nccn2C)c1	48375355	CSGMZLVJHBRPEM-ZEQRLZLVSA-N	520.590	3.366	0	40	KGAB	
CCOC(=O)c1ccc(N2C(=O)CS[C@H]2c2ccc(OC(=O)C[C@@H]3SC(=O)NC3=O)c(OC)c2)cc1	59690543	KVXDZLKCNCSLCX-AVRDEDQJSA-N	530.580	3.298	0	40	KGAB	
O=C(c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1	97982579	HEXZTTUJRBGNGR-UHFFFAOYSA-N	589.493	3.157	0	40	KGAB	
COc1cc(CCNS(C)(=O)=O)c(S(=O)(=O)Nc2ccc(Oc3ccc4c(c3)OCO4)cc2)cc1OC	102451127	HFCTZSDOKRQUCQ-UHFFFAOYSA-N	550.611	3.117	0	40	KGAB	
Cc1ccc(NC(=O)[C@@H](C)OC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1	195530009	CMVFOZGHBJAZMH-SWXLXEMESA-N	525.067	3.464	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222533419	CMBADDDORSGJJV-FQEVSTJZSA-N	524.039	3.167	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	222797825	QSMTWPDSOFDACR-HXUWFJFHSA-N	525.627	3.417	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222992111	FPTLDZJKBUFEGF-NRFANRHFSA-N	524.481	3.385	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223166477	QCSRCPXEKJHYPC-WJOKGBTCSA-N	624.779	3.145	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223250018	JEQOBEDQQYWVSY-NDEPHWFRSA-N	549.693	3.455	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	224570246	CCPIDBQFHKJZTR-NRFANRHFSA-N	510.056	3.367	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225479440	NJPHADIXKGJPKL-CQSZACIVSA-N	516.845	3.032	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225656206	ZUGSDKZTTSNYNF-KRWDZBQOSA-N	526.055	3.065	0	40	KGAB	
O=C1NC[C@H]2O[C@H](CCOc3cc(-c4ccccc4)ccc3C(=O)N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]13)CC[C@@H]2O	253405447	SKNOYSVYXARCFM-NVYOBSPFSA-N	599.684	3.216	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3OC)Oc3ccc(C)cc32)cc1	260848692	PAPCOUUMPOLBNU-RUZDIDTESA-N	512.584	3.164	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c(OC)c1	408626050	ZFEZTNGAVAXQIS-UHFFFAOYSA-N	550.630	3.470	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2Cl)cc1	408644573	GSSZHCDTBDFVPA-UHFFFAOYSA-N	517.785	3.407	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(OC)c3OC)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409036115	KQBMCTZJQUVWDQ-WCDDXEHASA-N	722.554	3.371	0	40	KGAB	
CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN2C(=O)[C@@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)OC(C)(C)O1	524730336	FWOFPDVSMXKYOC-ATCMCNEOSA-N	502.608	3.245	0	40	KGAB	biogenic
O=S(=O)(Nc1cccc(C2=NCCN2)c1)c1cccc2c(S(=O)(=O)Nc3cccc(C4=NCCN4)c3)cccc12	1670607	BLOVDEFOTHGANO-UHFFFAOYSA-N	574.688	3.141	0	40	KGAB	
COc1ccc(C(=O)NCCn2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1	2355668	VWIKKZNRFYCWKB-UHFFFAOYSA-N	501.568	3.438	0	40	KGAB	
COCCN(C(=O)CN1C(=O)c2ccccc2C1=O)[C@@]1(C(=O)Nc2ccccc2)CCc2ccccc2C1	3311052	MQDCCXOHIGJWKM-PMERELPUSA-N	511.578	3.324	0	40	KGAB	
Cc1c(NC(=O)c2c(NC(=O)COC(=O)C3=COCCO3)sc3c2CCCC3)c(=O)n(-c2ccccc2)n1C	3430964	WAMAKNOGIBFOTI-UHFFFAOYSA-N	552.609	3.047	0	40	KGAB	
CCOC(=O)c1ccccc1NC(=O)COC(=O)CC(C)(C)CC1=NS(=O)(=O)c2ccccc2N1	8608469	KTTAAYKJZXFXRQ-UHFFFAOYSA-N	501.561	3.364	0	40	KGAB	
C[C@@H]1C[C@@H](C)CN(C(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccco4)cc3)c(=O)c3ccccc32)C1	9616682	DOZTVVQVGCIJEA-NHCUHLMSSA-N	528.609	3.239	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2)cc1OC	12485670	IQOKSAIIHTXXLW-RLWLMLJZSA-N	521.570	3.096	0	40	KGAB	
CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COC(=O)/C=C/C(=O)OCC(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)C1	12602995	PFUCFTQFWULNLR-AQKUASNQSA-N	502.652	3.483	0	40	KGAB	
Cc1cc(C)c(C)c(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1C	12658571	ILBKYALNBNYQCZ-UHFFFAOYSA-N	507.678	3.342	0	40	KGAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1c2ccccc2NC(=O)C12CCCC2	12695054	NCLIVAZZQWCKMK-UHFFFAOYSA-N	521.014	3.084	0	40	KGAB	
O=S(=O)(NC[C@H]1CCCO1)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1	12876983	NMFVRNYQOODCKN-GOSISDBHSA-N	521.686	3.322	0	40	KGAB	
CC(C)CCNC(=O)[C@@H](c1ccncc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	13031021	GUVUAGGCLIRGTI-HHHXNRCGSA-N	514.586	3.487	0	40	KGAB	
C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O	14092850	VILBFKJXGBTTLK-AREMUKBSSA-N	506.584	3.030	0	40	KGAB	
O=C([C@@H]1COc2ccccc2O1)N1CCN([C@@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)CC1	22837745	SPDVKWCZFOOTDR-BVAGGSTKSA-N	513.550	3.095	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nc3cc(S(=O)(=O)CC)ccc3o2)c1	25424954	BFNYAFQRSKXUOP-UHFFFAOYSA-N	511.647	3.383	0	40	KGAB	
COC(=O)c1ccccc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccc(F)cc4)sc3n2)CC1	41085854	YABWNRCZFPQSOC-UHFFFAOYSA-N	522.562	3.093	0	40	KGAB	
O=C(Cc1ccccc1)N[C@@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	43751618	SCCKZWQXJMVFBP-YRNRMSPPSA-N	513.878	3.197	0	40	KGAB	
O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21	71788158	XRZYEHJQJDKNHB-KRCBVYEFSA-N	628.726	3.458	0	40	KGAB	
O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1	77303542	WGEBLJONXRHDSS-MOWXUVRXSA-N	652.994	3.219	0	40	KGAB	in-vitro
CCN(C(=O)CSC1=N/C(=C\c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)[C@@H]1CCS(=O)(=O)C1	97979151	KZVULCJEXFSJJZ-BKAYVGFPSA-N	539.582	3.394	0	40	KGAB	
CC(=O)OC[C@H]1O[C@H](Oc2c(Br)cc(Br)c3cccnc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	98000245	FNOOSGJEDZPNAA-LDBVRRDLSA-N	633.242	3.222	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	100189738	XSIOUKRUNKSURP-VVNKCDPRSA-N	536.606	3.324	0	40	KGAB	
Cc1ccc([C@H](C(=O)NCc2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C(=O)c2snc(C(N)=O)c2N)o1	100324714	IXHOPWPKOQWWCI-HSZRJFAPSA-N	565.583	3.294	0	40	KGAB	
CC(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	100775189	AKWJIVCEZQZNOA-LNRXMEIDSA-N	503.640	3.270	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1	103066770	IZVXPBFMUUVCFK-UHFFFAOYSA-N	578.496	3.214	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)c1ccccc1NS(=O)(=O)c1cccs1	103077589	SLFZURGFPOQRNP-MRXNPFEDSA-N	551.668	3.292	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	110120565	FRPWUVXTLHYAGU-UTWPHBJQSA-N	536.606	3.323	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1	113490914	CWDCTYMEOLDQHB-UHFFFAOYSA-N	560.673	3.092	0	40	KGAB	
O=C(Nc1ccc(Cl)cc1)Nc1nnc2[nH]c(=O)c(C3(c4nn5c(NC(=O)Nc6ccc(Cl)cc6)nnc5[nH]c4=O)Cc4ccccc4C3=O)nn12	150640964	YELFJBZHKOXIBB-UHFFFAOYSA-N	739.500	3.259	0	40	KGAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)Oc2ccccc21	215899433	SOOOYANAGAQNBK-OAQYLSRUSA-N	522.004	3.307	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCSCc1c(F)cccc1Cl	223198331	FFYAQZQPWXURAH-UHFFFAOYSA-N	531.071	3.491	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCC2)cc1	224065573	KREQWXQAHVPXLJ-QFIPXVFZSA-N	544.718	3.401	0	40	KGAB	
CCOc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	224212145	JFTZSOGWPNQEPG-UHFFFAOYSA-N	596.127	3.380	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224479840	NAJANAADDPMVQC-NRFANRHFSA-N	561.701	3.202	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(OC)c(OC)c3)Oc3ccc(C)cc32)cc1	224517506	VTZRCXRQGMTHHB-VWLOTQADSA-N	512.584	3.294	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224654596	VLCFBHXGOFBSBF-HSZRJFAPSA-N	531.675	3.459	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225580227	XEJSFADFPBNROI-AREMUKBSSA-N	523.655	3.156	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	225699373	NUFKKGIUYBZJPS-SFHVURJKSA-N	554.507	3.413	0	40	KGAB	
O=C(Nc1ccc(C(F)(F)F)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	227529957	BNGODOLDXFCXNM-JOCHJYFZSA-N	553.584	3.408	0	40	KGAB	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccccc3)c3sc(=O)n(-c4ccccc4)c3S[C@H]12	245238472	QCZWUQBVWMEHDX-GQSCFXBNSA-N	518.616	3.457	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(OC)c1	260929337	KGYLMHUEVQWQCK-GOSISDBHSA-N	584.533	3.422	0	40	KGAB	
COc1ccccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O	408682759	LOFCJZONRHVWBU-CWZLYDKRSA-N	510.546	3.458	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1C(=O)N1CCCCC1	408693559	ZZJZJNTXMZYAMF-SFHVURJKSA-N	501.605	3.031	0	40	KGAB	
CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	409027823	SNWROYNTRFLQMG-UHFFFAOYSA-N	507.612	3.340	0	40	KGAB	
COCCNC(=O)Cn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c2cc(Br)ccc21	409149089	XDQPLTVKTQDLQL-ODLFYWEKSA-N	513.417	3.429	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409271552	JYTWIRUPRCXRBP-MLJBDGAYSA-N	535.622	3.356	0	40	KGAB	
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[C@](C)(c3cc[nH]n3)C2)c1	643585161	RFUMAOOHZPRPAF-UBANHTJSSA-N	671.880	3.010	0	40	KGAB	
C/C=C(\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@@]4(OC(C)=O)CO[C@H]4C[C@H](O)[C@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C	1529054254	DBXFAPJCZABTDR-OIZXIIGPSA-N	831.912	3.388	0	40	KGAB	
COC(C)(C)[C@H](CC[C@]1(C)[C@H](O)[C@H](O)C[C@]2(C)/C(=C3\CC[C@@H]4O[C@H](C(C)(C)O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@@H]5NC(C)=O)CC[C@@]4(C)C3)CC[C@@H]21)OC(C)=O	1772591679	LDFQAHKOQAMTNF-IZBUDEDRSA-N	767.998	3.445	0	40	KGAB	
Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)CCc2cn(C)nc2C)CC1	2037884082	UYMMRYDZDYZJCA-UHFFFAOYSA-N	523.678	3.077	0	40	KGAB	
COc1cc(O[C@H](C)C(=O)O[C@H](C)C(=O)O)c2c(=O)c(-c3ccc(O[C@H](C)C(=O)O[C@@H](C)C(=O)O)cc3)coc2c1	2061000240	LWUJPBHSXAELQK-ZJIFWQFVSA-N	572.519	3.036	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	706694	SZHZTEUGEGBSJR-IYMWYRQMSA-N	589.464	3.292	0	40	KGAB	
COC(=O)CN1C(=O)N(c2ccc(Cl)cc2)[C@H](n2oc(=O)n(-c3ccc(Cl)cc3)c2=O)C1(C)C	1273988	NJMBCOWMAQKMMH-GOSISDBHSA-N	507.330	3.291	0	40	KGAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccncc2)cc1	6136614	BGNJQWUZQBRDFB-AOYPEHQESA-N	562.030	3.467	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	8424346	SZHZTEUGEGBSJR-JGZDWKDESA-N	589.464	3.292	0	40	KGAB	
COc1ccc(C(=O)Nc2cccc(OC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c2)cc1	8826770	PZKIUUUZCVWOFW-UHFFFAOYSA-N	510.568	3.496	0	40	KGAB	
CC[C@](C)(C(=O)NC1CCCC1)N(C(=O)CNC(=O)c1ccccc1)c1c(C)n(C)n(-c2ccccc2)c1=O	9720384	KSKNZJYGWFJMKI-SSEXGKCCSA-N	531.657	3.475	0	40	KGAB	
CN(CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C1=NS(=O)(=O)c2ccccc21	12568269	MQTAILKWUOGHAH-UHFFFAOYSA-N	524.593	3.279	0	40	KGAB	
Cc1cccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC2CCCC2)c1C	12709668	IDLXYLWCACLCRG-WYLSIVMYSA-N	527.643	3.200	0	40	KGAB	
CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)ccc1OC	13677429	GVFBNDPAGLKKKA-UHFFFAOYSA-N	503.602	3.273	0	40	KGAB	
CCOC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1	22227889	CYIBZCWWZJDQEV-UHFFFAOYSA-N	509.650	3.387	0	40	KGAB	
Cc1ccc(NC(=O)CSc2nnc3n(C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n23)cc1F	33256835	WZXBHGYJVNCIOO-UHFFFAOYSA-N	508.579	3.432	0	40	KGAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)c1ccc(N2CCCC2=O)cc1	38151080	NUQRZCQCNZXQOX-UHFFFAOYSA-N	527.521	3.028	0	40	KGAB	
CCOc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)Nc2ccc(F)cc2)cc1	97985193	HDEPBNNLPAFUOJ-UHFFFAOYSA-N	654.746	3.487	0	40	KGAB	
CSCC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O	100770782	YWTJKDAHNKCVMH-LRSLUSHPSA-N	535.707	3.368	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223034537	HCUWBNMXGFLLEQ-HXUWFJFHSA-N	506.644	3.081	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1OC	223769408	YIDMMOAYOXDGMG-FQEVSTJZSA-N	531.675	3.254	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224181254	PLTMTMUTFXIWHS-VWLOTQADSA-N	514.692	3.474	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224383913	FLAOBUIFWVUWKJ-UHFFFAOYSA-N	549.715	3.153	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224550379	NEIDEXRIPLFLMB-HSZRJFAPSA-N	545.658	3.056	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224571042	BYYWOWQYZZLNGN-HXUWFJFHSA-N	540.480	3.167	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(CN4CCOCC4)cc3)Oc3ccc(Cl)cc32)cc1	224574442	BTOCXURSQLNMBM-MHZLTWQESA-N	572.083	3.454	0	40	KGAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224945217	OQHDRSUKEUZXFJ-RUZDIDTESA-N	569.655	3.485	0	40	KGAB	
O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCSc1ncn[nH]1	226030111	DNGIWJHLTWPZPU-UHFFFAOYSA-N	500.433	3.211	0	40	KGAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)CN(C)S(=O)(=O)c4ccc(OC)c(OC)c4)cc32)cc1	226036997	JBJVAKKGNRTKOW-UHFFFAOYSA-N	539.610	3.175	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c2ccccc2O1	226075338	HSVAMPYUVRGBIF-IBGZPJMESA-N	513.399	3.361	0	40	KGAB	
COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)c1	408654627	KPKMZIVYJOIDCU-AWEZNQCLSA-N	568.808	3.103	0	40	KGAB	
Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)c1	408664789	ZZCBHVPDIBUSHL-KRWDZBQOSA-N	502.365	3.050	0	40	KGAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)c1	408704400	MXVLPAKCDUVFNY-GOSISDBHSA-N	545.639	3.360	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)cc3Br)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409042100	XMUVGUSSOZUBRA-AMXTYKKZSA-N	661.527	3.226	0	40	KGAB	
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(O)c(I)c2)C1=O	409073519	VRPCTAJMNJBCJN-XREMMQICSA-N	512.119	3.357	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(I)c1OCC(=O)Nc1ccccc1	409140081	CRVXWIUUEUNPOK-CXUHLZMHSA-N	568.345	3.438	0	40	KGAB	
CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O	409175384	YIKVGPXRJSJRNO-CXUHLZMHSA-N	539.301	3.369	0	40	KGAB	
CNS(=O)(=O)c1ccc(CCC(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)cc1	643566717	XOJRWQMWTWNBSB-UHFFFAOYSA-N	541.714	3.448	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1	941748	SYHZDMFRELYPHI-QHCPKHFHSA-N	500.507	3.253	0	40	KGAB	
O=C(COc1ccc(F)cc1)N[C@@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	2137503	UBWWLOCXAXVXCT-YRVVQQKDSA-N	547.867	3.173	0	40	KGAB	biogenic
Nc1c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1	3247584	WAUALCOXMRYXTK-UHFFFAOYSA-N	546.008	3.495	0	40	KGAB	
COc1ccc(CCN(C)CCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=O)cc1OC	4217559	ZROUQTNYPCANTN-UHFFFAOYSA-N	555.715	3.062	0	40	KGAB	in-man
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	8438659	JVAHSYRAGPYXLI-YMSBRDKKSA-N	508.596	3.214	0	40	KGAB	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]21	9144773	PUAFOKDSVWWACP-LQBKEJDGSA-N	526.589	3.119	0	40	KGAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C	10041381	AEJMIQNERPONEV-ASLVEYIASA-N	501.653	3.432	0	40	KGAB	
COc1ccc(S(=O)(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1C(=O)N1CCOCC1	10543790	NYRSOYVUIPQXBD-UHFFFAOYSA-N	514.575	3.364	0	40	KGAB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)NC(=O)c3ccc(OC(F)F)cc3)cc2)C1	12541343	JYKBORBLUPYODO-IYBDPMFKSA-N	524.542	3.068	0	40	KGAB	
CC[C@@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(CC(=O)N(C)c4ccccc4)c(=O)n3c2c1	45943458	ZJKPZKDHIDHFGD-LJQANCHMSA-N	518.618	3.048	0	40	KGAB	
COc1ccc(C(=O)Nc2ccccc2-c2nnnn2C(=O)c2ccc(OC)c(OC)c2OC)c(OC)c1OC	60095596	SEZATQNRULUDIF-UHFFFAOYSA-N	549.540	3.333	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccs2)C(=O)CNC(=O)c2ccco2)cc1OC	100413018	SUFMIWHZDISLBN-UQBPGWFLSA-N	541.626	3.153	0	40	KGAB	
Cc1cc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5c(Cl)cccc5Cl)c4n3)CC2)ccc1-n1cnnn1	100446397	GKGACNSGFNOWAD-UHFFFAOYSA-N	601.480	3.134	0	40	KGAB	
C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3nnn(O)c3c2)cc1)C(=O)Nc1ccc(F)c(F)c1F	102975058	GGYPVCOXZVXYAM-LLVKDONJSA-N	535.460	3.071	0	40	KGAB	
O=C(CNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	103002278	ZHZHRJYCMRFFEU-UHFFFAOYSA-N	595.284	3.264	0	40	KGAB	
COc1ccc(C(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1	103090956	NHPLPUWZUAMKJB-UHFFFAOYSA-N	552.649	3.144	0	40	KGAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)N(C)C)cc2)c1	113516067	XJYIAKZQAPOTLM-UHFFFAOYSA-N	534.635	3.495	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223013228	OGSCEYVBLXSDQL-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224262818	SESGLQCXSYLSRJ-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224607373	DIHNSIAGRFNOGP-NRFANRHFSA-N	524.481	3.201	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225127560	YJVCPCVTUVXOTP-MHZLTWQESA-N	595.718	3.397	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225467248	CSRCDDAIWBTEIO-KRWDZBQOSA-N	540.480	3.167	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)CC1	226081258	QPCCPEXGSLSORG-UHFFFAOYSA-N	515.661	3.098	0	40	KGAB	
COC(=O)[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@H](C)O	245380393	YFDCTGFDDUMDKJ-KITINDFRSA-N	681.787	3.224	0	40	KGAB	
CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C	253618097	RAQNTCRNSXYLAH-WQFVLFOJSA-N	638.883	3.296	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260720112	GIKXSMAWVIQNHW-GOSISDBHSA-N	524.481	3.465	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260926882	VMGNYTYWPDNQGC-HXUWFJFHSA-N	503.665	3.213	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccc(Br)cc1	408999523	LMLBVTKKXFNFGS-JCAJYURWSA-N	529.412	3.275	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C3\C(=O)Nc4ccc(Br)cc43)c2=O)=N1	409117739	OWISNYICLJJXCP-MBDQKHHZSA-N	596.459	3.392	0	40	KGAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)N5CCOCC5)cc4)c(=O)n32)c1	409165662	ANOGDWZXQZVREZ-SVXDAGRPSA-N	624.719	3.120	0	40	KGAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCSCc1ccco1	409181727	FICOKHBTADRGJH-UHFFFAOYSA-N	506.577	3.435	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(N(C)C)cc2)c1	409386517	LZVZSICQKKKOGG-RPWUZVMVSA-N	536.537	3.244	0	40	KGAB	
CC(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)c3ccccc3)[C@H](C)C[C@]2(O)[C@H](OC(C)=O)[C@@]2(C)[C@@H]3CC(C)(C)C(=O)[C@H]3C[C@@]1(OC(C)=O)[C@@H]2OC(C)=O	1772591331	TUNAWLSSRDOJBO-JVXQSUCKSA-N	656.725	3.351	0	40	KGAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1	1830025	AMVJMNNULBUUNO-KDSDTBODSA-N	574.611	3.246	0	40	KGAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4cccs4)n3C)cc2)nc(C)n1	2389158	XYGNEVIPYUIHKV-UHFFFAOYSA-N	515.646	3.482	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5439782	CGWLEHHVLHZSGZ-JCXJWVNZSA-N	595.630	3.381	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)cc1	6157215	NBJWNNLTQBLHGI-RUZDIDTESA-N	503.607	3.315	0	40	KGAB	
COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC1CCCC1)c1ccncc1	6281367	MTNSHXBIMXJASV-VWLOTQADSA-N	515.574	3.478	0	40	KGAB	
CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1	10708762	AMOVMGBHDAQBGA-UHFFFAOYSA-N	530.653	3.407	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4OC)CC3)cc2c1	19940734	SISUYRGYPYGWTO-WXVAWEFUSA-N	529.645	3.176	0	40	KGAB	
COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	20011237	KUIRPOUHOJWOKA-UHFFFAOYSA-N	514.600	3.228	0	40	KGAB	
COc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	20109260	CHGHEJOTZXUONQ-UHFFFAOYSA-N	508.575	3.064	0	40	KGAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)C)C1=O	38140320	BWTCYAHKGWKRIT-HHHXNRCGSA-N	542.658	3.444	0	40	KGAB	
CC[C@@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(CC(=O)c4ccc(OC)cc4)c(=O)n3c2c1	45943603	FKQGQNOYTGTCQA-GOSISDBHSA-N	519.602	3.277	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)N1CCC[C@H]1C(=O)O	70698935	JXLKCKHEADTSCK-XZWODLHVSA-N	528.609	3.244	0	40	KGAB	biogenic
Cc1cccc(C)c1-n1nnnc1[C@H](c1ccc(Cl)cc1Cl)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N2CCOCC2)[C@@H]3C1=O	97957175	ADJWRFBQDAZQJA-USBJVFBQSA-N	595.487	3.316	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccco3)n2)cc1OC	100277497	PLTHXBQLVQCIJN-KBMIEXCESA-N	566.640	3.077	0	40	KGAB	
CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(NC(=O)OC(C)(C)C)n1	166033663	MBCFXVZYMMCNLY-HDSFYLASSA-N	667.763	3.123	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222574282	IKONRCZPMBIHSL-VWLOTQADSA-N	569.655	3.487	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222881954	CVIRVICACCUFCV-QHCPKHFHSA-N	547.674	3.302	0	40	KGAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1	223234886	DMDULRBNRMCRPQ-QHCPKHFHSA-N	507.628	3.324	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223904105	XQAFCXRAYIMPND-MRXNPFEDSA-N	515.463	3.160	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223957347	FXVNEUXAEGCWQF-OAHLLOKOSA-N	526.442	3.472	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224037479	WJDDYZFJFIJCBF-KRWDZBQOSA-N	538.066	3.209	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	224313024	FHAGLKXIAYNARQ-AREMUKBSSA-N	606.122	3.276	0	40	KGAB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O	224409742	IYDJHEVSWAUUQJ-DEOSSOPVSA-N	551.731	3.218	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224592015	MLFRYDLARSVGFR-RUZDIDTESA-N	548.681	3.313	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224773264	QVEWZMMPNVDBNP-OAQYLSRUSA-N	531.675	3.256	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	225200276	JFPLDYWPXORPKU-IBGZPJMESA-N	513.591	3.193	0	40	KGAB	
CCCOc1ccc(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3ccc(OCCC)c(C)c3)CC2)cc1C	231430357	ZAWAZUUERNMDCT-UHFFFAOYSA-N	553.747	3.166	0	40	KGAB	
CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@]2(CO)[C@H](O)[C@@H]1O	248340922	VKJLHZZPVLQJKG-LOJIGFCBSA-N	506.724	3.026	0	40	KGAB	endogenous,in-man
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	261016978	VNMOLWFZZIOGMJ-RTWAWAEBSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	261059249	NMYOESWUOBRBQV-QGZVFWFLSA-N	540.082	3.455	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)cc1	408693136	IYZOCZKQEKDVLZ-UHFFFAOYSA-N	509.650	3.153	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1	409061483	XVSMWESYBDHRQK-UHFFFAOYSA-N	528.439	3.470	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409096864	MIIHPFBYAPTCBT-YJADQXIJSA-N	542.057	3.480	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	409120396	ZHXQJRPBRVPAMX-RKKARLDVSA-N	598.475	3.290	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@@H]1c1ccccc1OC	409152673	FZAQRVRBOHDDLZ-UBXANZILSA-N	500.523	3.408	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	409159077	YVLJAGGPSBMYHC-SFKHYTNKSA-N	656.157	3.097	0	40	KGAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(F)cc4s3)cc2)C[C@@H](C)O1	12140796	PVBNLLTXLKVEJU-IAGOWNOFSA-N	520.652	3.442	0	40	KGAB	
CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1	13108859	CBZXGYLWHWWHKS-FDDCHVKYSA-N	503.621	3.296	0	40	KGAB	
O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	20033114	QROZOGXOODMRCL-UHFFFAOYSA-N	533.716	3.285	0	40	KGAB	
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cc(O)cc3Cl)s2)cc(N2CCN(CCO)CC2)n1	22060324	YYTXGSVGHHVHNZ-UHFFFAOYSA-N	504.016	3.019	0	40	KGAB	in-vitro
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1S(=O)(=O)N1CCCC1	30851936	PIBZRPKMFSCIMI-UHFFFAOYSA-N	500.602	3.228	0	40	KGAB	
O=C(c1cc(Br)cc(Br)c1O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	103028128	BQPGRCYTLYFJRH-UHFFFAOYSA-N	576.263	3.225	0	40	KGAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	103033391	WPCJMBUDJFILQS-UHFFFAOYSA-N	559.666	3.184	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2cc(C)cc(C)c2)cc1OC	113634576	FCRDGFWTJMGDSA-UHFFFAOYSA-N	601.747	3.357	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	146064304	VVWHHMCTOFLUEX-XPCGLTFESA-N	508.596	3.214	0	40	KGAB	
O=C(Cn1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2ccccc21)Nc1ccc(F)cc1	214659779	CDSUEFWPWLAVPI-LPYMAVHISA-N	522.558	3.314	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222949296	YPXOXCWKQSDWLM-NRFANRHFSA-N	510.056	3.448	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223113147	VWMHMPHVDRNECO-RUZDIDTESA-N	551.665	3.000	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223117529	NIYDFSUWVJDOSD-RBUKOAKNSA-N	535.638	3.433	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)s1	223585012	MRUQIEZQOQAXQW-LLVKDONJSA-N	539.488	3.291	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223958732	ALRRSSWTCASMFQ-QHCPKHFHSA-N	503.665	3.493	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	224002722	NABZIBQQCLAQDW-OAQYLSRUSA-N	503.665	3.412	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224790111	NBUUSUGRUWRCIN-KRWDZBQOSA-N	526.055	3.067	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225532434	TZJIYNQQTCBEMY-VWLOTQADSA-N	511.619	3.286	0	40	KGAB	
COc1ccc2c(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	257252748	JVZXGIAJPQJJRQ-BIKDHEHWSA-N	524.614	3.448	0	40	KGAB	
CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1cccnc1)c1ccccc1)S(C)(=O)=O	260719637	KVMZQRJCGLAOHX-DEOSSOPVSA-N	515.035	3.013	0	40	KGAB	
COC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc(C(=O)OC)c1	408701589	AKBVOTJSAIGYBQ-UHFFFAOYSA-N	504.561	3.085	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC)c3OCC(=O)O)c(=O)n2[C@@H]1c1ccccc1Cl	409207513	VSAONFSICXCLFO-PGGUJSHWSA-N	557.024	3.314	0	40	KGAB	
COc1ccc(NC(=O)COc2c(I)cc(C(=S)N3CCOCC3)cc2OC)cc1	409253050	DNFNSSHUXDLGMB-UHFFFAOYSA-N	542.395	3.334	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)CC1	409388475	JRMJOAYFYCWZNF-UHFFFAOYSA-N	501.649	3.342	0	40	KGAB	
C[C@@H]1COc2ccccc2C(=O)NCCCCC2(CCN(C(=O)[C@H]3CC(=O)N(CCc4ccc(F)cc4)C3)CC2)C(=O)N1	643561013	WIQLZZDNWPAYQV-NOZRDPDXSA-N	592.712	3.323	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1	6601700	IJHBEGRGQKYZBT-WMZHIEFXSA-N	537.642	3.215	0	40	KGAB	
Cc1cccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC2CCCCC2)c1	12710382	PAWFVMIBFHEYNL-WYLSIVMYSA-N	527.643	3.282	0	40	KGAB	
CCOc1ccc(NC(=O)COc2ccc(C(=O)N[C@H](C)c3ccc(S(N)(=O)=O)cc3)cc2OC)cc1	12880301	WVZSUZPBJOCLBA-QGZVFWFLSA-N	527.599	3.250	0	40	KGAB	
COc1ccccc1N1CCN([C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1	19940909	FJZXSESABLYWSK-ZBLYBZFDSA-N	529.645	3.231	0	40	KGAB	
O=C(Nc1ccc2c(c1)OCCO2)N1CCN(Cc2cc(=O)n3nc(-c4cccc(F)c4)sc3n2)CC1	35447119	RMYJWMBYDQULOA-UHFFFAOYSA-N	522.562	3.078	0	40	KGAB	
O=C(NC[C@H](c1cccs1)N1CCOCC1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	38152786	TWXXVVBHTURDFD-LJQANCHMSA-N	531.622	3.357	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc(C(=O)OC)c1	59834108	KRFRSLKOFUAMSD-JOCHJYFZSA-N	561.012	3.450	0	40	KGAB	
O=C(O)/C=C/C(=O)Nc1ccc(S[C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)cc1	112230335	GULSRWUEZWGICE-ZNFPLGDCSA-N	522.320	3.295	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1I	144916867	YFNILNUYWRPPFX-YVLHZVERSA-N	506.321	3.003	0	40	KGAB	
O=C(NCCCO)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223369541	TZGPUTLDVQBYLK-LJAQVGFWSA-N	616.136	3.008	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223856558	FMGAEIYMCKDYTQ-UHFFFAOYSA-N	544.626	3.249	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224044896	WOVPQTLODINXLY-FQEVSTJZSA-N	519.664	3.194	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224724114	OLMNBDYWFKPJIM-OAQYLSRUSA-N	538.066	3.414	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224761005	JQUWCDSADUOTEU-JOCHJYFZSA-N	513.582	3.450	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	225579383	PCKIIYJVPYMCNT-AREMUKBSSA-N	507.656	3.456	0	40	KGAB	
CCN(CC(=O)N(C)Cc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1	226070902	YPOROXJAFIGYNV-UHFFFAOYSA-N	501.001	3.044	0	40	KGAB	
CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@H](C)O)CC2=O)cc1	408581848	UTANTPKHVRTONA-WMZOPIPTSA-N	532.435	3.187	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1cc(Cl)ccc1Cl	408615478	ASGVEHYFUGRNAR-HNNXBMFYSA-N	500.404	3.307	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032476	JQXJTGHJUDVRGG-GOWBIRFASA-N	631.501	3.217	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409168466	MQAWUUYFUUJIAL-ZSWKDXAVSA-N	670.184	3.485	0	40	KGAB	
COc1cc([C@@H]2CC(=O)N=C3N=CNN32)cc(Br)c1OCC(=O)Nc1ccc(Br)cc1	409382464	MQKJQZOWHBXPCC-HNNXBMFYSA-N	551.195	3.414	0	40	KGAB	
CC(=O)N1CCN(Cc2cccc(OCCCn3ccnc3C)c2)C[C@@](O)(COc2ccc(F)cc2)C1	585273561	SKCXATUZNXDLGD-NDEPHWFRSA-N	510.610	3.274	0	40	KGAB	
COc1cc(CN2CCOC[C@](O)(COc3ccc(F)c(F)c3)C2)ccc1OCCCn1ccnc1	585281597	MKLPUKUNFGKPSQ-SANMLTNESA-N	503.546	3.281	0	40	KGAB	
Cc1onc(C(C)C)c1C(=O)N1CCO[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1	585284830	JQRWZVAYAHCCTK-VWLOTQADSA-N	505.999	3.299	0	40	KGAB	
CO[C@@H](C)C(=O)O[C@@H](C)C(=O)Oc1cc2occ(-c3ccc(OC(=O)[C@@H](C)OC(=O)[C@@H](C)OC)cc3)c(=O)c2cc1OC(=O)[C@@H](C)OC(=O)[C@@H](C)OC	2060993691	PHQJSUPVZGVLNA-MCSHHISBSA-N	744.699	3.076	0	40	KGAB	
CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	20032914	DIWNYCFBWKZJBZ-UHFFFAOYSA-N	521.705	3.045	0	40	KGAB	
COc1ccc(C)cc1NC(=O)Cn1c(C)cc(C)c(S(=O)(=O)c2ccc(OC)c(OC)c2)c1=O	35396807	YHTCZVPIOCIQBT-UHFFFAOYSA-N	500.573	3.271	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCCO3)[C@H](C(=O)NC2CCCC2)c2cccs2)c1N	100272566	MSNGVIFIQNYJHF-FQEVSTJZSA-N	527.628	3.104	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2C2CCCCCC2)cc1	150500543	OLGGZLQYDQCUOZ-UHFFFAOYSA-N	634.806	3.240	0	40	KGAB	
Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCOCCOCCN(C(=O)[C@H](CC(C)C)NS(=O)(=O)c3ccc(C)cc3)CCOCCOCC2)cc1	163999641	WMUBNVTYMDCYSH-ZPGRZCPFSA-N	797.050	3.127	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@H](C(=O)OC)Oc4ccccc43)CC2)cc1Cl	222601569	DLTFTDMRPCYMRC-JOCHJYFZSA-N	523.007	3.107	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)c2ccccc2O1	222804513	ILNORFKMSVBPRR-HSZRJFAPSA-N	514.531	3.281	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	222831847	HWBQZRMMJXUYQO-HXUWFJFHSA-N	555.653	3.071	0	40	KGAB	
CCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223292632	NOXGSOANTTUKTB-GDLZYMKVSA-N	565.692	3.383	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223469423	YHKGDXPPMGAQQJ-SANMLTNESA-N	541.645	3.377	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223540757	SKIOMGNPESUPTG-HXUWFJFHSA-N	501.649	3.031	0	40	KGAB	
Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N3CCCCC3)cc1)O2	224400888	WBSJIVBIDTYFDX-NDEPHWFRSA-N	599.731	3.321	0	40	KGAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224607192	VHSAOZMMOSGHSO-AREMUKBSSA-N	563.676	3.396	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCCC2)c1)c1ccc(I)cc1	224657765	YQTDWJFNXHOIAR-UHFFFAOYSA-N	541.455	3.360	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225184746	ZFOXFRUUBADOLJ-QHCPKHFHSA-N	506.644	3.081	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	225371494	VNZDLPAWAWKZFL-XMMPIXPASA-N	503.665	3.412	0	40	KGAB	
CCCn1ncc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c1C	257284167	PBLWRWQLUTVSPX-AREMUKBSSA-N	504.075	3.069	0	40	KGAB	
Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	408636191	XPQRAMZJGHWRJJ-UHFFFAOYSA-N	549.693	3.329	0	40	KGAB	
CN(C)c1ccc(CC2CCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)CC2)nn1	643558055	AVTMSKSCFNSQPH-UHFFFAOYSA-N	562.759	3.328	0	40	KGAB	
CN1CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN3CCCC3=O)cc2)CC(=O)N(Cc2ccccc2)CC1=O	643574617	DTCYUYCLQOZMHZ-BZFILIQBSA-N	772.903	3.221	0	40	KGAB	
Cc1nn(-c2ccccc2)c2sc(C(=O)OCCNC(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc12	3214854	MINWRIKHOIERFO-UHFFFAOYSA-N	512.613	3.233	0	40	KGAB	
CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nnc1-c1ccccc1	12809877	OLCWZJAIEFQOPT-UHFFFAOYSA-N	506.053	3.244	0	40	KGAB	
O=C(NC[C@H]1CCC[C@@H](CNC(=O)NC[C@@H]2COc3ccccc3O2)C1)NC[C@@H]1COc2ccccc2O1	18183318	AQTKQBBZWTYYIO-CIAFKFPVSA-N	524.618	3.071	0	40	KGAB	
COc1cccc(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1OC	23078554	IKSOVYORRZWSHZ-UHFFFAOYSA-N	504.605	3.072	0	40	KGAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c(=O)[nH]c1=O	23080170	GTXHDGHZDRMGKA-SFHVURJKSA-N	504.031	3.114	0	40	KGAB	
Cc1ccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)c5ccc(C)cc5C)CC4)nc3s2)cc1	41077519	CKZQQIWEGMKSPE-UHFFFAOYSA-N	509.657	3.250	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1NS(=O)(=O)c1ccccc1	44947526	VVXNXIPCHBPKEC-UHFFFAOYSA-N	509.569	3.331	0	40	KGAB	
Cc1cc(C)cc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1	59781953	OIRLBAXNTZMCIF-LJAQVGFWSA-N	553.707	3.366	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)Cc2ccc(Cl)cc2)c(C)c1	59837894	VGMPKECSJBRKEY-UHFFFAOYSA-N	550.102	3.420	0	40	KGAB	
COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1S(=O)(=O)N1CCOCC1	59852769	OWDHMVYOLHYTFP-UHFFFAOYSA-N	566.057	3.423	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(O)cc2)c1N	100284842	PMLUYHMACCMQEV-YLJYHZDGSA-N	563.558	3.232	0	40	KGAB	
Cc1ccc(NC(=O)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1S(=O)(=O)N1CCCCC1	102932448	IBRUFDHSVQZIBF-UHFFFAOYSA-N	562.714	3.230	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222428746	XPCJLXKFBJYILF-QFIPXVFZSA-N	519.664	3.110	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)c2ccccc2O1	222644324	RONOSVDPLYAHJN-UUOWRZLLSA-N	510.568	3.072	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222842029	LDRQRQMAFPAGLM-JOCHJYFZSA-N	510.056	3.301	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223279429	COWYJXFLZWTVFJ-HXUWFJFHSA-N	549.665	3.477	0	40	KGAB	
COc1ccc(CCNC(=O)[C@H](c2ccccc2)N(Cc2ccc(F)cc2)C(=O)CN(C)S(C)(=O)=O)cc1OC	223469283	LRZFAWIGHCHCIC-NDEPHWFRSA-N	571.671	3.163	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223864110	XKFNGZHKQXEBLP-MRXNPFEDSA-N	558.484	3.474	0	40	KGAB	
CCOc1ccccc1N(CC(=O)Nc1nnc(SCC(=O)OC)s1)S(=O)(=O)c1ccccc1	224514733	YXQMHIGRLZDBOK-UHFFFAOYSA-N	522.630	3.036	0	40	KGAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	224670448	SIRDVUVWIDOXJV-IBGZPJMESA-N	507.628	3.322	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224692336	OWMVODRTEVUKRD-SFHVURJKSA-N	522.618	3.054	0	40	KGAB	
CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224723671	BSTSTQXBRQBETL-UHFFFAOYSA-N	520.995	3.366	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224963721	NQLORYNENZOLRS-IBGZPJMESA-N	519.639	3.467	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260745531	BZCZJXWNOUAMKN-HXUWFJFHSA-N	501.649	3.327	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(OC)c1	260933170	BMWXZLYGWCCEHE-GOSISDBHSA-N	535.638	3.085	0	40	KGAB	
COc1cccc2cc(C(=O)Nc3ccc(C)cc3)n(NC(=O)C(=O)NCc3ccc4c(c3)OCO4)c12	408601181	AHNXHIAAFRGJDH-UHFFFAOYSA-N	500.511	3.326	0	40	KGAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1ccc(Cl)cc1Cl	408651743	DSASCCLZOAATCA-LBPRGKRZSA-N	529.174	3.431	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	408762959	CSVFFDJFYOXXRU-XJSUGRSLSA-N	571.655	3.374	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408956726	ZNDLCJUJKNLXFS-HSELDNCXSA-N	514.987	3.087	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034753	OAYCTTUZCQMPNS-KROVIPFCSA-N	597.690	3.188	0	40	KGAB	
COc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)cc1	409381965	JFIMBPWPWJIKFU-SVBPBHIXSA-N	639.566	3.037	0	40	KGAB	
COc1c2c(cc3c1[C@@H](c1c(O)n(-c4ccc(Br)cc4)c(S)nc1=O)N(C)CC3)OCO2	1322720	FSHLQKDWELAEDK-KRWDZBQOSA-N	518.389	3.304	0	40	KGAB	biogenic
CN1O[C@@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]2[C@H]1c1coc2ccccc2c1=O	1393892	BEXYXJIGSNKGHN-LMMKCTJWSA-N	522.867	3.244	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1ccccc1	4461281	SOPNUILPUGLVST-NWJPQEHXSA-N	540.597	3.399	0	40	KGAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc2ncccc2c1	6134443	KFNBCXQKWCDMIF-KBMIEXCESA-N	574.663	3.454	0	40	KGAB	
O=C(Nc1c2c(nn1-c1ccc(F)cc1)C[S@@](=O)C2)c1ccc(S(=O)(=O)N2CCCCC2)cc1	6184156	MNTDXQYNEGGXOJ-MGBGTMOVSA-N	502.593	3.201	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@H]1c1ccccc1	6488640	FYPAEEMZKKILBX-ZPBCLNFZSA-N	530.387	3.403	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](c2ccc(O)cc2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1	6973626	KIAFITOIKANKCZ-QHCPKHFHSA-N	549.584	3.382	0	40	KGAB	
CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3cc4c(cc32)OCO4)cc1	8593223	QRWIWPBHFMCHFL-UHFFFAOYSA-N	541.520	3.028	0	40	KGAB	
CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccc(S(C)(=O)=O)c3)o2)cc1	9346727	ADGVRTZETMQRHV-UHFFFAOYSA-N	512.569	3.218	0	40	KGAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(OC)ccc(C)c4s3)cc2)CC1	11726451	ZZBGASSNPFKQGW-UHFFFAOYSA-N	518.617	3.328	0	40	KGAB	
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC	12891689	IGOIBHLCOXTSIE-UHFFFAOYSA-N	530.647	3.319	0	40	KGAB	
CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(C)C)C(=O)O	15959353	CKWOHVUSCDADFR-DDRRAVBJSA-N	530.625	3.394	0	40	KGAB	biogenic
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	35877453	IMVGSRICQLARGJ-CPBHOCDRSA-N	520.545	3.261	0	40	KGAB	biogenic
CCOC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n12	36011653	WTWKSECPFDWWKA-UPXYHFGJSA-N	514.607	3.052	0	40	KGAB	
COCc1nn2c(C)c(C(=O)N3CCN(Cc4ccccc4)CC3)nnc2c1-c1ccc(OC)c(OC)c1	40372702	PYANJYYDPLIVFC-UHFFFAOYSA-N	516.602	3.221	0	40	KGAB	
CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)CSCC(=O)Nc2ccc(C)cc2)c(=O)[nH]c1=O	72138211	KRHBJRRORWGNMW-UHFFFAOYSA-N	539.658	3.141	0	40	KGAB	
NS(=O)(=O)c1ccc(Cn2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs/c2=N\c2ccc(F)cc2)cc1	100072001	LKLFUTGCPIZDGZ-WCTVFOPTSA-N	588.708	3.305	0	40	KGAB	
O=S(=O)(NC[C@H]1CCCO1)c1ccc(S(=O)(=O)N2CCC(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1	100440959	KYADZMVVRMTORP-GOSISDBHSA-N	539.079	3.242	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCc2cc(=O)oc3cc(OC)ccc23)C(C)C)c1	102778347	LOUCHECQFOMJMH-VWLOTQADSA-N	544.626	3.330	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	222836837	WFMQCFGZWIRNIK-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223701599	KTCWVVPAGBXPRE-OAHLLOKOSA-N	530.872	3.422	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224628271	XCRVPRVIWZIMGK-XMMPIXPASA-N	543.686	3.480	0	40	KGAB	
COc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3OC)cc2)S(C)(=O)=O)c(OC)c1	224712657	BPAAIABZADJXGA-UHFFFAOYSA-N	514.600	3.487	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)s1	225053904	PICFYOOOWXYNAD-UHFFFAOYSA-N	543.048	3.299	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1	225982980	GIVQSSQYPQIDSG-UHFFFAOYSA-N	501.630	3.218	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O	260747530	OKNVBYTTYCDTCD-JOCHJYFZSA-N	503.665	3.492	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	261035827	XZSHYCWFRKZNOG-NHCUHLMSSA-N	503.665	3.492	0	40	KGAB	
COC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Br)n2C)cc1	408596572	RTQQNAABONHGEV-UHFFFAOYSA-N	518.393	3.025	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1	408613920	YUCJDSIIONQKRV-UHFFFAOYSA-N	556.593	3.419	0	40	KGAB	
CCOC(=O)c1c(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)sc2c1CCCC2	408705163	ZFPQJTRVVMGBHL-CQSZACIVSA-N	508.618	3.368	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)ccc1OCC(=O)N1CCOCC1	409199515	OHGDYNXIBFFFBJ-ODLFYWEKSA-N	565.526	3.025	0	40	KGAB	
COc1cc(C(=O)O[C@H](C(=O)Nc2ccccc2C)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O	409383463	VMDOZLODCGERGL-RRPNLBNLSA-N	623.567	3.337	0	40	KGAB	
Cc1cc(CCC(=O)NCCN2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)nc([C@@H]2CCCN(S(C)(=O)=O)C2)n1	643561338	GEFSBUHMWZHFCG-GDLZYMKVSA-N	668.905	3.367	0	40	KGAB	
CCOc1cccc(C(=O)N2CCCCC3(CCN(Cc4ccncc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)c1	643578907	LIODMOUXWXQFHW-RRPNLBNLSA-N	539.673	3.044	0	40	KGAB	
CC(C)[C@H](N)C(=O)N[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1	888085188	JJZMZBZVLFGIEU-DNZIZEQUSA-N	524.687	3.442	0	40	KGAB	
CN1CCc2c(Br)c3c(c(OCC(=O)NCCc4c[nH]c5ccccc45)c2C1=O)OCO3	1547139301	ZSIGDPHQTGAOQO-UHFFFAOYSA-N	500.349	3.025	0	40	KGAB	biogenic
CC(C)c1nnc(NC(=O)CN2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)s1	1615124424	DUPYVWZLVYKRDM-DSNGMDLFSA-N	594.782	3.281	0	40	KGAB	
CCc1ccccc1NC(=O)CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1	2037879144	ABFAXIGFHOAMGG-GDLZYMKVSA-N	504.631	3.155	0	40	KGAB	
Cc1c(NS(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)c2)c(=O)n(-c2ccccc2)n1C	6144333	DHOZVEFQLNOEBP-GOSISDBHSA-N	578.603	3.198	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	15018599	WHLRSCHFSJUROT-DLBLZJNESA-N	508.596	3.214	0	40	KGAB	
Cc1cc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2cc1C	19940839	MXEWEBIIURBZMK-SQHAQQRYSA-N	513.646	3.218	0	40	KGAB	
CNC(=O)COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c3ccccc23)cc1	29747980	FLYGXFYHXFTYKD-UHFFFAOYSA-N	547.637	3.495	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C[C@H]3CCCO3)cc2c1	57607972	BWLMNDMREJCWPB-JOCHJYFZSA-N	518.574	3.023	0	40	KGAB	
CCOc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cc(OCC)c1OCC	97963844	LIYIVJSVEQEOCV-UHFFFAOYSA-N	546.602	3.206	0	40	KGAB	
COc1ccc([C@@H](CC(=O)N(CC(=O)NC[C@H]2CCCO2)Cc2ccc3c(c2)OCO3)NC(=O)c2ccco2)cc1OC	100341139	KDKJLWVNJQJMQT-DHIUTWEWSA-N	593.633	3.211	0	40	KGAB	
Cc1cc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2C2CCCC2)no1	103067129	BNBQKDSDAXOZGW-UHFFFAOYSA-N	532.648	3.108	0	40	KGAB	
C[C@@H](c1nnc(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1-c1ccc(F)cc1)N1CCCCC1	103121940	LTLYKOZLUOAAKJ-SFHVURJKSA-N	546.694	3.052	0	40	KGAB	
O=C(OCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1)c1cccnc1SCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1	150509774	KLMCAAKVPMXDHK-RPBOFIJWSA-N	669.888	3.027	0	40	KGAB	
CCCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222938789	BJWUYARREFQQLV-OAQYLSRUSA-N	503.665	3.181	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223598658	MHIJXYUGWDZUDD-QFIPXVFZSA-N	506.644	3.162	0	40	KGAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	224056420	FFKLAIZTAZKFEJ-QFIPXVFZSA-N	553.681	3.495	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224542324	BZODGRVRCMQSGN-DEOSSOPVSA-N	561.701	3.345	0	40	KGAB	
O=C(NCc1cccc(CN2CCOCC2)c1)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1	224750681	GNEQMBVUBFOJOC-HSZRJFAPSA-N	506.068	3.030	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccc(Cl)cc3)c2)CC1	224795205	JTSVFIHJXWDXQV-UHFFFAOYSA-N	510.012	3.084	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	225198085	LELIQWSNOXFIJP-FQEVSTJZSA-N	525.627	3.062	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225232572	CGOPFSCQIFAPJN-ZWKOTPCHSA-N	521.611	3.043	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	226002643	RHGKWVIQDWSBHR-HSZRJFAPSA-N	514.987	3.498	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)c2ccccc2O1	226046253	RRVJWHFIGGBXAX-RUZDIDTESA-N	524.595	3.162	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(C)n[nH]2)Cc2ccccc2)cc1Cl	226068159	DFTKIKJHHCIAIN-UHFFFAOYSA-N	524.068	3.265	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1Cl	226079691	PPNKWVWMXIEILK-UHFFFAOYSA-N	527.039	3.434	0	40	KGAB	
COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21	229938424	JUQPCGQBMNDJTC-CBUXHAPBSA-N	504.514	3.362	0	40	KGAB	
CC(C)c1ccc(N[C@H]2CC[C@@H](C(=O)NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC[C@@H]2O)cc1	257216883	CWMFKFSFWAHKHP-LEOXJPRUSA-N	508.662	3.050	0	40	KGAB	
CCc1cc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)no1	257235665	GYVKDBGGYITKTG-KKSFZXQISA-N	506.397	3.158	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCC(=O)N1CCOCC1	409193914	HRYROPARMOUHDF-HAHDFKILSA-N	539.610	3.306	0	40	KGAB	
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	642772164	UKAPPWZUNXAAMF-WLMDVPINSA-N	692.843	3.017	0	40	KGAB	in-vitro
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)CNCCOc2cccc(F)c2)c1	643583998	RDSYIWJYSREPGV-HYKYCYJKSA-N	661.812	3.041	0	40	KGAB	
CN(C)S(=O)(=O)c1cccc(COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1	3438505	IZNCXPIYCKTHBP-NTCAYCPXSA-N	526.636	3.445	0	40	KGAB	
CC(=O)O[C@H](c1nc2ccccc2n1C(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)c1nc2ccccc2n1C(C)=O	4878526	WMOINSZSIDPKFM-LJWNLINESA-N	606.588	3.478	0	40	KGAB	
CC[C@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	5767875	HKBCLKRVQCJQGZ-QIZNCXBGSA-N	616.763	3.393	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1	6601717	FNHZMOIODIHKPJ-NFBKMPQASA-N	537.642	3.215	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(CC)cc2)cc1	6822054	YMSVEGYIFBCYTC-QPPBQGQZSA-N	551.669	3.469	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	8399864	PHASNDXPRPAAGY-OWIVCOMISA-N	614.724	3.298	0	40	KGAB	
CC(C)CN(C(=O)COC(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12903209	UYLZIIINQDFTTF-UHFFFAOYSA-N	528.606	3.021	0	40	KGAB	
CN(C)S(=O)(=O)c1cccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2C[C@@H]2CCCO2)c1	13133592	LMEUCXRVNCWPIJ-AXUOHLPSSA-N	514.629	3.209	0	40	KGAB	
O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cccc2ccccc12	59781965	LCDVQPRCJJFPKC-VWLOTQADSA-N	553.585	3.336	0	40	KGAB	
CCOc1ccc(N(CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1	59838060	ATFVNRYXCFGAHO-UHFFFAOYSA-N	575.709	3.164	0	40	KGAB	
CCCCN1C(=O)[C@H]2[C@@H](c3ccccc3)N3[C@H]4C(=O)N(CCCC)C(=O)[C@@H]4[C@H](c4ccccc4)N3[C@@H]2C1=O	100165866	FWSVQSXGDRRHKL-FVXAFIASSA-N	514.626	3.323	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)cc1OC	100277804	KWSMRRZJSBZARQ-KMRXNPHXSA-N	620.688	3.213	0	40	KGAB	
O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1cccc(Cl)c1	102245858	GUGNXZBBFOJXNL-MHZLTWQESA-N	560.098	3.403	0	40	KGAB	
CC(=O)CCC(=O)O[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O[C@@H]1O[P@](=O)(O)Oc1ccc(Cl)cc1	102986418	PHTBRBKUWXIXHH-SEPYTNNBSA-N	611.932	3.090	0	40	KGAB	biogenic,in-vitro
OC/C(I)=C(I)\C(I)=C(/I)CO	150385446	KIFXXGJVSGXFCT-CIIODKQPSA-N	617.728	3.134	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222380074	VAPOARHAUCDUOI-NRFANRHFSA-N	537.638	3.125	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	222518983	QLYYSGVLCUDANF-NTKDMRAZSA-N	519.664	3.192	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	223104124	FWFQMVRHUKNMIW-OALUTQOASA-N	507.628	3.322	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223128910	BVCBIOUGEGVTJZ-FQEVSTJZSA-N	506.644	3.081	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](Cc2ccccc2)C(=O)NC[C@@H]2CCCO2)cc1	223223178	YMYLQWZVJUNLGE-CDZUIXILSA-N	651.782	3.030	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223424744	NCSCUCLBCXSBPY-RUZDIDTESA-N	571.671	3.385	0	40	KGAB	
C[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224578872	UNTQQJYKJLAGKC-MRXNPFEDSA-N	500.448	3.297	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	225394865	UKNNPVGUWUDJOA-TZIWHRDSSA-N	503.665	3.410	0	40	KGAB	
CCOc1ccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC[C@@H]2CCCO2)cc1	408576826	NRZGCJFNCPATCW-IBGZPJMESA-N	529.391	3.420	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(Cl)c(Cl)c1	408629627	FJHAXMCPZRIBFC-HNNXBMFYSA-N	500.404	3.307	0	40	KGAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2	408835195	NASCGVUSDGLXQV-WNOSOOIWSA-N	541.025	3.394	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(N5CCCCC5)o4)c(=O)n32)cc1OCC	408933239	IRPZIYABUWHSQR-ZDQFFALBSA-N	537.638	3.399	0	40	KGAB	
CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n21	409013964	LGMUSJDMZAIDAK-ZMIGGIFCSA-N	552.649	3.149	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OC)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409036424	RIMOIIMDMKKGOJ-QTQKINJDSA-N	601.077	3.411	0	40	KGAB	
O=C(O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O	409155821	DDFYCOVVAVWUGP-UBKPWBPPSA-N	535.328	3.316	0	40	KGAB	
COc1ccccc1CNC(=O)[C@H](OC(=O)c1ccc(C)cc1)[C@H](OC(=O)c1ccc(C)cc1)C(=O)O	409376345	AANLQVZIMKIKDO-RPWUZVMVSA-N	505.523	3.464	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCN(CCOc3ccccc3OC)CC2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643584550	DEAANIJJBKQNLI-ACHIHNKUSA-N	699.849	3.156	0	40	KGAB	
CC(C)(C)C(=O)OC[C@@H]1O[C@H](N)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C	820477	IPRZVEFFDTWBGV-PNKHAZJDSA-N	515.644	3.133	0	40	KGAB	
COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	891238	SZMOADZLJCPQSC-UHFFFAOYSA-N	524.643	3.229	0	40	KGAB	
CCOC(=O)C(CC(=O)c1ccc2c(c1)OCO2)(Cc1cc(OC)c(OC)c(OC)c1)C(=O)OCC	4777737	JAMQXXIVLDVNBB-UHFFFAOYSA-N	502.516	3.369	0	40	KGAB	
COCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1)OCO3	8673814	KLNDBLCHRABFLI-UHFFFAOYSA-N	634.711	3.018	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc(F)c(Cl)c3)[C@@H](C)C(=O)NC(C)(C)C)n2)cc1OC	12476559	UPIKGBPFHYBIDO-AWEZNQCLSA-N	518.977	3.486	0	40	KGAB	
COc1ccccc1NC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1	12866816	MPLKPTVWFMZJAW-RXVVDRJESA-N	518.655	3.316	0	40	KGAB	biogenic
COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@@H](C)N1CCN(C(=O)c2ccco2)CC1	35999913	DKMRYCMOQUAXRK-CYBMUJFWSA-N	503.353	3.095	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc(C(=O)OC)c1	59834248	YHOLBIQMNKMNEO-JOCHJYFZSA-N	540.594	3.105	0	40	KGAB	
CC(C)C[C@H](CN1CCC[C@H]1C(=O)COc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1)NC(=O)CN	70665192	QYLQHUXGLGXYAI-BWKNWUBXSA-N	563.651	3.133	0	40	KGAB	biogenic
COc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)cc2)nc(OC)n1	97940259	YZQGKETZFZMMIW-UHFFFAOYSA-N	730.782	3.040	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)cc1OC	100277844	DUESVVRMQGYAOP-UQBPGWFLSA-N	566.640	3.077	0	40	KGAB	
O=C1[C@H]2[C@@H](C(=O)N1C[C@@H]1CCCO1)[C@@H](Cc1c[nH]c3ccccc13)N[C@@]21C(=O)Nc2ccc(Br)cc21	101386983	DUXMQVDGJUQIIX-SARUBHRKSA-N	549.425	3.073	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1	222556000	JBIACDGYPKCDOR-NRFANRHFSA-N	515.657	3.438	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223742015	JSPOQCYRYJIFJL-HXUWFJFHSA-N	529.659	3.438	0	40	KGAB	
COc1ccc(N(CCCC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1Cl	223851033	XLWSZKRQVYQXDY-HNNXBMFYSA-N	503.042	3.176	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224303080	QNBIBGKJKZQYHI-FQEVSTJZSA-N	506.024	3.208	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225347932	ZENGAFBABQXWDX-DEOSSOPVSA-N	541.670	3.486	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225610009	OFRPYXCTNGGAFB-XMMPIXPASA-N	572.083	3.263	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260955439	KMELNZRBCDISDI-SJORKVTESA-N	511.591	3.071	0	40	KGAB	
COCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)c(C)c2)cc2cc(Cl)ccc21	408580026	PPSHNIPZHKBBPW-UHFFFAOYSA-N	507.772	3.451	0	40	KGAB	
O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21)NC[C@H]1CCCO1	408675976	CGSGSUYVRGKKQC-YPHAPOECSA-N	574.269	3.187	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(I)c1O	409216623	KCCILCBKFQULEQ-OVCLIPMQSA-N	525.274	3.066	0	40	KGAB	
CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)CC3CCN(S(C)(=O)=O)CC3)CC2)C1=O	643562578	WFHBDHXTEKMLJH-UHFFFAOYSA-N	533.735	3.311	0	40	KGAB	
O=C(CCCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCCCCC(=O)NCCc1ccc(O)cc1	1529008712	AONIROLXOSTVPV-ITLAICGJSA-N	589.803	3.130	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6820979	ZKQJMQTYDOKTOA-JOCHJYFZSA-N	524.597	3.363	0	40	KGAB	
COc1ccc(NC(=O)[C@H](c2csnn2)N(Cc2ccco2)C(=O)CN2C(=O)c3ccccc3C2=O)c(OC)c1	8748750	KLEHUJYYPYRXIS-DEOSSOPVSA-N	561.576	3.153	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2F)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1N	12474346	TTZYPKFZURWDAY-JOCHJYFZSA-N	519.558	3.373	0	40	KGAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1CCc1ccccc1	15959297	KTCHAJLMSVULFK-IMBSWCNGSA-N	501.970	3.251	0	40	KGAB	biogenic
O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)N1CCN(C/C=C/c2ccccc2)CC1	19935512	OKKVWNNKPCTKTM-RMKNXTFCSA-N	504.052	3.361	0	40	KGAB	
Cc1ccc2c(c1)N(C(=O)Cn1c(=O)n(CCCCC(=O)NC3CCCC3)c(=O)c3ccccc31)CCO2	45898940	SBTKIFZBZXGBAC-UHFFFAOYSA-N	518.614	3.126	0	40	KGAB	
C[C@H](C(=O)NC(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1	97981525	QWPRRAQQCAMQIJ-CQSZACIVSA-N	580.343	3.065	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)cc1	100337395	RVJWTVGHWQFBKC-JIPXPUAJSA-N	545.571	3.427	0	40	KGAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](CC(C)C)C(=O)O)CC1	100773477	OIAHDQSEULDJQY-ZSYWTGECSA-N	501.690	3.171	0	40	KGAB	
O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12	101210651	RIZPNLASTUJFMG-QYOOZWMWSA-N	523.501	3.298	0	40	KGAB	
C[C@@H]1C[C@@H](C)CN(C(=O)Cn2c(=O)n(CCCC(=O)NCCc3ccc(Cl)cc3)c(=O)c3ccccc32)C1	101330677	NWDJLYSZZYQPFM-NHCUHLMSSA-N	539.076	3.460	0	40	KGAB	
CC[C@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CCC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12	101385568	PTQGEHPPDACOQN-GBXCKJPGSA-N	546.697	3.422	0	40	KGAB	
O=[S@](O[C@@]1(C2=NCCN2)[C@H](c2cccnc2)C(S(=O)(=O)c2ccccc2)=C2NCCN2[C@@H]1[S@](=O)Oc1ccccc1)c1ccccc1	150602742	NUYBYFCXANVATG-SNAQOLFXSA-N	689.841	3.276	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	222525857	JIHJWFZQFQHNQH-VWLOTQADSA-N	569.655	3.139	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1	222678890	JEAYKKDVTGFYQL-UHFFFAOYSA-N	503.602	3.064	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223697380	FNBDFVUMRHFFGR-OAQYLSRUSA-N	503.665	3.226	0	40	KGAB	
Cc1cccc(-c2noc(CN(C)C(=O)CCCN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)n2)c1	223776441	DGSKKAQTAMKJOJ-UHFFFAOYSA-N	500.577	3.021	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCO2	224725945	CAZZQLPHUGIHBH-KRWDZBQOSA-N	568.490	3.276	0	40	KGAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224761876	GZQJQZRSUCPTQI-VWLOTQADSA-N	533.650	3.386	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225157159	VNABOYGVIJPXTB-JOCHJYFZSA-N	506.644	3.081	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225164103	BFDUPQDPHNFSCJ-DLBZAZTESA-N	506.024	3.207	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225435544	JWVKFVPFIAYLRE-QFIPXVFZSA-N	524.083	3.491	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225537612	QLSCSWUTDMTZPR-HHHXNRCGSA-N	535.666	3.350	0	40	KGAB	
Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CC(=O)O)Cc1ccccc1Cl	257217605	CZSDOZCBRVCBAE-UHFFFAOYSA-N	503.987	3.223	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260759692	FPENUDBFNMYPCZ-HXUWFJFHSA-N	501.649	3.246	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260800040	ONQFGTRMGORZRR-HXUWFJFHSA-N	501.649	3.246	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(CN4CCOCC4)cc3)Oc3cc(C)ccc32)cc1	260892574	ZWICDLXSKMNPBW-MUUNZHRXSA-N	551.665	3.109	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	260900827	DWPHYIHGYHFLFZ-MSOLQXFVSA-N	510.056	3.447	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)C(=O)Nn1c(C(=O)Nc2ccc(F)cc2)cc2cc(Br)ccc21	408578091	SVSXCDZICQOPDJ-KRWDZBQOSA-N	503.328	3.161	0	40	KGAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n21	408946262	IJFCZJFPHSKQJD-RZXXJPOTSA-N	528.428	3.353	0	40	KGAB	
O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	409027931	GLVUDERLOQBUEZ-GDLZYMKVSA-N	618.737	3.319	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)cc2)cc1	409334865	WTFYUVOVLHEOJB-UHFFFAOYSA-N	566.057	3.423	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2C)c1	409378281	OMIAZCCNBLBIDM-PKTZIBPZSA-N	507.495	3.487	0	40	KGAB	
Nc1nccc(Oc2ccc(NC(=O)c3cn(CO[P@](=O)(O)OCC(N)(CO)CO)cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl	504596308	QPFPEXKJGICONN-UHFFFAOYSA-N	681.973	3.242	0	40	KGAB	
COc1cc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)ccc1O	6134116	YWRUKKYVAWSYEX-OAQYLSRUSA-N	511.604	3.089	0	40	KGAB	
Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12	8918250	IBWNNXVKFROASK-CHJDUVSTSA-N	518.610	3.341	0	40	KGAB	biogenic
CCOC(=O)c1sc(NC(=O)[C@H](CC)OC(=O)[C@@H](CCSC)NC(=O)c2ccccc2)nc1C	9600836	QFOSXILVUVZEBR-SJORKVTESA-N	507.634	3.440	0	40	KGAB	
COc1ccc(CCN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)[C@@H](C)C(=O)NC(C)(C)C)cc1OC	12476461	BJLLVAQZOOFPPL-KRWDZBQOSA-N	529.041	3.385	0	40	KGAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1	13541434	ZGGQPJGOFVZUNC-MSZDEVHKSA-N	509.896	3.492	0	40	KGAB	
CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)ccc1OC	13679894	LQCRMIVAGOFNPM-UHFFFAOYSA-N	503.602	3.355	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)N[C@H](C(=O)O)C(C)C	15959823	JYLPFANNGTZEQO-JAYJDBRPSA-N	530.625	3.394	0	40	KGAB	biogenic
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](OC(=O)c5cccnc5)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	28862157	KZDOGGYMASNQGM-SBQWKNPYSA-N	509.599	3.158	0	40	KGAB	biogenic
O=C(Cn1c(=O)n(CCCCC(=O)NC2CCCCC2)c(=O)c2ccccc21)NCCc1ccccc1	45898451	YJQANXNPPFLTFA-UHFFFAOYSA-N	504.631	3.141	0	40	KGAB	
CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)sc2cc(F)ccc21	100873524	ZDIHTKLFXPFYPL-PNHLSOANSA-N	564.661	3.082	0	40	KGAB	
O=C(CCn1c(=O)c2sccc2n(CC(=O)Nc2ccccc2F)c1=O)NCCc1ccc(Cl)cc1	101320140	UGFNUBYLIDXBIL-UHFFFAOYSA-N	528.993	3.405	0	40	KGAB	
COc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Br)c(OC)c3)[C@@H](C)C2)ccc1Br	101454683	RZWWUVWUDYDKAW-ZDUSSCGKSA-N	598.335	3.313	0	40	KGAB	
COc1ccc(C(=O)N[C@@H](NC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)C(Cl)(Cl)Cl)cc1	104150548	OAQRMMADAQQUII-RCDCFZSISA-N	529.877	3.277	0	40	KGAB	
Cc1nnc(SCC(=O)NCc2cc(C)c(O)c(C)c2CNC(=O)CSc2nnc(C)s2)s1	104156147	DKFSNIZATDTXAA-UHFFFAOYSA-N	524.719	3.146	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222594454	BGOCBYFPDGQZRJ-NRFANRHFSA-N	527.062	3.424	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224106615	FHUCPJDJRYPGSV-IBGZPJMESA-N	506.068	3.479	0	40	KGAB	
CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccco1)c1ccccc1)S(C)(=O)=O	260714647	DNCVEUIAEXXEDX-QHCPKHFHSA-N	504.008	3.211	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1	408656711	OCBNQQSIIOADPF-LLVKDONJSA-N	514.749	3.331	0	40	KGAB	
C[C@H](C(=O)Nc1ccccc1C(=O)NCCc1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704000	ICKRBHKBXHGXEQ-LJQANCHMSA-N	523.611	3.224	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1cccs1	408859287	SAOQRQMMFNSPDE-YHHBSCGTSA-N	556.669	3.188	0	40	KGAB	
CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n21	408970292	FIYUVWZHRKAQSL-FJWZAKCXSA-N	633.517	3.309	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408989261	SZTFCOZNDFOHQQ-GJFKPFFXSA-N	536.606	3.131	0	40	KGAB	
CCOC(=O)Oc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1OC	409012143	HSPFZHQJMRZZNB-OGRZUZBBSA-N	626.684	3.376	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(I)c1OCC(=O)O	409030029	BREPMANZANFJQF-BXDIUNCMSA-N	648.475	3.265	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409119481	UHBMNMQGCZWFLV-KZYHYKASSA-N	565.607	3.011	0	40	KGAB	
COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CC(=O)N2CCCC[C@H]2C)c2ccc(Br)cc12	409137206	UPGNOFDIFHPASO-RKQRPNFGSA-N	547.475	3.378	0	40	KGAB	
Cc1nn(C)c(C)c1CCC(=O)N1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CCCCC2)C1	585287595	ZFPZDMZVMCGEEL-MHZLTWQESA-N	500.615	3.188	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(CCCN3CCOCC3)[C@H](C(=O)NC3CCCCC3)c3cccs3)n2)o1	888483	QOPOBJFUIBWIFL-VWLOTQADSA-N	555.705	3.044	0	40	KGAB	
COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2cc(OC)c(OC)c(OC)c2)n1	1372750	NAHVWQYCTWOBBE-UHFFFAOYSA-N	518.530	3.266	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(F)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4425940	KSGPMKWMLQWNHQ-MZCDCCSRSA-N	586.521	3.061	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	6488155	UCJKPUXLTNCTCC-BJJGPXNVSA-N	557.422	3.298	0	40	KGAB	
CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1	12541908	SHXCRJCBMNTQJB-LJQANCHMSA-N	509.584	3.473	0	40	KGAB	
CC(=O)N[C@H](Cc1cccc(C)c1)C(=O)NC1CCN(c2c(Cc3ccccc3)c(C)nc3ncnn23)CC1	13565548	KGZLUQLMBNIKLF-HHHXNRCGSA-N	525.657	3.164	0	40	KGAB	
CCCCNc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1	14358543	MWMKRGXQHRNITK-UHFFFAOYSA-N	510.682	3.432	0	40	KGAB	
Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1C	19826603	DTABFTFGBITGHU-JYFHCDHNSA-N	517.609	3.361	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@@H](c1ccc2ncccc2c1)N1CCN(c2nc3ccccc3s2)CC1	20098327	GWEGXTCQZLTVTL-XMMPIXPASA-N	514.615	3.306	0	40	KGAB	
C[C@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(S(C)(=O)=O)cc1	59984952	RCFJKVHCPXCXNQ-KRWDZBQOSA-N	548.614	3.073	0	40	KGAB	
COC(=O)[C@]1(CCSC)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21	95546353	NUGKYDROHPXWAX-QSGNWFJVSA-N	526.611	3.021	0	40	KGAB	
Cc1ccccc1CCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@H](C(=O)NC[C@@H]1CCCO1)c1nc2ccccc2n1C	100341374	JWVHUUCYDAQGCM-NGQVCNFZSA-N	629.739	3.134	0	40	KGAB	
CSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccc2c(c1)OCO2	101418708	BAWDCSILHNOUQY-HCYUJWNOSA-N	527.668	3.318	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2cc(Cl)ccc2OC)cc1OC	113933230	JTALPGVNXKIIPP-UHFFFAOYSA-N	533.990	3.299	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)c(C)cc1Br	139097475	QNKVVQNMLPLQAJ-AWEZNQCLSA-N	522.783	3.395	0	40	KGAB	
COC(=O)c1ccc(CS(=O)(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1	216306714	SGMPRDYLUIMYTF-UHFFFAOYSA-N	512.584	3.405	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222595783	FSHRIRPDPSRUKU-XUZZJYLKSA-N	502.681	3.064	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCCCOC(C)C)cc1	222872629	FOFNCECKODYPSP-OAQYLSRUSA-N	535.682	3.405	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223169751	ONGQYBSQNLCZDE-NRFANRHFSA-N	506.644	3.161	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223365170	MVFGMQKJGVDXTH-GOSISDBHSA-N	512.415	3.081	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223509310	LJHDYNBOHMIJPU-NRFANRHFSA-N	539.654	3.453	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223983898	UMAIESAFGKVNDG-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224284411	KCEQKLJGQDYJLY-HXUWFJFHSA-N	510.056	3.367	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2	224666311	IYXXMHRXWYLJMB-FQEVSTJZSA-N	529.659	3.438	0	40	KGAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224971735	HQOCRHGSPVRCFM-RUZDIDTESA-N	569.655	3.485	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	225531665	IJNBKLUXXPCMBI-SFHVURJKSA-N	509.625	3.040	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225588787	XRKDQVIUUHCFAP-AREMUKBSSA-N	540.661	3.133	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1	226008088	YPKGFSUIOWUQKS-UHFFFAOYSA-N	519.620	3.214	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	226022356	SKHWQGCSDFQYPD-XMMPIXPASA-N	512.559	3.292	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)c1	226049640	NIJFREHZBXWQHQ-UHFFFAOYSA-N	517.629	3.054	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)C2CCCCC2)cc1Cl	226051652	BZTWGAKUQASCRQ-UHFFFAOYSA-N	558.122	3.075	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)CC2)cc1	226074902	ABUQLCRVVKZEOL-NDEPHWFRSA-N	563.676	3.249	0	40	KGAB	
CN1CCN(C(=O)C[C@@]2(COc3ccccc3)CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)CC1	257200229	ACMYTCFPQRRPJS-VWLOTQADSA-N	506.068	3.354	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260813210	VBDKJENYOQLBKR-HXUWFJFHSA-N	529.659	3.008	0	40	KGAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1	260863201	XBBJSPMUCMTVHM-XMMPIXPASA-N	519.664	3.194	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	260925931	HBPYCSZZJSBDBW-UXHICEINSA-N	517.648	3.212	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	408981519	IBYVDFARVOFMKC-JGZDWKDESA-N	589.464	3.292	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409038224	OVKGSYVITZDYNY-GWXSLXSZSA-N	589.670	3.241	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409171977	ABKLGBPDCCIZLG-CLNXTWJPSA-N	653.201	3.393	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCC(=O)Nc3ccc(C)cc3)C2=O)o1	409401347	XEKXRYMVPDWYLL-MOSHPQCFSA-N	519.510	3.494	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc2)cc1OC	409412402	WCBIISOZBVTUEE-UHFFFAOYSA-N	525.627	3.500	0	40	KGAB	
COc1cc([C@@H](CC(=O)NC[C@@H](c2cc(OC)c(OC)c(OC)c2)N(C)C)c2oc(C)cc(=O)c2O)ccc1O	604405588	RGLHLKJIFMRJLU-UXHICEINSA-N	556.612	3.335	0	40	KGAB	biogenic
Cc1ccc(-c2nnn(CC(=O)N(CCCN3CCOCC3)[C@@H](C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)o1	886377	YQWHGGSMMGCCPO-HHHXNRCGSA-N	567.666	3.122	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)o1	888645	AYGQZCIDRBGDRH-CUNXSJBXSA-N	576.585	3.222	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)C(C)C)c1	2633630	INUVMWXOWPRACY-OAQYLSRUSA-N	548.687	3.130	0	40	KGAB	
COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc(OC)c(OC)c1OC	2797093	LBZAIVLDHMPORJ-UHFFFAOYSA-N	513.543	3.443	0	40	KGAB	
COc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1	6156970	QKLHIECHHVQKFZ-QHCPKHFHSA-N	548.600	3.067	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc3ncccc3c2)cc1OC	6162715	GEFCYDXZWGUNIU-DFBJGRDBSA-N	590.662	3.073	0	40	KGAB	
COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	6238798	TXGKHXMQXFGQCA-UHFFFAOYSA-N	506.536	3.435	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1cccc(OC)c1	8439007	YGUMHMBRZBQAEE-XJSUGRSLSA-N	571.655	3.374	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1	12477300	PRTBIJBDCNLIKF-LADGPHEKSA-N	508.598	3.451	0	40	KGAB	
O=C(COC(=O)c1cc(Cl)cc(Cl)c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	12581592	SAALTRAGZHUPQW-UHFFFAOYSA-N	507.779	3.463	0	40	KGAB	
CSCC[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O	12884686	GOGBISIOENUUHM-SFTDATJTSA-N	533.691	3.269	0	40	KGAB	biogenic
CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1	15934708	ABBBTFKZOLNWIP-UHFFFAOYSA-N	513.641	3.049	0	40	KGAB	
CC[C@H](C)c1ccccc1N1C[C@H](C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)CC1=O	15934922	DQJRTHFUHHFSFG-RBUKOAKNSA-N	515.632	3.221	0	40	KGAB	
CC[C@@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCc3ccc(OC)cc3)C(=O)N12	20642853	CUGSFESPAJIWKG-VGSWGCGISA-N	521.643	3.398	0	40	KGAB	
Cc1cccc(NC(=O)CSCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)c1	24764322	BLJGGPVCQWRDFR-UHFFFAOYSA-N	521.661	3.114	0	40	KGAB	
CCOC(=O)c1c(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CC[C@H](C)C2	35529779	BOEMOXCLQWFBLN-JKSUJKDBSA-N	525.718	3.445	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(CCN3CCOCC3)[C@@H](C(=O)NC3CCCCC3)c3ccc(C)cc3)n2)cc1	100289636	KDBHIDYZKRNIIG-GDLZYMKVSA-N	559.715	3.308	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccs5)sc4n3)CC2)cc1	102649960	WMEVTGBEHLZRGB-UHFFFAOYSA-N	524.628	3.406	0	40	KGAB	
COCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222864863	FGGVBMAGJCGJIC-LJQANCHMSA-N	561.607	3.324	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222892657	XRUYKQHRMXJRMS-OAHLLOKOSA-N	519.973	3.331	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225066241	RWNDAGRUNJUOGN-WOJBJXKFSA-N	519.664	3.110	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225727527	ZJQNEWWFHXCELR-JOCHJYFZSA-N	519.664	3.110	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1	226083525	NWTKEQORCHYBCA-INIZCTEOSA-N	544.493	3.047	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260741657	AZNGTUHYGAXVOG-GOSISDBHSA-N	517.623	3.270	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260972068	MTBNDLWMIVVGPW-MSOLQXFVSA-N	527.062	3.424	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	261002393	RWNDAGRUNJUOGN-PMACEKPBSA-N	519.664	3.110	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	261016878	VLLAJMPXWAHVLR-RDPSFJRHSA-N	561.701	3.345	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	261017924	VTGHXHGPFLFVRJ-SFTDATJTSA-N	503.665	3.428	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	261045728	ZIXYDCDTYNYTBF-ROUUACIJSA-N	510.056	3.447	0	40	KGAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1	408655731	LWUCAQIUBOSVPJ-CQSZACIVSA-N	522.783	3.340	0	40	KGAB	
CCOC(=O)C(Sc1nc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2s1)C(=O)OCC	408750531	OKQYDJKCKSVKOP-SYWGBEHUSA-N	504.586	3.345	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@@H]3C(=O)NC(=S)N(c4ccc(C)c(C)c4)C3=O)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409035010	RQCOSONGIVCESI-BVDUUDIHSA-N	662.790	3.227	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1ccc(Cl)cc1	409118740	NWAZPCCDOBEYDG-HQMFNGAOSA-N	514.390	3.427	0	40	KGAB	
COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4\C(=O)N(C(C)C)c5ccccc54)c(=O)n32)c1	409162750	ZVGYWBBJYYZGAT-ZCCPQQFYSA-N	561.660	3.329	0	40	KGAB	
CCc1nccn1CCOc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)ccc1OC	585273682	TVTODMASROSUIB-PMERELPUSA-N	536.673	3.316	0	40	KGAB	
Cc1ccc2nc(CNC(=O)[C@@H]3CCC(=O)NCCCCCOc4ccc(Cl)cc4C(=O)N3)[nH]c2c1	643571147	ZTEATNRKZYMJGX-FQEVSTJZSA-N	512.010	3.399	0	40	KGAB	
CCOc1ccc2nc(SCC(=O)N3CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(=O)COC)C[C@@H]3CC(C)C)sc2c1	643913358	SJHROAIFMZEFSG-FZYNUTEISA-N	641.853	3.053	0	40	KGAB	
CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1	10708763	JVJVVLIIIUDCDK-OAHLLOKOSA-N	508.647	3.149	0	40	KGAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)c(C)c1	12473237	BHOUEIRDBOGHQT-XMSQKQJNSA-N	525.606	3.263	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CCCC2)c(OC)c1	12480262	KBCMWUTURLOWLG-ZBLYBZFDSA-N	521.618	3.256	0	40	KGAB	
Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)c1	30850680	JMHLBTSPVMMREI-GOSISDBHSA-N	502.618	3.292	0	40	KGAB	
Nc1nc(N2CCC(Cc3ccccc3)CC2)nc2c1[C@H](C(=O)Nc1ccc3c(c1)OCO3)CC(=O)O2	66087423	TWNRSAWMUXMJQV-LJQANCHMSA-N	501.543	3.278	0	40	KGAB	
COc1ccccc1N1CCN(C[C@H](O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)CC1	71279174	PIZIWNRDGLBPOT-QFIPXVFZSA-N	511.644	3.082	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)cc1OC	100335746	BWDNKADTLLMLJV-JCOAXYOVSA-N	615.643	3.450	0	40	KGAB	
COc1ccc(C(=O)N2CCc3ccc(NS(=O)(=O)c4ccc(NS(C)(=O)=O)cc4)cc32)cc1	223019977	JOAIFJVOCWPOQF-UHFFFAOYSA-N	501.586	3.070	0	40	KGAB	
Nc1ccc(S(=O)(=O)N2C(=O)c3ccccc3N(S(=O)(=O)c3ccc(N)cc3)C(=O)c3ccccc32)cc1	223813322	JXQWTOUTAMXREH-UHFFFAOYSA-N	548.602	3.236	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	224013480	RUBNLSBUKZZHGF-OAQYLSRUSA-N	539.654	3.453	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224902440	YODFAOVKLJAADQ-DEOSSOPVSA-N	503.665	3.204	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225148158	NIEDFPXUPPFPKK-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225321791	JLPLGXJNOANPBL-IBGZPJMESA-N	526.442	3.472	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1OC	225421689	MVMSKKSQXRJPHQ-UHFFFAOYSA-N	511.600	3.179	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225542266	OEZHHBDRTSFXGU-SFHVURJKSA-N	510.056	3.365	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225548829	MBLSUQIGMFZNEQ-NFBKMPQASA-N	520.671	3.469	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225650605	SCXZPFAAKDYHGD-FDDCHVKYSA-N	507.628	3.322	0	40	KGAB	
CN(CC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1)C(=O)OC(C)(C)C	257329696	XLBRBRQMVXLOCG-RXVVDRJESA-N	510.031	3.052	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	260876902	BQHLXWSBFZSGED-LEWJYISDSA-N	503.665	3.492	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260880187	HXUDBGAXPGZHOE-OAQYLSRUSA-N	503.665	3.083	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	260982086	OHGMAOJLQBNPLX-MBSDFSHPSA-N	507.628	3.322	0	40	KGAB	
CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@@H](C)O)CC2=O)cc1	408581847	UTANTPKHVRTONA-SJLPKXTDSA-N	532.435	3.187	0	40	KGAB	
Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408676943	PABRRYGEJUMRQR-UHFFFAOYSA-N	523.611	3.248	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C\c3cccc(OCC(=O)O)c3)c2=O)=N1	408833841	VNZXXXGDZAPKMI-WDONWYDGSA-N	536.606	3.051	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)ccc1Cl	409152487	FNIYFWOXHCSZPU-CIAFOILYSA-N	574.011	3.039	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1	409250738	MSVJZXKGLVGIEF-UHFFFAOYSA-N	556.593	3.419	0	40	KGAB	
COc1cc(CN(C)C[C@H](O)Cn2c(C(F)(F)F)nc3ccccc32)ccc1OCCN1CCOCC1	585272028	IOXXXNWUWIQAFX-FQEVSTJZSA-N	522.568	3.268	0	40	KGAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(F)c(F)c(F)c3)C2)cc1OCCCn1ccnc1C	585286896	JYRAAUKUGHTRKE-BDYUSTAISA-N	535.563	3.463	0	40	KGAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	6821972	SHGMFQZONLWRBB-DVECYGJZSA-N	567.668	3.087	0	40	KGAB	
Cc1ccc(C)c(N(C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC(C)(C)C)c1	12708771	PHWBVFFETOFDOU-QCNWMPOZSA-N	515.632	3.056	0	40	KGAB	
Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)cc1C	30859795	FAWHDVSTVCMYMN-SFHVURJKSA-N	502.618	3.292	0	40	KGAB	
COc1ccc(OC)c(NC(=O)[C@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)c1	70680571	OUVMHTRJLYGUCD-OAHAWELDSA-N	539.544	3.461	0	40	KGAB	biogenic
CCN(C(=O)COC(=O)c1ccccc1OCc1cccc(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	97982529	LWKQIFIONMXFIQ-UHFFFAOYSA-N	542.592	3.264	0	40	KGAB	
O[C@@H](CN1CCN(C[C@H](O)Cn2c(C(F)(F)F)nc3ccccc32)CC1)Cn1c(C(F)(F)F)nc2ccccc21	98048155	BYNFJCKUSSLWES-ROUUACIJSA-N	570.538	3.463	0	40	KGAB	
COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)c(OC)c3)[C@H](c3ccccc3)[C@@H](C(=O)N(C)C)[C@@H](O)[C@@]21O	100058108	SKYJJPBOOAAPMV-KKPOPCGDSA-N	535.593	3.059	0	40	KGAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	100226318	RCVGFWVKSHJDMV-YJADQXIJSA-N	618.506	3.008	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCCO3)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1N	100272570	MSNGVIFIQNYJHF-HXUWFJFHSA-N	527.628	3.104	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)c(OC)c1	100335641	TVFRNHSCXNXDOA-LGGPFLRQSA-N	573.606	3.247	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222572722	CVLYLHXUZMISTL-NRFANRHFSA-N	540.082	3.455	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222820350	HTDQQMKEFYOKFI-QFIPXVFZSA-N	519.664	3.110	0	40	KGAB	
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1	223208533	RWIIRKGCBMVNJB-NDEPHWFRSA-N	503.618	3.457	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223436232	WFCBBIGSRBXMSA-VWLOTQADSA-N	569.655	3.139	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223923488	KHPPMFGQOFZBST-KRWDZBQOSA-N	557.486	3.145	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	224099705	AKNMRFOUKIIFBP-NRFANRHFSA-N	543.686	3.133	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224431809	AEIMXPQVSRNNJD-LJQANCHMSA-N	526.442	3.472	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225349575	OCABTPGEVXJBST-LJQANCHMSA-N	526.442	3.472	0	40	KGAB	
Cc1ccc2nccc(N3CCC[C@](O)(CN(C)C(=O)c4ccc(OCCN5CCCC5=O)cc4)C3)c2n1	257311278	UITMUGJHJOSKJC-LJAQVGFWSA-N	517.630	3.043	0	40	KGAB	
COC(=O)[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H]4CC[C@]5(C)[C@H](C(=O)CO[C@H]6O[C@@H](C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]6OC(C)=O)CC[C@@H]5[C@@H]4CC[C@@H]3C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	257349774	RAIBITXWBRGLTR-XHGUXXDZSA-N	967.024	3.002	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	260909226	FPVIGBGBYAALMQ-YKSBVNFPSA-N	503.665	3.226	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)cc(C)cc2C)C1	408593273	NDNLIYFUAFBFQV-SFHVURJKSA-N	504.605	3.455	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCc3ccc4c(c3)OCO4)C2=O)o1	409401327	WVMRSIDZOSJSOB-WQRHYEAKSA-N	506.467	3.475	0	40	KGAB	
CC(=O)N1CCCN(C)CCN(C(=O)CCc2cc([C@H]3CCCN3C(C)=O)nc(C)n2)Cc2ccccc21	643554435	SRSWFKBELPBEQK-MUUNZHRXSA-N	520.678	3.118	0	40	KGAB	
COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)c2ccccc2Cn2ccnc2)Cc2ccccc21	643557983	DDYFOMXMDXAMFA-UHFFFAOYSA-N	545.684	3.438	0	40	KGAB	
COc1cccc([C@@H]2[C@@H](C(C)C)CN(C(C)=O)C[C@H](OC)[C@@H](O)[C@@H](O)COCCCCN2Cc2ccccn2)c1	643913310	QILNFIPJYYHTCS-NBCLCUQJSA-N	557.732	3.301	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)o1	888632	BNUAEQPOJXPQIF-HYBUGGRVSA-N	522.537	3.039	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	1334438	DIAMKHBJOZAPMQ-MHZLTWQESA-N	546.628	3.291	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1OC	6074835	OGHOTYBHRUWONH-FQEVSTJZSA-N	529.594	3.283	0	40	KGAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)c2)cc(C(=O)OC)c1	6088709	SZBULODHCSDODM-RUEWIVCDSA-N	544.969	3.026	0	40	KGAB	
COc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1OC	6134444	DXCGFSXBUYNZNH-QFIPXVFZSA-N	525.631	3.392	0	40	KGAB	
CCOCCCN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCC(C)C)c1ccc(Cl)cc1	6600039	AOYYDGNVXZCLKD-IBGZPJMESA-N	510.060	3.250	0	40	KGAB	
CCOc1ccccc1N1C[C@H](C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)CC1=O	12539740	DJJCVTHRHNDOSM-GOSISDBHSA-N	501.605	3.260	0	40	KGAB	
CCCCn1c(O)c([C@@H]2c3cc(Cl)cc(Cl)c3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c(=O)[nH]c1=O	13576679	PFEMFISCRWIGCS-AWEZNQCLSA-N	523.373	3.285	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC[C@H]2CCCO2)c2c[nH]c3ccccc23)c1N	38145856	ISXOASUSTHRTDQ-ZHRRBRCNSA-N	536.589	3.128	0	40	KGAB	
O=C1C[C@H](C(=O)Nc2ccc3c(c2)OCO3)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1	38828131	JCSCQHBNFANYBY-IBGZPJMESA-N	501.543	3.022	0	40	KGAB	
COCCO[C@H]1[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@H]1O	81169127	WIPCVBQXKBWNRC-TWXNZYBRSA-N	618.683	3.161	0	40	KGAB	
COc1ccc(OC)c(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)Nc2ccc(F)cc2)c1	97985185	QCWBRRJMPGHAHL-UHFFFAOYSA-N	670.745	3.105	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1F	100294724	KPOGINVNTWVCRZ-GSAPITJQSA-N	531.606	3.112	0	40	KGAB	
Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	102101417	IWTBIISJSZHVSJ-NDEPHWFRSA-N	539.680	3.058	0	40	KGAB	
Cc1ccc(NC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cccc(N)c2)cc1S(=O)(=O)N1CCCCC1	102927157	DCTZNGIEAMTWCT-UHFFFAOYSA-N	586.692	3.348	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	222790877	XCWKTIRIMFDHRK-NRFANRHFSA-N	569.680	3.379	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@@H](C)C(=O)NCc2ccco2)cc1	222965258	GITWGGFDPNEAKW-FQEVSTJZSA-N	539.654	3.395	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](Cc2ccccc2)C(=O)NC[C@H]2CCCO2)cc1	223223301	YMYLQWZVJUNLGE-BHYZAODMSA-N	651.782	3.030	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223485452	NTRVWXRAQKLYEV-HXUWFJFHSA-N	519.664	3.194	0	40	KGAB	
CCOc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(SC)cc1	224451743	ZTKCJUFHQKPUBX-UHFFFAOYSA-N	649.813	3.219	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@H](Cc1ccccc1)C(=O)NC(C)C	224780564	VUATVXSSWJUSBX-RUZDIDTESA-N	533.650	3.304	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224836517	OUHPJDXGAMPRBW-SFHVURJKSA-N	538.066	3.211	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	225399604	DKJPMABZXZCWMM-QHCPKHFHSA-N	503.665	3.412	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225590389	LGZKBDQDJKMHBN-AREMUKBSSA-N	507.656	3.310	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225720595	HIVHRUMRTVFTLT-LJQANCHMSA-N	553.523	3.251	0	40	KGAB	
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([C@H](C)C(=O)O)C(=O)[C@@H]23)cc1	245229107	NICFSLOKLZZXOT-RRMVJKJHSA-N	527.668	3.229	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4OC)CC3)CC2)cc1C	408561453	SQDWLGUWFRXHPB-UHFFFAOYSA-N	501.649	3.152	0	40	KGAB	
COc1ccc(NC(=O)c2cc3cccc(OC)c3n2NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1	408601923	CIZOBEIPQSXKHE-UHFFFAOYSA-N	516.510	3.026	0	40	KGAB	
CCCOC(=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	408684407	JXXLKCSLAUODPC-MQQADFIWSA-N	502.523	3.360	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408926346	TXHIMYIYWDOUDG-OFHGOEMBSA-N	542.997	3.198	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035726	QDHCKOQGGIWIJX-HTCWZNLXSA-N	580.659	3.148	0	40	KGAB	
Cn1c(O)c(C(c2ccc(Cl)c(Cl)c2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	409096588	KAEIKAHDFHBRNR-UHFFFAOYSA-N	501.417	3.118	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409108736	XQIUKBZZEDTRAI-WKDXJHLXSA-N	594.671	3.364	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@H]1c1cccc(OC)c1	409158417	OMPUMAHBYBULER-SRKIZSPNSA-N	500.523	3.408	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCc3ccc(C(=O)O)cc3)C2=O)o1	409399692	LVTOYCQPRRFGAT-UNOMPAQXSA-N	506.467	3.445	0	40	KGAB	
COc1ccc(CCNC(=O)[C@H]2Cc3cc(NC(C)=O)ccc3N3C[C@H]4C[C@H](c5cccc(=O)n5C4)[C@H]23)cc1OC	1547204135	FNUYHEOYZMASJT-ILGDOQRJSA-N	556.663	3.347	0	40	KGAB	
C[C@@H]1CC[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]6O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	2332242923	DWKCNDMXGMPPQQ-RKUABAPSSA-N	664.833	3.093	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(O)cc3)n2)o1	903819	UFMYSKWOPLGHFD-RCZVLFRGSA-N	516.558	3.017	0	40	KGAB	
CCc1cccc(C)c1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl	3379834	GAPBHJMPSNLTTA-UHFFFAOYSA-N	503.802	3.434	0	40	KGAB	
Cc1c(NC(=O)[C@H](C)OC(=O)[C@H]2CS[C@@]3(c4ccc(F)cc4)CCC(=O)N23)c(=O)n(-c2ccccc2)n1C	3382380	UAGUUJAZAFUUQH-NWBLWUIWSA-N	538.601	3.085	0	40	KGAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)c2C(N)=O)C1	4177799	GTYRRWBZIJNGSP-IYBDPMFKSA-N	548.687	3.281	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCCN3CCOCC3)cc2c1	6196696	IRFWTHUIPZSWIU-UHFFFAOYSA-N	538.670	3.255	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)o2)c1	12530082	CLEWWGLXXJEKBS-UHFFFAOYSA-N	502.574	3.073	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)c(OC)c1	12714647	BMGCODWNPVYOHH-NRFANRHFSA-N	527.603	3.190	0	40	KGAB	
c1ccc2[nH]c(N(CCCN3CCOCC3)Cn3c(NCCCN4CCOCC4)nc4ccccc43)nc2c1	20635031	WSQUQXBWOLMZOW-UHFFFAOYSA-N	532.693	3.233	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCN(c2ccc(F)cc2)CC1	22246917	STJAREJQODFWGH-XMMPIXPASA-N	511.619	3.381	0	40	KGAB	
COc1cccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)c1	38140794	YRLNDXMDFNJTSG-JOCHJYFZSA-N	537.642	3.218	0	40	KGAB	
COCCCOc1cc(C[C@H](C[C@H](N)[C@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC	43773460	UXOWGYHJODZGMF-WSOYEBOPSA-N	551.769	3.294	0	40	KGAB	biogenic
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2)cc1C	59838775	AYVCVWPXNMUOFJ-QHCPKHFHSA-N	563.742	3.285	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)cc1OC	100309769	AJUJPNFPAWKTPY-CYFREDJKSA-N	567.668	3.142	0	40	KGAB	
COc1ccc2cc(CN(CCN3CCOCC3)[C@@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2c1	100382896	UKXQISLUEQLFPQ-MUUNZHRXSA-N	545.688	3.297	0	40	KGAB	
O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21)Nc1ccc(Br)cc1	101078489	ZXRGPEPAPCLVSO-CVEARBPZSA-N	507.142	3.144	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](SCCOc2cc(C)ccc2C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	101574837	QXPOLRQVWRQQAQ-QJEZIUSSSA-N	540.631	3.314	0	40	KGAB	
CNS(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCC3)c(S(=O)(=O)Nc3ccccc3OC)c2)c1	102996495	RTAHZUQCDHJBCU-UHFFFAOYSA-N	544.655	3.257	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	103042406	BSAIRZKOWYGSKB-KOEQRZSOSA-N	595.678	3.198	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	103903779	JGWKUCGDZASYDJ-PRWBYUBPSA-N	576.469	3.237	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222490184	LJPXOHWYAVIROD-QFIPXVFZSA-N	517.648	3.212	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223085524	DKKDJHGIFATXGE-OAQYLSRUSA-N	524.481	3.385	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223501426	UFTAFFVRGJXTLH-JOCHJYFZSA-N	532.707	3.258	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223904408	MVVNACBNYZJWFC-KRWDZBQOSA-N	570.506	3.176	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224434616	XCNNGSHZRWHENV-NRFANRHFSA-N	503.665	3.268	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225127430	IYEWYQNZFOMWSX-NDEPHWFRSA-N	566.724	3.473	0	40	KGAB	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](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	257527086	QWPXBEHQFHACTK-OZPDRWNKSA-N	565.063	3.117	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(CN4CCOCC4)cc3)Oc3cc(C)ccc32)cc1	260892335	YEWLPGNNWZPQNM-MUUNZHRXSA-N	535.666	3.408	0	40	KGAB	
CC(=O)c1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)c1	408654661	KSXIYNPRZIWHKJ-QHCPKHFHSA-N	513.550	3.083	0	40	KGAB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)C2=O)cc1	409196726	WOCVYKAEZZWBKO-JLPGSUDCSA-N	569.636	3.397	0	40	KGAB	
COc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	891240	LMWFKVZHDWNNGM-UHFFFAOYSA-N	524.643	3.229	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1	6130425	XXUPYJNCCSPELT-LJQANCHMSA-N	564.620	3.478	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(C)o2)c(OC)c1	12715278	JBWNXWUYKHPFAM-IBGZPJMESA-N	515.592	3.046	0	40	KGAB	
CNS(=O)(=O)c1cc(/C=C/C(=O)OCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)ccc1OC	13016914	VSFHOCARTAFYIW-OQLLNIDSSA-N	508.552	3.295	0	40	KGAB	
COc1ccccc1CN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	15958595	BHRQPLVUCJKWAD-YXMNTCDSSA-N	506.562	3.340	0	40	KGAB	biogenic
COc1cc(OC)c(NC(=O)[C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1Cl	16033445	RAMCGARIHPCXDH-MRXNPFEDSA-N	524.039	3.210	0	40	KGAB	
CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	20150738	OBCJDPSTAIYPLP-NLJXWPIHSA-N	524.570	3.027	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)c2cc(Cl)ccc2OC)cc1OC	20239359	JZZNEGCAZYUBRV-UHFFFAOYSA-N	505.980	3.273	0	40	KGAB	
O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1	32719568	HNXVAOYYNVEOIX-UHFFFAOYSA-N	508.987	3.186	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1	38771796	CZDYZIBHFQXFPB-UHFFFAOYSA-N	503.602	3.435	0	40	KGAB	
Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1S(=O)(=O)N1CCOCC1	66166887	AUHNHCUWYZUWPA-UHFFFAOYSA-N	563.742	3.353	0	40	KGAB	
Cc1ccccc1-n1c(SCCS(C)(=O)=O)nnc1-c1cn(CCS(C)(=O)=O)c2ccccc12	95462709	MZSPEDNPUUVRMH-UHFFFAOYSA-N	518.686	3.379	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H](c2ccc(C)o2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1	100324818	AWEYCXMOWVEEON-HSZRJFAPSA-N	533.610	3.434	0	40	KGAB	
CSCC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)O	101384400	TXEVBOKTOMFKQV-ZSYWTGECSA-N	501.690	3.171	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H]([C@H](O)c4ccc(Cl)cc4)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC	103515621	WTUMFIBVVMVIOG-RABSFCNQSA-N	562.022	3.054	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	222760437	UJECZZJVKMJSSH-IBGZPJMESA-N	519.664	3.110	0	40	KGAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223483113	GHLSDRZOXHFDJF-RUZDIDTESA-N	553.681	3.495	0	40	KGAB	
CN(Cc1nc(-c2cccc(Cl)c2)no1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224277276	RRCYKBKXERRMKY-UHFFFAOYSA-N	520.995	3.366	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224825220	BIUAUTCAIDPXFP-KRWDZBQOSA-N	526.055	3.067	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225427985	DEVXMVJOYGSFJQ-LJQANCHMSA-N	543.617	3.202	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225453100	ATSKOECDUCMGSU-CQSZACIVSA-N	546.871	3.040	0	40	KGAB	
S=C(NCc1ccc2c(c1)OCO2)Nc1nc(N2CCOCC2)cc(N2CCc3ccccc3C2)n1	226012363	UTQOSLQHKKZMTD-UHFFFAOYSA-N	504.616	3.091	0	40	KGAB	
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@H](O)[C@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@H]([C@H](O)[C@]12OC(=O)c1ccccc1)C3(C)C	252516074	PXNPSIHXYBRHBK-ZMLYTHFYSA-N	811.881	3.165	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260877817	GZXHEUNJMXENJZ-OAQYLSRUSA-N	533.691	3.440	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260994657	QMJNAAPUXHPTNG-RTWAWAEBSA-N	503.665	3.410	0	40	KGAB	
COc1ccccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	408682766	LOFCJZONRHVWBU-KJJIFOOQSA-N	510.546	3.458	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC	409065979	VJQWJBWDJZXELM-UHFFFAOYSA-N	581.691	3.010	0	40	KGAB	
Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)n2C)cc1	409137552	XBRGGWVAOKTYGS-CQSZACIVSA-N	512.661	3.385	0	40	KGAB	
Cc1cc(I)ccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2)n1C	409162307	ZUWKFVFYNNZKKC-UHFFFAOYSA-N	521.384	3.389	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c2=O)=N1	409168186	LHQYJZWJRMYFIJ-YIECNSLDSA-N	603.697	3.308	0	40	KGAB	
Cc1ccc([C@H]2CN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)CCO2)nc1	643558480	NEXCBBCKKKKYCD-HHHXNRCGSA-N	520.674	3.294	0	40	KGAB	
O=C(CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccccc1OC(F)F	2037879551	DAGOYGIMXUANHB-NDEPHWFRSA-N	542.583	3.194	0	40	KGAB	
O=C(C[C@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O)NCc1ccc(F)cc1	2968302	KDFMQUCWNUUCHU-JOCHJYFZSA-N	540.580	3.432	0	40	KGAB	
C[C@@]12CC(=O)N[C@H]1N(S(=O)(=O)c1ccccc1)[C@H](c1ccccc1OS(=O)(=O)c1ccccc1)C2	4108725	FHXOUBYDJVUAFZ-GVXSCFBNSA-N	512.609	3.442	0	40	KGAB	
C[C@@H](OC(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cc(NS(=O)(=O)c2ccc(F)cc2)c1)C(=O)NC1CC1	6093263	VYTHUCYRWYFHQH-OAHLLOKOSA-N	579.603	3.390	0	40	KGAB	
CC(C)C[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F	6190490	UNMBATLIHFYRCH-NFBKMPQASA-N	512.561	3.361	0	40	KGAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2cc(OC)ccc2OC)cc1	6973533	WXXCGUPFWBXKNC-XMMPIXPASA-N	567.668	3.293	0	40	KGAB	
CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1	12542563	ACCWUNHDWIFPRD-UHFFFAOYSA-N	516.597	3.416	0	40	KGAB	
COc1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	22321920	RMWLTWAUSHIGEM-LJQANCHMSA-N	516.641	3.480	0	40	KGAB	
CCN(CC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl	59838008	OJHVSWPQMSASMY-UHFFFAOYSA-N	534.487	3.105	0	40	KGAB	
CCCCn1c(CCC(=O)OCC(=O)Nc2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	103061019	ZFWGUTKLQAZZEM-UHFFFAOYSA-N	546.621	3.111	0	40	KGAB	
COC(=O)Cn1c(=O)c(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)c(N)n(Cc2ccccc2)c1=O	103072648	STKMRFFUVDAHAH-UHFFFAOYSA-N	596.669	3.345	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)(C)C)cc1	222770885	BHBNQNNJKGGTQT-IBGZPJMESA-N	506.644	3.079	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223747781	IHKJOBVYLZOFAL-HHHXNRCGSA-N	583.707	3.255	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)ccc2C)cc1	224219269	QNPANNGJXZTEOG-UHFFFAOYSA-N	531.656	3.163	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224252987	SYEDVHFHSMFQCO-JOCHJYFZSA-N	517.648	3.213	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224463681	QESHWGYAVHJIRF-FQEVSTJZSA-N	503.665	3.213	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224624689	NTNXTPXBRLWMLJ-QHCPKHFHSA-N	529.659	3.090	0	40	KGAB	
CCOc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	225247226	FDXGVQKZYQZWES-OAQYLSRUSA-N	542.610	3.254	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225373208	DPKFPQYZOPWMOO-JOCHJYFZSA-N	519.664	3.112	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225392259	DULKTFIHQWKBBW-QZTJIDSGSA-N	510.056	3.447	0	40	KGAB	
O=C(NCc1nc(-c2cccc(Br)c2)no1)C1CCN(S(=O)(=O)c2ccccc2)CC1	225474769	NPSMTDUAJYCVDG-UHFFFAOYSA-N	505.394	3.216	0	40	KGAB	
CCc1noc(CCC(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)n1	257334837	YHNZCQOISJNJTF-RUZDIDTESA-N	505.015	3.155	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260759797	FSOFZSDHOZRVRU-HXUWFJFHSA-N	513.660	3.440	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC1CCCC1	260823540	YVGZHEHRXAAFNM-OAQYLSRUSA-N	500.665	3.084	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C(\Sc2nnc(CC)o2)C(=O)O)cc1OC	408632168	OJBSKKYTNPSXJF-JYRVWZFOSA-N	534.328	3.405	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)c(OC)c1	408704441	NLDKCXGTRZBTEL-QGZVFWFLSA-N	591.664	3.069	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408825408	IHABAACBZQIFSR-GAISBVLPSA-N	571.449	3.333	0	40	KGAB	
CCOCCCNC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	409173404	MGWZAPZFARVSQP-UHFFFAOYSA-N	502.374	3.029	0	40	KGAB	
COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(I)c1OCC(=O)O	409221923	VVRNUINIVKVIAN-LZYBPNLTSA-N	522.295	3.165	0	40	KGAB	
CC(C)(C)C(=O)N1CC(=O)N2CC[C@@H](CC(=O)NCCN3CCCC3)[C@@H](C=CCOc3ccccc3C1)C2	958317867	UZIJWQXAHWHSIF-ZEQRLZLVSA-N	524.706	3.077	0	40	KGAB	
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCNC(=O)COc5cccc6c5C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O	1857523873	KDMOCOWXLQOXEB-HKBQPEDESA-N	832.919	3.055	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@H]1c1ccccc1OC	1217086	UJUQLCUDMBAJMT-QMDZLVRISA-N	503.374	3.162	0	40	KGAB	
CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)c2C(N)=O)C1	3007292	VTWAMPCCZFELDB-UHFFFAOYSA-N	534.704	3.307	0	40	KGAB	
CO[C@@H]1OC[C@@H](N(C(C)=O)C(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	4921506	LWUZIYGEVJBMDR-DOUCHOMGSA-N	517.534	3.498	0	40	KGAB	
CCOC(=O)CNC(=O)[C@@H](c1ccc(OC)c(OC)c1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc2ccccc12	6546630	BYTLOOJOTXUPNB-RUZDIDTESA-N	591.646	3.062	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)Cc3ccc(OC)cc3)n2C)cc1	9262543	UMTJUILIYCHJHE-MRXNPFEDSA-N	511.604	3.151	0	40	KGAB	
O=C1C[C@H](N2CCC(C3CCN([C@H]4CC(=O)N(c5ccccc5)C4=O)CC3)CC2)C(=O)N1c1ccccc1	9933906	BLYAALBYUKFIRH-UIOOFZCWSA-N	514.626	3.075	0	40	KGAB	
O=c1c(Cl)c(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cnn1-c1ccccc1	9971742	SZHVJZNYVNRKFC-UHFFFAOYSA-N	509.813	3.159	0	40	KGAB	
O=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1	15153299	JIFNHQKWGKBDCV-UHFFFAOYSA-N	522.623	3.136	0	40	KGAB	
CC[C@H](C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1OC)[C@H]1CCS(=O)(=O)C1	16044438	IQJAOPZETUAGDY-ROUUACIJSA-N	515.657	3.301	0	40	KGAB	
Cc1cc(C)c2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1	19940964	QMZPFQVLEKAHMB-AREMUKBSSA-N	523.597	3.320	0	40	KGAB	
CC[C@H](Sc1nc2cc3c(cc2c(=O)n1CCC(=O)NCc1ccc2c(c1)OCO2)OCO3)C(=O)NCc1cccnc1	33357877	NHSMKIFEQUIMMZ-SANMLTNESA-N	603.657	3.143	0	40	KGAB	
Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3OC(C)C)C2=O)cc1	38140329	ZGEKSBBSWYGBNC-HHHXNRCGSA-N	542.658	3.363	0	40	KGAB	
CC(=O)CCC(=O)O[C@@H]1C[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O[C@H]1O[P@@](=O)(O)Oc1ccc(Cl)cc1	59677336	PHTBRBKUWXIXHH-DGGJZMOXSA-N	611.932	3.090	0	40	KGAB	biogenic,in-vitro
COc1cc([C@@H](CC(=O)N2CCN(C)CC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)ccc1OCC(N)=O	97972007	OOFQUJAYOMEITK-OAQYLSRUSA-N	587.629	3.040	0	40	KGAB	biogenic
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)c(OC)c1	100335646	TVFRNHSCXNXDOA-KCWXNJEJSA-N	573.606	3.247	0	40	KGAB	
COc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(Br)c(OC)c3)CC2)ccc1Br	101454604	LGLHBJJWRCJIOT-UHFFFAOYSA-N	598.335	3.314	0	40	KGAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)C(=O)N1CCN(C(=O)c2ccco2)CC1	103092214	DJEWRUDQXQLSEV-IBGZPJMESA-N	574.055	3.284	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)(C)C)c1	222735158	ANRIHJDRDAUSLB-IBGZPJMESA-N	506.644	3.079	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223072219	BZDBEYNYEQGAME-IBGZPJMESA-N	519.664	3.110	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	223993219	RXRDBHMKXIQNNY-LJQANCHMSA-N	503.665	3.312	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224763355	XSWVNNMQRFBALJ-JOCHJYFZSA-N	535.638	3.290	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225052197	IIXQNAFZYCEHQP-GOSISDBHSA-N	510.056	3.101	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225391291	LWWFYRRPNXSJMF-CQSZACIVSA-N	516.845	3.032	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225556496	IALSHKWQFJFTBR-AREMUKBSSA-N	553.681	3.164	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1	226019092	CXTFWUPJWNLLMC-UHFFFAOYSA-N	550.102	3.242	0	40	KGAB	
CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)Cn3ccc(C(F)(F)F)n3)C2)CC1	257295762	QZSMYBWTMLGLEZ-DEOSSOPVSA-N	542.002	3.407	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@H](C)C(=O)NCC(C)C)cc1	260870765	FDUYVMFFRRPNCB-JOCHJYFZSA-N	532.707	3.114	0	40	KGAB	
CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CCC(=O)N[C@@H](Cc2ccccc2)C1=O	643569436	VTCXJXWPYLUXLV-NSOVKSMOSA-N	602.707	3.377	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N	6462166	SKJLQDDXWXWYKI-NRFANRHFSA-N	541.605	3.381	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)Cn2c(=O)n3nc(-c4ccc(C)cc4)nc3c3ccccc32)CC1	8601927	CTQYHERSWRRZBC-UHFFFAOYSA-N	508.582	3.377	0	40	KGAB	
COc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N(C)C)c(Cl)cc2Cl)N2CCOCC2)cc1	12413975	SEMYOEAZCMVZEW-HXUWFJFHSA-N	516.447	3.056	0	40	KGAB	
CC(C)CCNC(=O)[C@H](c1ccncc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	13031018	GUVUAGGCLIRGTI-MHZLTWQESA-N	514.586	3.487	0	40	KGAB	
CC1(C)[C@H]2CC=C(COC[C@@H](O)CN3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)[C@@H]1C2	13147669	HZFSWAOXKKNJDB-VCOUNFBDSA-N	502.599	3.382	0	40	KGAB	
CCN(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1ccc(Br)cc1	16678324	YFVYDVPTRPJYCV-UHFFFAOYSA-N	500.846	3.462	0	40	KGAB	
COc1ccc(OC)c(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1	59671395	LPZDJWOZVLCFRX-WMZOPIPTSA-N	540.461	3.180	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)Cc2cccc(Cl)c2)cc1	59837780	XRFRWQMZSFUWDH-UHFFFAOYSA-N	550.102	3.406	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4ccc(Cl)cc4Cl)CC3)CC2)cc1	59924737	LLLQXUAILNWQBB-UHFFFAOYSA-N	574.552	3.377	0	40	KGAB	
CNC(=O)NC(=O)[C@@H](OC(=O)[C@@H](CCSC)NS(=O)(=O)c1c(Cl)cccc1Cl)c1ccccc1	103115752	WMLUCSKHHSELLS-SJORKVTESA-N	548.470	3.134	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	210676176	ZVSQEFZBBSCNNV-HYDUIHFESA-N	584.606	3.128	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1	215904026	PUPDIBXAIHVIBY-UHFFFAOYSA-N	606.550	3.203	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	222396874	UXQMNDISDHIBED-HSZRJFAPSA-N	531.675	3.254	0	40	KGAB	
CCOCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222736694	KHPUXQLBTZBUEX-OAQYLSRUSA-N	515.676	3.020	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1OC	222760526	JOIGXEIWIIPPHY-IBGZPJMESA-N	519.664	3.110	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222918152	QNDQSUNZZWHOFN-OAQYLSRUSA-N	524.083	3.489	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223491525	DCMCXYONOKKWMA-DEOSSOPVSA-N	537.613	3.137	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223879582	RNNXTKSDAZWMKZ-IBGZPJMESA-N	519.639	3.385	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224657761	JNPHZYOYMMQICM-INIZCTEOSA-N	575.444	3.138	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	225399886	NEUSXOAWNHVBDQ-HSZRJFAPSA-N	503.665	3.357	0	40	KGAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)Cn3ccc(C(F)(F)F)n3)CC[C@@H]2Oc2cccc(Cl)c2)CC1	257335690	YLLAAWCHSNSGPW-PXNSSMCTSA-N	527.975	3.016	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	408605499	JDIAAUSVARIJRI-UHFFFAOYSA-N	542.566	3.111	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)ccc1OCC(=O)N1CCCC1	409360275	ZPKCWIAVWQAZFP-XHPQRKPJSA-N	578.691	3.472	0	40	KGAB	
O=C(c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N1CCOCCOc2ccccc2OCCOCC1	584906184	HOZPCNWCDQZQOZ-UHFFFAOYSA-N	530.577	3.430	0	40	KGAB	
Cc1nn(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)C1	643560430	RIXKWPPWVIXECJ-VWLOTQADSA-N	585.771	3.050	0	40	KGAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)N3CCC[C@@H]3C(=O)N[C@@H](CC(C)C)COc3ccccc3C(=O)N2)cc1OC	643564841	IZVQSSPBJBDYPE-DOEKTCAHSA-N	622.763	3.246	0	40	KGAB	
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccccc3C(F)(F)F)[nH]c2=O)cc1OC	2712622	UKTYJMZMHXZFPN-UHFFFAOYSA-N	523.493	3.371	0	40	KGAB	
COc1cc([C@@H]2c3cc4c(cc3O[C@@H](NNS(=O)(=O)c3ccc(C)cc3)[C@H]2C)OCO4)cc(OC)c1O	6004119	JFEUSPHZFSYOGP-IHPXXTKKSA-N	528.583	3.416	0	40	KGAB	
COc1ccc(-n2c(SCC(=O)Nc3nnc(C)s3)nnc2-c2ccc(NS(C)(=O)=O)cc2)cc1	6088961	OASQEUMBBXPJHK-UHFFFAOYSA-N	531.645	3.205	0	40	KGAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)C1=O	13012678	BOEQDYVNNIZLQF-ANSQWYIGSA-N	512.632	3.149	0	40	KGAB	
COc1ccc(CCNC(=S)N(CCN2CCOCC2)Cc2cc3cccc(C)c3[nH]c2=O)cc1OC	19822722	IXPIIZBVRXHHOZ-UHFFFAOYSA-N	524.687	3.105	0	40	KGAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1	57594923	JWMONQNPNAWZOG-RUZDIDTESA-N	516.602	3.326	0	40	KGAB	
COCCO[C@@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cc(C)c(=O)[nH]c1=O	59314290	WIPCVBQXKBWNRC-PBAMLIMUSA-N	618.683	3.161	0	40	KGAB	in-vitro
Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)c(C)c1	59838275	ZXNPDSWJHUBJNB-VWLOTQADSA-N	543.711	3.068	0	40	KGAB	
CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1)S(C)(=O)=O	59882477	CLKSRTXODALACJ-UHFFFAOYSA-N	563.654	3.308	0	40	KGAB	
Cc1ccccc1CCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@@H](C(=O)NC[C@@H]1CCCO1)c1nc2ccccc2n1C	100341377	JWVHUUCYDAQGCM-QABMSTFYSA-N	629.739	3.134	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(N2C(=O)/C(=C\Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c3ccccc3C2=O)c1	102987451	IPUJPWNPSSBJCW-HFTWOUSFSA-N	624.741	3.378	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222490649	ZYTSVKMVUOEVIX-QHCPKHFHSA-N	506.644	3.079	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	222582772	WMAYSTLXMARQOI-HYBUGGRVSA-N	503.665	3.226	0	40	KGAB	
COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)N(Cc2ccc(F)cc2)C(=O)CN(C)S(C)(=O)=O)cc1OC	223186690	JZUDHVWFWOUMFG-AREMUKBSSA-N	585.698	3.033	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223905089	BCKAWHUDQFBJNE-INIZCTEOSA-N	528.444	3.298	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	225358181	GKBCIEBEYFOILC-LEWJYISDSA-N	503.665	3.410	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225410212	FRBWVRGPSTVXGB-JOCHJYFZSA-N	511.591	3.073	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	225433805	ADUDRBDNRLUWBC-SFTDATJTSA-N	503.665	3.226	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225566749	BIZUBPWCLQWRCY-OAHLLOKOSA-N	501.983	3.326	0	40	KGAB	
CN(C(=O)CCCn1c(C(F)(F)F)nc2ccccc21)[C@H]1CCC[C@H](n2cnc3c(N)ncnc32)[C@H]1O	257298724	RMZUZZKNBUAQDY-ZWOKBUDYSA-N	516.528	3.170	0	40	KGAB	
COc1ccc(C(=O)COC(=O)[C@@H](CC(N)=O)N2C(=O)[C@@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1	408651609	GYJFBBKCNIJVPK-OWSZJQEPSA-N	607.446	3.258	0	40	KGAB	
CCCOC(=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	408685557	LLANKSIVVFDRII-RZPORYGBSA-N	530.577	3.154	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@H]1c1cccc(OC)c1	408768685	JSISCLBMFHBETQ-JUTHHCEFSA-N	571.449	3.495	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408834013	UFFYBJQBQTYHOU-GAISBVLPSA-N	601.475	3.341	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1ccc(OC)cc1	408861152	OCDMNIXWIUVSGD-MGXIGDRJSA-N	580.666	3.135	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC	409107829	RCIPTKGYZMKZET-ZMIGGIFCSA-N	551.665	3.138	0	40	KGAB	
O=S1(=O)CC[C@H](N(CCNS(=O)(=O)c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1	575422296	BBLLRDNUTQRZDU-LBPRGKRZSA-N	596.363	3.457	0	40	KGAB	
COc1ccc(-c2cc(C(=O)N3CCO[C@]4(CCCCc5ccccc5OCCNC4=O)C3)nn2C)cc1	643554509	BOSKDESDYADLHD-GDLZYMKVSA-N	518.614	3.229	0	40	KGAB	
CO[C@H]1C[C@@H](O[C@@H]2CC[C@]3(C)[C@@H](CC[C@@]4(O)[C@H]3CC[C@@]3(C)[C@H](C5=CC(=O)OC5)CC[C@]34O)C2)O[C@@H](C)[C@H]1O	1077996759	UZWLNBWIIKVXSW-UGJRMTLLSA-N	534.690	3.254	0	40	KGAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	631650	MUGPFXMYOJNGBA-HVUZKSCUSA-N	525.627	3.255	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(CCCN1CCOCC1)C(=S)NC1CCCCC1)OCCO3	891254	INTCVQHICAGQHD-UHFFFAOYSA-N	500.665	3.031	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)o1	903925	QIYPOXRFCASUJV-CVDCTZTESA-N	506.588	3.373	0	40	KGAB	
O=C(O)CN1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O	938091	FUKRIOFCUOCJQT-UHFFFAOYSA-N	520.753	3.417	0	40	KGAB	
CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(C)o1)OCO2	1341874	IESUPVOVOXJBIU-VKGTZQKMSA-N	559.579	3.334	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	1362029	VQPLHCIIXJAGEH-HHHXNRCGSA-N	553.623	3.296	0	40	KGAB	
O=c1[nH]n(-c2nc(N(c3ccccc3)c3ccccc3)nc(-n3[nH]c(=O)c4ccccc4c3=O)n2)c(=O)c2ccccc12	3671183	AYQDCXBLNXRQAE-UHFFFAOYSA-N	568.553	3.326	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/c4cnn(C)c4C)c(=O)n32)cc1	8455162	XDLPWPGHEXPZHD-ZDGAQAAHSA-N	513.623	3.233	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1	9030265	CXBGYIADUFZKNH-UHFFFAOYSA-N	502.140	3.218	0	40	KGAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)o2)c(C)c1	12714873	CXCMMSBLIGGOKD-HRAATJIYSA-N	511.604	3.026	0	40	KGAB	
O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NC[C@H](c1ccc(F)cc1)N1CCOCC1	14182730	HNMVXOQTINYLTC-LJQANCHMSA-N	516.664	3.425	0	40	KGAB	
Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccc(F)cc2)cc1	19856209	UOPFJPUWIDEHLP-UHFFFAOYSA-N	511.575	3.441	0	40	KGAB	
Cc1nccn1-c1ccccc1CNC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	20107834	KYHALNSRHVDDJA-UHFFFAOYSA-N	518.595	3.464	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1OC	38145006	ANVTYOGSLVKZKR-DEOSSOPVSA-N	561.620	3.252	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)Cc2ccc(Cl)c(Cl)c2)cc1	59837605	WWYHRIUDXQBPDQ-UHFFFAOYSA-N	556.493	3.457	0	40	KGAB	
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@@H](O)C(=O)NC1CC1	98209237	BZXRATSZUNDEEV-FZFXNXQRSA-N	709.995	3.414	0	40	KGAB	in-vitro
O=C(COC(=O)c1ccccc1C(F)(F)F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	103074591	VKCSFRYLDIZPMU-UHFFFAOYSA-N	541.548	3.122	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NC[C@H]3CCCO3)c(=O)cc1[C@@H](NC(C)=O)CC2	108447826	AUYNZXPWKCAQKI-OFNKIYASSA-N	553.656	3.350	0	40	KGAB	biogenic
CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccccc4F)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170621372	ADONGWNEJQZVEA-UOANIGEWSA-N	586.521	3.061	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	223036636	ARHOPPIWCIVHDY-IBGZPJMESA-N	519.664	3.192	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223175229	SQCSMEJTVAQYMR-RBUKOAKNSA-N	553.523	3.394	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223265239	ZXYNIXZERFBJQM-GOSISDBHSA-N	530.430	3.042	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223938364	XWXHYTIPSWTIEM-CQSZACIVSA-N	504.411	3.452	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	225034357	ZVGLAONZCPXCOA-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	225533454	OQNRQJRWSAMGKL-LJQANCHMSA-N	523.652	3.430	0	40	KGAB	
Cc1c(CCC(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)cnn1C	257312503	UOGPPJZVUFHBOM-HHHXNRCGSA-N	516.086	3.166	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)cc1	260714628	DDZNMHSCYOLEEP-AREMUKBSSA-N	558.100	3.496	0	40	KGAB	
CCN(CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(OC)c(Cl)c1	260746186	QQJWODVTRJDSBB-RUZDIDTESA-N	558.056	3.470	0	40	KGAB	
CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccco4)cc3)CC2=O)cc1	408637031	FNUJIPBITBBROB-IBGZPJMESA-N	505.479	3.455	0	40	KGAB	
CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1	408939780	UIKUJADMAMCXJP-JXCKLXDISA-N	508.596	3.214	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1	409016055	BHIYOUYQOSDUCG-LOVJLPPPSA-N	572.643	3.298	0	40	KGAB	
COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc(Br)c(O)c(OC)c1	409060509	WVPDLSJUXKCYRP-SXGWCWSVSA-N	507.362	3.320	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2=O)=N1	409152815	GGSHOAJYZKXHSI-URFJJRPFSA-N	628.751	3.401	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1ccnc1C	585270367	BWZCEWAQOQLYLP-SSEXGKCCSA-N	536.673	3.452	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1ccccc1	625792	XLMZESZHZZMXKM-JAORQVBISA-N	527.396	3.096	0	40	KGAB	
COc1cc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc(C(C)=O)cc3)c(=O)[nH]c2cc1OC	918973	SWCFSJACBPVGHD-FQEVSTJZSA-N	500.573	3.118	0	40	KGAB	
COc1cc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)cc(Br)c1O	946545	DSIFNOXVZSIWPY-GLJUWKHASA-N	505.312	3.432	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)C(=S)NC[C@@H]1CCCO1)OCCO3	6445973	GZMLCCXZEGGAER-IBGZPJMESA-N	509.584	3.084	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1	7058870	GQYCRCRAJHOYAY-NRFANRHFSA-N	511.579	3.419	0	40	KGAB	
COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNS(=O)(=O)c3cccs3)n(C)n2)cc1OC	8635517	IWTYFLPAKDVJJA-UHOSZYNNSA-N	502.662	3.322	0	40	KGAB	biogenic,in-vitro
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O	8670894	CZJPBNYEJUBUTE-DEOSSOPVSA-N	552.628	3.031	0	40	KGAB	
CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)COc2ccc(Br)cc2)c1	9907918	FFFPAKGOIRDTNU-UHFFFAOYSA-N	504.381	3.312	0	40	KGAB	
Cc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@H](C(=O)NC3CCCC3)c3cccnc3)[C@@H]4C2=O)c1	36351086	OCFGDGFSLXAJPT-YPJMQKPISA-N	501.583	3.328	0	40	KGAB	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3C1(C)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21	59641007	FVEBBLVSLATYCQ-YFIVPJIISA-N	534.515	3.406	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	59652335	NUPPCBOBWUHRGE-UHFFFAOYSA-N	553.637	3.319	0	40	KGAB	
CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2cc3c(cc2s1)OCO3	60210031	MYEIYEWOFAITKF-UHFFFAOYSA-N	546.671	3.035	0	40	KGAB	
CC1(C)O[C@@H]2O[C@H]([C@@H]3COC(C)(C)O3)[C@H](OC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)[C@@H]2O1	70665465	MIJMDMUBCDQQSU-RGQLOILYSA-N	541.597	3.464	0	40	KGAB	biogenic
O=C1NC(=O)[C@](Cc2ccc(Cl)cc2)(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(=O)N1c1ccccc1	104194468	PAQDFCWFNIOKLG-WURXVLGASA-N	531.012	3.433	0	40	KGAB	biogenic
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222531233	BNMFHNUGWBYYBE-HNNXBMFYSA-N	501.983	3.328	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222818131	HGNFBZFRRROZFG-JOCHJYFZSA-N	510.056	3.447	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	222979363	XOVZXVQOAJPNEH-LJQANCHMSA-N	507.628	3.324	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCCc1ccc(OC(C)C)cc1	222992206	RSODPSLEOGJDEI-UHFFFAOYSA-N	504.649	3.185	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223470046	YEZNDMNSYAYEIN-RUZDIDTESA-N	571.671	3.385	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223654713	RHKWATQKVYEKMG-XMMPIXPASA-N	531.675	3.386	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	224031110	QKCVQRTUHXSQPO-NRFANRHFSA-N	629.732	3.478	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225443118	AXVDWYZJEGRFPA-QHCPKHFHSA-N	531.675	3.338	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	226031477	NCTGWRQGZXPEJX-RUZDIDTESA-N	508.596	3.462	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O	260705178	MCAQJRUJKSBQJZ-JOCHJYFZSA-N	519.664	3.192	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	260949269	JOPSTGKPVWVPOP-RXVVDRJESA-N	507.628	3.322	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	261014401	HGURIGJNTCBDHN-ROUUACIJSA-N	510.056	3.447	0	40	KGAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	408615199	NGYAFTFIKSAXFQ-UHFFFAOYSA-N	557.600	3.197	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1	408695240	PAGJWFSDXXDVTJ-UHFFFAOYSA-N	538.648	3.264	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1OC	408970727	CQYHBYFYNRIJLK-HTCWZNLXSA-N	766.607	3.387	0	40	KGAB	
CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n21	409019992	YNMPZSMFQZIEGU-QXHVWWCLSA-N	550.633	3.000	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	409165194	UPATWLOGCXHFQB-MSJIABNESA-N	709.619	3.392	0	40	KGAB	
COc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(OC)c2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)cc1	409375907	QPKDHFLVLZTOSD-XZOQPEGZSA-N	523.494	3.187	0	40	KGAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409390290	UHTSWSUFYNBBIX-NXLSWJSLSA-N	545.617	3.044	0	40	KGAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)cc1O[C@@H](C)C(=O)OC	409398217	BZIWVUGTYBJPJD-LUMBYOQCSA-N	551.346	3.261	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(F)F)c(=O)n2[C@H]1c1ccc(OC)cc1	1080122	HJHVOPCXFWTPTG-FNGUVFISSA-N	500.523	3.408	0	40	KGAB	
O=C(Nc1ccc(-c2nnn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)cc1)c1ccccc1F	1339645	FHEDUJDFTDAKHA-UHFFFAOYSA-N	503.513	3.219	0	40	KGAB	
CCCCNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O	2967028	CDOLXVHYGBPRLP-HXUWFJFHSA-N	502.600	3.283	0	40	KGAB	
O=C1COc2ccc(C(=O)COC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCCC4)c3)cc2N1	3260824	ALEJAOUENLMNNW-UHFFFAOYSA-N	506.964	3.275	0	40	KGAB	
CC(=O)NCC(=O)N(c1c(C)n(C)n(-c2ccccc2)c1=O)C1(C(=O)NC2CCCCC2)CCCCC1	9834906	KLFBWPIRDURMNY-UHFFFAOYSA-N	509.651	3.105	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccc(Oc2ccccc2)cc1	19856146	DJPWTBOHTAONQW-UHFFFAOYSA-N	509.584	3.356	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)cc2c1	19940743	VJZVZZKFZBNYIV-IGKIAQTJSA-N	513.646	3.163	0	40	KGAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccccc2OC)CC1	20081070	GRAQJXCSHQSNKK-VWLOTQADSA-N	531.617	3.309	0	40	KGAB	
CCOc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)ccc1O	100336238	WBTISXKLEMDOOP-YKGWIAGDSA-N	587.633	3.330	0	40	KGAB	
COc1ccc(NC(=O)C2(N(C(=O)CN3C[C@@H](c4ccccc4)NC3=S)C3CC3)CCN(C)CC2)c(OC)c1	101386725	XHNQEXBBMAAPJW-DEOSSOPVSA-N	551.713	3.029	0	40	KGAB	
C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	150390756	CSCSLJZQQUOOSX-LJQANCHMSA-N	634.132	3.296	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	163768010	NAHBZDPSCQNDIY-YVLHRROSSA-N	662.458	3.066	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222536287	ZKWAYZTWTXXDAS-NTKDMRAZSA-N	536.670	3.169	0	40	KGAB	
COCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223154965	QXWBOXSKFWDNIU-NDEPHWFRSA-N	569.699	3.380	0	40	KGAB	
COc1ccc(CCNC(=O)[C@H](c2ccccc2)N(Cc2ccccc2)C(=O)CN(C)S(C)(=O)=O)cc1	223331131	NGTLDEQRSXBLQE-MHZLTWQESA-N	523.655	3.015	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O	223421772	VYSSVVYWBVBFRI-RUZDIDTESA-N	511.619	3.368	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223546368	SVVPGRQFZZJGMK-HSZRJFAPSA-N	516.708	3.292	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223656903	PPDZCGCEOOVLAO-JOCHJYFZSA-N	525.618	3.462	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	224034099	HTANGRMPZFLKNA-KRWDZBQOSA-N	510.056	3.447	0	40	KGAB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	224393264	GJEZZIOGUAJVBJ-QHCPKHFHSA-N	558.122	3.254	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224568444	CEKABNNISKTFRB-DEOSSOPVSA-N	503.665	3.349	0	40	KGAB	
CN1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccccc3CN3CCCCC3)ccc2Cl)CC1	224842503	AAGHOKGDZXOSPE-UHFFFAOYSA-N	505.084	3.192	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224988730	DPHMGXFLKBTRPF-QGZVFWFLSA-N	540.480	3.167	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225238796	SCUYJBGMNVJWSK-ZWKOTPCHSA-N	503.596	3.082	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225581054	NAZZFIXRMZVEBS-AREMUKBSSA-N	537.682	3.464	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c1	226016925	JFMHNJSNFPDENJ-UHFFFAOYSA-N	566.499	3.495	0	40	KGAB	
CCCc1cc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)no1	257316695	VGPJNKMADULNBB-MBSDFSHPSA-N	533.467	3.463	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260756079	FAHFAILCYYWMFI-HXUWFJFHSA-N	529.659	3.008	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	260918421	GKBCIEBEYFOILC-RTWAWAEBSA-N	503.665	3.410	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	261048501	ZSQRZRMQKXCLTM-PMACEKPBSA-N	519.664	3.110	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cc1OC	408597816	YMAXSOHMPGUXCG-SFHVURJKSA-N	541.592	3.472	0	40	KGAB	
O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1cccc(I)c1	409203055	VZRAQIZBKPMBSR-UHFFFAOYSA-N	535.411	3.435	0	40	KGAB	
O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1Cl)C(=O)N=c1cc[nH]cc1)c1ccccc1Cl	409377846	LLAVBZPASJWOJR-OALUTQOASA-N	503.294	3.285	0	40	KGAB	
CCOC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)c1	409387204	OKNDHRDHYSKPBZ-NSOVKSMOSA-N	681.603	3.205	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)OC(C)C)c(Br)c3)C2=O)o1	409403036	YIIMLMMCRIQZIV-SXGWCWSVSA-N	521.320	3.252	0	40	KGAB	
CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(Cl)cc2)CN(C(=O)CCCn2cncn2)CCO1	585286619	PMJQYRDLJJCTHD-HHHXNRCGSA-N	526.037	3.437	0	40	KGAB	
O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cccs2)cc1	783371	KPWXDBSLPHMTLJ-UHFFFAOYSA-N	506.627	3.309	0	40	KGAB	
O=C(OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1	4552174	HYIROYSRWYWYBO-JCUKEYOKSA-N	580.553	3.325	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C)n2C	12546310	ATAMOSSHEZJBPU-CMKODMSKSA-N	506.669	3.021	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)NCCc3ccccc3)c2)CC1	13581916	JWBIKXTXKUTYHB-UHFFFAOYSA-N	509.628	3.187	0	40	KGAB	
CCN(CC)CCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C(=O)OC)cc2)C1=O	16042550	DFBSTJVLBYLZSA-SHQCIBLASA-N	502.615	3.371	0	40	KGAB	biogenic
CC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccccc2F)CC1	19973384	AHDYXOCANHLPED-QHCPKHFHSA-N	505.554	3.049	0	40	KGAB	
COc1ccccc1NC(=S)NCCCN1CCN(CCCNC(=S)Nc2ccccc2OC)CC1	22940015	QOVHGKJVFZEJTI-UHFFFAOYSA-N	530.764	3.375	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1	57607956	MPUPTNVEYMAEJZ-DEOSSOPVSA-N	504.591	3.303	0	40	KGAB	
COC(=O)COc1c(I)cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)cc1OC	98046128	CHTNDSMQOZSTMI-FQEVSTJZSA-N	565.364	3.427	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCCC3)c3ccco3)n2)cc1OC	100276897	NIUYIHVAUORJIF-LVXARBLLSA-N	552.632	3.148	0	40	KGAB	
COc1ccc(S(=O)(=O)NCCC(=O)N2CCC(C)CC2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1	102415855	KHVKWQSUMGDYBO-UHFFFAOYSA-N	544.095	3.101	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCSCc1ccccc1Cl	223088159	ZEVTTXCGBBLZFN-UHFFFAOYSA-N	513.081	3.352	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223117981	UPFNQDXIAJBAGQ-FQEVSTJZSA-N	531.675	3.336	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223849300	AGFVDSNKYIEHKS-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224970726	ONMRNNKCGGRFDK-XMMPIXPASA-N	537.613	3.135	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225183604	OCSCBMZRYZHIQN-QZTJIDSGSA-N	510.056	3.447	0	40	KGAB	
Cc1ccc2nccc(N3CCC(O)(CN(C)C(=O)c4ccc(OCCN5CCCC5=O)cc4)CC3)c2n1	257289411	PYMWNXUOAWEDKI-UHFFFAOYSA-N	517.630	3.043	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	408920321	IMJNFEKWTOHLTL-ZRELAVNMSA-N	620.465	3.429	0	40	KGAB	
COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O	409013714	DMMICWBZLUYNMX-KGENOOAVSA-N	574.453	3.386	0	40	KGAB	
CCCc1cc(Nc2ncc(C)s2)nc(C2CCN(C(=O)[C@@H]3[C@@H]4C(=O)N(C)C[C@@]45C=C[C@H]3O5)CC2)n1	409412907	PALRZQFJVPHHDC-KEUCDPMHSA-N	508.648	3.055	0	40	KGAB	
Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[C@@H](CN4Cc4ccc(C(F)(F)F)cc4)NC3=O)O2)cn1	514287616	QTQZRMRUXKCQSV-INWNYEGYSA-N	627.664	3.286	0	40	KGAB	
COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O	524731491	ZTBKENIMFRDWPC-NRFANRHFSA-N	507.539	3.379	0	40	KGAB	biogenic
CS(=O)(=O)N1CC[C@H](n2cc(C(=O)N3CCC4(CCCCc5ccccc5OCCCC(=O)NC4)CC3)cn2)C1	643561967	KUNJPNCPQPDMBV-VWLOTQADSA-N	571.744	3.014	0	40	KGAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)N(CC)CCOc3ccccc3C(=O)N2)cc1OC	643578635	BRBYYIXFVZERAB-IZZNHLLZSA-N	610.752	3.103	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Br)cc1	680356	QSWULSJMVNJGKQ-JAORQVBISA-N	529.412	3.275	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)o1	888602	WKASRFZEONSXFD-AMGIVPHBSA-N	576.585	3.175	0	40	KGAB	
CCOC(=O)c1cccc(S(=O)(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C[C@@H]2CCCO2)c1	918371	RDSVGTKLTXVNSF-NRFANRHFSA-N	500.573	3.083	0	40	KGAB	
C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21	8694402	SVVJBRQSLDVXKB-FQEVSTJZSA-N	516.577	3.463	0	40	KGAB	
CC1CCN(CCCNC(=O)CCc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)CC1	9831562	FVOXBQKROOVPQL-UHFFFAOYSA-N	500.647	3.458	0	40	KGAB	
Cc1ccc(NC(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1S(=O)(=O)N(C)C	12542020	GORGIGYTZIUFMO-UHFFFAOYSA-N	501.561	3.225	0	40	KGAB	
COc1ccccc1[C@H](CNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1)N1CCCC1	32983088	DOPBNWQXNBRKSJ-FQEVSTJZSA-N	510.454	3.079	0	40	KGAB	
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1[C@H](CCC(=O)O)C(N)=O	107434778	QARZACKHGQBZLP-IJETXVGDSA-N	518.994	3.304	0	40	KGAB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	108073069	UIUDJGMSFCVSOC-YMSBRDKKSA-N	508.596	3.300	0	40	KGAB	
C[C@@H](C(=O)NCc1ccccn1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222890322	SUSHPDOHZDUZAZ-FQEVSTJZSA-N	538.645	3.328	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H](C)C(=O)NC[C@@H]2CCCO2)cc1	222952110	TVSSGVGQGCJMNE-GJZUVCINSA-N	557.713	3.125	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223254153	XHRGDMMEFWJDAM-XIFFEERXSA-N	648.826	3.157	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223787514	HEXNESWDDXWBCH-OAHLLOKOSA-N	503.518	3.164	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223903833	DQZZTHSSGDVYMU-KRWDZBQOSA-N	540.480	3.167	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224537900	UIYHLBBXMFGCDS-QFIPXVFZSA-N	554.507	3.476	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224541974	ZUMOSOYSDJUVDP-RUZDIDTESA-N	531.675	3.336	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224757814	IRGLSZOOQCXCSH-KRWDZBQOSA-N	562.486	3.460	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224931952	UAFPRPJLOBKSLF-OAHLLOKOSA-N	544.457	3.432	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225186368	GHBVCPWYDHNXFH-SFHVURJKSA-N	505.612	3.128	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225272896	VAFREMXGZOHCNZ-QFIPXVFZSA-N	535.638	3.087	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225673633	RHJCJISWTUUPDZ-KRWDZBQOSA-N	587.480	3.008	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260762062	DYKHHQBZIXSJFK-OAQYLSRUSA-N	515.676	3.288	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260936856	MUSODGFNGCWUFU-GOSISDBHSA-N	522.067	3.498	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261036955	YANXDPSUUUGOFE-PMACEKPBSA-N	547.674	3.302	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)cc(C)c1Br	408651403	DKFSLSXDVDJGFF-CQSZACIVSA-N	522.783	3.395	0	40	KGAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1ccc(Br)c(Cl)c1	408659978	UFGKFZQAVGDOKZ-NSHDSACASA-N	529.174	3.431	0	40	KGAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cccc1OC	408824352	GWKQNBNXNFVFSQ-GMPUOFRTSA-N	550.633	3.057	0	40	KGAB	
Cc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccc(F)cc2)cc1	409025550	XEUSNTRVUBTVOG-UHFFFAOYSA-N	525.602	3.403	0	40	KGAB	
COc1ccc(NC(=O)CN2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)c(OC)c1	1615125740	GNWPQRPYPQDUNO-WGHVJBFBSA-N	604.748	3.323	0	40	KGAB	
Cc1ccc(C(=O)c2ccc(CC(=O)OCC(=O)OCCOC(=O)COC(=O)Cc3ccc(C(=O)c4ccc(C)cc4)[nH]3)[nH]2)cc1	2061000047	YAICMYAHTATKOM-UHFFFAOYSA-N	628.634	3.380	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccc(C(C)(C)C)cc1	2059861	MLRRSDVPXNWUKH-FEYWKWKCSA-N	515.635	3.442	0	40	KGAB	
Cc1nn(-c2ccccc2)c2sc(C(=O)NCCOC(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc12	3218292	AVUIBDSGKFUSNN-UHFFFAOYSA-N	512.613	3.233	0	40	KGAB	
O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1cc(-c2ccccc2)nn1-c1ccccc1	3417295	KOVXNINMMCOTQO-UHFFFAOYSA-N	564.595	3.495	0	40	KGAB	
Cc1ccccc1Nc1nc(N)nc(COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)n1	3446339	KTCHBEFJXUMBMM-UHFFFAOYSA-N	504.572	3.341	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NCCOC(=O)c3ccc(C(F)(F)F)cc3)c2)C[C@H](C)O1	12562249	GTDXVZNBGPINKQ-HOTGVXAUSA-N	514.522	3.090	0	40	KGAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(CCc3ccccc3)Cc3ccccc3)c2)CC1	12848902	UYRMRQXVIYLNOS-UHFFFAOYSA-N	505.640	3.425	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)ccc2C)cc1	13148373	WUYVFXDCSCEHBT-UHFFFAOYSA-N	503.602	3.307	0	40	KGAB	
CCCC(=O)[C@@H](CCc1ccccc1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O	21992223	QWVQEWHMKWHNNV-HKBOAZHASA-N	527.584	3.240	0	40	KGAB	
COc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccccc2)cc1OC	22428989	BIEYWRJKBRWKIF-UHFFFAOYSA-N	506.584	3.401	0	40	KGAB	
COc1cccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)Nc4ccc(NC(C)=O)cc4)s3)CC2=O)c1	38139081	UJDNBEPCOHOWSJ-OAHLLOKOSA-N	540.627	3.228	0	40	KGAB	
COc1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2Cl)cc1S(=O)(=O)N1CCCCC1	38753085	ZECPNJTWZNMXKL-UHFFFAOYSA-N	502.014	3.147	0	40	KGAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)Oc2ccccc21	60060873	GQFNUGQUTNLDGX-OAQYLSRUSA-N	566.455	3.416	0	40	KGAB	
COc1ccccc1CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1	70687496	YKVWGAHTMHXRJL-SANMLTNESA-N	591.709	3.284	0	40	KGAB	biogenic
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1OC	100309263	ZUUFOBMXIAPXCV-VWLOTQADSA-N	589.630	3.275	0	40	KGAB	
COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	100335776	WNYMPBKHHIQXGF-IADCTJSHSA-N	587.633	3.305	0	40	KGAB	
COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2cccc(OC)c2OC)cc1	100337048	FBYJLZUFRVTTIG-DFHRPNOPSA-N	587.633	3.305	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1c(-c2ccccc2Cl)noc1C	103101324	JINJVWHUXBAMRK-UHFFFAOYSA-N	533.990	3.428	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCc2cccnc2)cc1	222717507	UPOXUZNQOCVTAB-NRFANRHFSA-N	508.644	3.046	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223424649	JSCJSJPHRMTLGT-DEOSSOPVSA-N	539.654	3.453	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223921841	IOZJFUKVWFSDKJ-SFHVURJKSA-N	524.481	3.322	0	40	KGAB	
Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)s2)cc1	223928351	AAMJSYNYBRLQCV-UHFFFAOYSA-N	535.673	3.464	0	40	KGAB	
Cc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224162129	GGWIWGJXDFAEJY-NRFANRHFSA-N	531.675	3.459	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(CN4CCOCC4)cc3)Oc3cc(C)ccc32)cc1	224574287	ZWICDLXSKMNPBW-NDEPHWFRSA-N	551.665	3.109	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224578250	IYFRESGNUUALBF-HSZRJFAPSA-N	531.675	3.112	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2	224995173	QKFMSMSAYGFZND-NRFANRHFSA-N	543.686	3.480	0	40	KGAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225052962	TUHCSZXYRPUMEU-HSZRJFAPSA-N	511.644	3.396	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC)c2ccccc2)cc1	225196914	KFOWFKDFOQSZCJ-NRFANRHFSA-N	509.628	3.444	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225395678	SGMYBOGHAQRPKH-OAHLLOKOSA-N	530.872	3.340	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225557897	AFGFVSWADDDLPK-VWLOTQADSA-N	511.619	3.286	0	40	KGAB	
COc1ccc([C@@H]2c3sc(=S)n(C)c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CC(=O)O)C(=O)[C@H]54)[C@H]23)cc1	245238409	NKYWZBNCPIMXEQ-SEXCTNISSA-N	502.639	3.383	0	40	KGAB	
Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4CN(Cc5ccc(Cl)c(F)c5)CCN4C3=O)O2)cn1	253397919	GFQKFMKIHQPVPY-WDDJKNHOSA-N	612.102	3.013	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409158431	LDJHOQVNGLNNAH-PZDOZLBDSA-N	530.549	3.417	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@H]1c1cccc(OC)c1	409192870	GNRKTOPIZBYHKG-MOBKVPTQSA-N	582.476	3.306	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCC(=O)OC(C)C)c(OC)c3)C2=O)o1	409399244	GUUAEDXYUJEFFK-PXNMLYILSA-N	506.895	3.152	0	40	KGAB	
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1	618257326	VUIIWLUDQIODCW-UHFFFAOYSA-N	521.009	3.079	0	40	KGAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CC(=O)N2CCC[C@@H]2C(=O)N1	643565425	ZCEGXCYOUGQSBF-AYRHNUGRSA-N	580.701	3.323	0	40	KGAB	
CC(C)C[C@H]1NC(=O)CC[C@@H](C(=O)NCCOc2ccc(C(C)C)cc2)NC(=O)c2ccccc2OCCN(C)C1=O	643580532	NZXWLLXPUZJBJQ-RRPNLBNLSA-N	580.726	3.266	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1	6904145	RLAVIAIHQXUTMK-RBJSKKJNSA-N	541.608	3.283	0	40	KGAB	
COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4nc5ccccc5s4)nn23)cc1	9578629	JYFYJVKMXDRMLR-UHFFFAOYSA-N	519.612	3.446	0	40	KGAB	
COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c(OC)c1	12486817	BCOPTUGENYVECA-LVXARBLLSA-N	521.570	3.096	0	40	KGAB	
Cc1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1NC(=S)NCCN1CCOCC1	12654574	LDZSGHNLLQUNNL-UHFFFAOYSA-N	513.483	3.177	0	40	KGAB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(C)o2)c1	12715126	FBMFNBKFUAZAJE-NRFANRHFSA-N	529.619	3.293	0	40	KGAB	
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3cccc4nsnc34)C2=O)cc1	19078547	VFCWQQOWEBIGRZ-UHFFFAOYSA-N	503.540	3.143	0	40	KGAB	
CCCCCN(C(=O)CCC(=O)OCC(=O)Nc1cccc(SC)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O	38139382	IOBZCJOABGQQHY-UHFFFAOYSA-N	547.678	3.126	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	59837420	QUUFYGUYKDICGD-UHFFFAOYSA-N	536.075	3.098	0	40	KGAB	
Cc1cccc(CN(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1	59837681	HGZGRGHMQKTBEG-UHFFFAOYSA-N	592.139	3.177	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC	59838306	LXGMFVAQPWWTEV-SANMLTNESA-N	601.747	3.084	0	40	KGAB	
CCOC(=O)C1=C(N)n2c(s/c(=C/c3cccc(Br)c3)c2=O)=C(C(=O)OC)[C@H]1c1cccc(Br)c1	97968563	QDLRWCFGCWRDPZ-RLGUWMIQSA-N	620.319	3.075	0	40	KGAB	
O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)NCc1ccccc1Br	101354059	TVSAWNXRAVINDN-UHFFFAOYSA-N	553.413	3.047	0	40	KGAB	
CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)O)c(OC)c3)C2=O)cc1OC	110326687	IJIFSLCJIRNIKI-LZYBPNLTSA-N	532.933	3.271	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CCCN(C(=O)CN3CCCN(C)CCN(C)CCCN(C)CC3)CC2)cc1	150346766	KJFNFLXLPPTAKC-UHFFFAOYSA-N	945.332	3.498	0	40	KGAB	
COC(=O)[C@@H](C[Sn](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)Cc1ccccc1	195778108	NJRODAHAKXSSRJ-RASHCQHBSA-N	570.277	3.057	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1	216362615	YYWSVSMJDALOPS-UHFFFAOYSA-N	500.602	3.060	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222381186	VJETZHUPSWTFQA-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	222468791	HHDOOBWJULHFOT-FQEVSTJZSA-N	555.628	3.264	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222844779	IDPKIRSQIVYLOW-CQSZACIVSA-N	535.972	3.297	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223000440	XTQNULVPDQWKEA-QGZVFWFLSA-N	510.454	3.077	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223756398	CUGCAYVAOZGWQM-SANMLTNESA-N	541.645	3.377	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224585478	KKMZLIRZURKJLP-HSZRJFAPSA-N	520.671	3.327	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224625948	WEBGKFRQARDLRA-DEOSSOPVSA-N	543.686	3.133	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225035641	AHLOFYYLFQMQTL-FQEVSTJZSA-N	519.664	3.194	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225380862	GIIZNBCWTCHESG-XMMPIXPASA-N	532.707	3.258	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225467304	JGAPRHLVTPQIAN-QGZVFWFLSA-N	540.480	3.167	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260887821	KLBGKFBXKYIPRH-VXKWHMMOSA-N	502.681	3.248	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261029379	JDEBLTNTOMTRMM-MSOLQXFVSA-N	582.517	3.318	0	40	KGAB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OC)c3OCC(=O)OC)C2=O)cc1	408532292	NUKPNJFECWQQSL-XDHOZWIPSA-N	500.529	3.321	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)CC2)cc1Cl	408584523	QUSWPWWYXZZPSM-UHFFFAOYSA-N	539.006	3.351	0	40	KGAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	408618630	KSNHCAKZQMGLPZ-UHFFFAOYSA-N	511.600	3.296	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408825128	JHUOILGWZDKAPF-WLGHQHAYSA-N	520.607	3.372	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409029523	BITIJKHODSZFAU-RLFCKUQXSA-N	722.554	3.371	0	40	KGAB	
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O	409068998	VFHDUPNQCXSURF-UEEORIODSA-N	559.119	3.199	0	40	KGAB	
Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)CN2C(=O)COc3c(Cl)cccc32)CC1	2037884104	YLFAJZNVXMGBJU-UHFFFAOYSA-N	597.112	3.482	0	40	KGAB	
Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)[C@@H](N)CCc2ccccc2)CC1	2037884127	ZGOSQBZXBPJPHV-SANMLTNESA-N	534.701	3.363	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@H](c1ccc2ncccc2c1)N1CCN(c2nc3ccccc3s2)CC1	1327879	GWEGXTCQZLTVTL-DEOSSOPVSA-N	514.615	3.306	0	40	KGAB	
COc1ccc(CCNC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C[C@@H]2CCCO2)cc1OC	6240125	ZURXVDZIZKYKRV-FQEVSTJZSA-N	525.627	3.372	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](c2ccc(C)o2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1	12467412	AJIRPWPBZFXFEW-QFIPXVFZSA-N	519.583	3.439	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc(C(=O)OC)c1	59834496	JCRVDMRJFJJAED-OAQYLSRUSA-N	561.012	3.450	0	40	KGAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(S(=O)(=O)N(CC)c3ccccc3)c2)c(=O)[nH]c1=O	72136505	FXIVGBGUJQQMND-UHFFFAOYSA-N	541.674	3.437	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)cc3Br)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	100092045	AVRMVAKQRGQILG-QVFHAIOXSA-N	573.421	3.004	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C)oc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170591481	VPFJKBXPAREIHK-GIMGQEMRSA-N	640.594	3.002	0	40	KGAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c2ccccc2O1	222539576	JQDOUEPXQPJMRW-ATIYNZHBSA-N	519.623	3.198	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222616318	OQZQNBCJUZPQQK-INIZCTEOSA-N	514.019	3.197	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223182920	WLDPBDUBVNCBMN-GOSISDBHSA-N	527.062	3.426	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224680121	FWEGJFRTPBEVBE-GOSISDBHSA-N	524.481	3.467	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225191545	NQXJERZSYXWOGE-ZWKOTPCHSA-N	538.066	3.209	0	40	KGAB	
COc1ccc(N(CCCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)S(C)(=O)=O)cc1	225228790	RDVQPAQZRDLGTK-UHFFFAOYSA-N	539.676	3.063	0	40	KGAB	
O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccccc1)CC2=O)N1CCOCC1	253408237	XHJWZDJEASFKOA-FVQFUZPJSA-N	503.643	3.351	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCCC1	260781961	IZDVVBLYPJHVIL-OAQYLSRUSA-N	543.686	3.398	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)O)cc4)c(=O)n32)cc1	409042453	KWKNSGXKYBEXGM-BLJGQIRFSA-N	536.606	3.049	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@H]1c1ccccc1OC	409112563	DYWNHHAKWAIASE-MOBKVPTQSA-N	581.492	3.197	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1cc(Br)ccc1OC	409118594	OMANMTJBDYSFKT-JBCNATCCSA-N	568.449	3.200	0	40	KGAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2cccc(C)c2)ccc1OC(C)=O	409381864	KESNSGAXPOQSME-SXOMAYOGSA-N	623.567	3.337	0	40	KGAB	
Cc1ccc(C(=O)N2CCC3(CCCCOC[C@H](C)NC(=O)[C@H](C)NC3=O)CC2)cc1N1CCCCC1	643564214	YPGHXOJXHBFVOP-GOTSBHOMSA-N	512.695	3.418	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1	2682055	ZQSMDYJTOWZKKF-LJJBLSSYSA-N	508.621	3.446	0	40	KGAB	
O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O)NCc1ccco1	2967580	BHOIDWUVNWOAPG-NRFANRHFSA-N	526.578	3.276	0	40	KGAB	
COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1OC	6239434	NZHIMIGYJDMBGF-IBGZPJMESA-N	511.600	3.330	0	40	KGAB	
Cc1nn(C)cc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	12716598	RPPOWUCETNSYPK-MHZLTWQESA-N	529.601	3.425	0	40	KGAB	
CCOc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCc1ccc(F)cc1	16688490	NNJPPUXDIOIRRH-UHFFFAOYSA-N	508.348	3.051	0	40	KGAB	
CC(C)(C)C(=O)OC[C@@H]1O[C@@H](N)[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C	33914656	IPRZVEFFDTWBGV-KFGODFMUSA-N	515.644	3.133	0	40	KGAB	
COC(=O)[C@H]1O[C@H](Br)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C	38281813	GLAKMLRVJQHZBU-RMEBNNNOSA-N	523.417	3.153	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1)Cc1ccccc1	59838124	JNVIIIKNASUGNR-UHFFFAOYSA-N	566.101	3.106	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)N1CCC[C@H]1C(=O)O	70698934	JXLKCKHEADTSCK-GETZDKOCSA-N	528.609	3.244	0	40	KGAB	biogenic
CCOc1ccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	100083702	YRVCUSYKZUCLNR-UHFFFAOYSA-N	617.746	3.139	0	40	KGAB	
COc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc(OC)c1OC	100334986	DGXLOWGFEYPGKY-KCWXNJEJSA-N	603.632	3.256	0	40	KGAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cccc(OCC)c4n3CC)cc2)CC1	100820399	VQSRUYRSNRWJIT-LCUIJRPUSA-N	546.671	3.325	0	40	KGAB	
CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]2(C(=O)NC(=O)N(Cc3ccccc3)C2=O)[C@H]2c3ccccc3C=NN12	103679988	ZOEQKGZZYIVJKO-PZTYDPALSA-N	552.587	3.380	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222544561	IJWWLDMFEVQAKM-AUSIDOKSSA-N	536.670	3.169	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1	222863432	VGPPOMUKIWJKHM-UHFFFAOYSA-N	529.684	3.338	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCCOC)cc1	223018994	VXSOOXOSPLNCKI-MUUNZHRXSA-N	551.709	3.320	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223049375	DXXSLLUPBNDVAF-GOSISDBHSA-N	524.481	3.385	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	223409776	SAZKUXDNVFICQB-JOCHJYFZSA-N	510.056	3.448	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	223454158	CHJTULPTWVRJSG-DEOSSOPVSA-N	503.665	3.412	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)s1	223894892	NJHBZPIBSOUHRD-UHFFFAOYSA-N	519.841	3.168	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224963016	AHXWWPYOYBEVEC-DEOSSOPVSA-N	545.702	3.236	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225380891	GIIZNBCWTCHESG-DEOSSOPVSA-N	532.707	3.258	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	225423969	VBEHPHNMMZDFFG-CYBMUJFWSA-N	523.936	3.427	0	40	KGAB	
CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CCCN(S(=O)(=O)Cc3ccccc3)C2)CC1	257209487	BQPFDUHBDNALLD-AREMUKBSSA-N	520.095	3.495	0	40	KGAB	
Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c1	260830709	QHVXWNWUKSEPOF-RUZDIDTESA-N	521.639	3.077	0	40	KGAB	
CN(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1	260833447	WQCMLARVZACHFA-XMMPIXPASA-N	528.030	3.114	0	40	KGAB	
C[C@@H](Oc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)C(=O)NC1CCCCC1	408602735	IVZGERDNUPIQNM-HXUWFJFHSA-N	529.659	3.138	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc(C(=O)OC)c1	408630190	PBSBSVNTXHVNGD-UHFFFAOYSA-N	512.540	3.102	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OCC	408737650	FTLCDPFQSUZQFM-DLBLZJNESA-N	538.622	3.223	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1cccs1	408880181	DVDGBUXRHAKYKV-FJJYYWMZSA-N	503.989	3.233	0	40	KGAB	
CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408932707	DQPGRODTURNXII-KXERKJKRSA-N	538.622	3.223	0	40	KGAB	
COc1cccc([C@@H]2[C@@H](C(C)C)CN(C(C)=O)C[C@H](OC)[C@@H](O)[C@@H](O)COCCCCN2Cc2ccncc2)c1	643913187	JOGPREVWTQLKRF-NBCLCUQJSA-N	557.732	3.301	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3OC(C)=O)c(=O)n2[C@@H]1c1ccccc1Cl	1190192	BMIUADKJSQJMQB-DKOMQPSQSA-N	555.008	3.302	0	40	KGAB	
O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NCc3ccco3)N2C1=O)NCc1ccccc1	2967079	MDPOHQMIHCQUNR-QFIPXVFZSA-N	515.595	3.384	0	40	KGAB	
Cc1cccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c12	6443811	UXURWWFAKZVBOH-VWLOTQADSA-N	527.560	3.151	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(CCc1ccccc1)C(=O)c1snc(C(N)=O)c1N	6462037	SDAXTQRHICDBCC-OAQYLSRUSA-N	509.632	3.261	0	40	KGAB	
CC[C@H](C(=O)NCCC(C)C)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6821160	UMGQSNFWJGLXSM-HXUWFJFHSA-N	514.652	3.389	0	40	KGAB	
COc1cc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)ccc1O	6906756	UMJQGQCDSGORDD-OAQYLSRUSA-N	527.578	3.124	0	40	KGAB	
CN1CCC(C(=O)NC(C)(C)C)(N(CCc2c[nH]c3ccccc23)C(=O)CN2C(=O)c3ccccc3C2=O)CC1	8753692	UOVHDVVDFSIVQC-UHFFFAOYSA-N	543.668	3.214	0	40	KGAB	
COc1cc(OC)cc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1	12486763	DFLXGDREDNEGSK-QFQXNSOFSA-N	521.570	3.096	0	40	KGAB	
Cc1cc(C2=NN=C(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)SC2)c(C)n1C[C@@H]1CCCO1	12538943	USWOEQVCPOOPEV-FQEVSTJZSA-N	517.677	3.224	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)cc1	16007626	BRLXVACIWXCCKZ-NIDLKEISSA-N	507.052	3.392	0	40	KGAB	
COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c1	38145782	PFLVVEJGYCXRAT-ABYGYWHVSA-N	556.623	3.468	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC)c(OC)c2)c2ccccc2OC)cc1	44901616	DKBUYEQHONUKFE-UHFFFAOYSA-N	500.573	3.233	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)cc3)S(C)(=O)=O)cc2)c1	59887357	NEVHFEUNZUUQTF-UHFFFAOYSA-N	537.591	3.048	0	40	KGAB	
CC1CCN(C[C@H](O)COc2ccc(S(=O)(=O)c3ccc(OC[C@H](O)CN4CCC(C)CC4)cc3)cc2)CC1	101210490	BSNIHDRWOGMKQA-WMPKNSHKSA-N	560.757	3.463	0	40	KGAB	
O=C(COC(=O)[C@@H]1CS[C@@]2(c3ccc(Br)cc3)CCC(=O)N12)Nc1ccc(N2CCOCC2)cc1	102983827	HKEXOGUMDHHHCR-SQJMNOBHSA-N	560.470	3.358	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1	103025471	BQDIQYSXDCZZDB-CJLVFECKSA-N	547.655	3.201	0	40	KGAB	
COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(CCCO)cc4[C@H]3CO)cc2OC)ccc1O	114355824	DGPBJIHDSVVJQC-LIIDCPKUSA-N	586.634	3.034	0	40	KGAB	biogenic,in-vitro
O=C(O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Br	205859493	NQVBPSAQZCSHBJ-NTUHNPAUSA-N	548.209	3.334	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	215943825	AWTBSSUEXDFVOF-UHFFFAOYSA-N	524.448	3.093	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222638421	OWWGEXLPHDVKKD-JOCHJYFZSA-N	535.638	3.433	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	222785793	AEVILKVFEFHJIJ-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223295924	SIPAYVLVUGYUJL-OAQYLSRUSA-N	517.648	3.212	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223446724	FXGNTZHWISYWEQ-DEOSSOPVSA-N	537.613	3.137	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223828612	UBEFFIZKOCPIBB-GOSISDBHSA-N	538.066	3.211	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223864171	XKFNGZHKQXEBLP-INIZCTEOSA-N	558.484	3.474	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)s1	224236591	NXLJSGPLBCFUKP-UHFFFAOYSA-N	506.631	3.330	0	40	KGAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224361284	MJJYJXMICLOCFK-UHFFFAOYSA-N	575.684	3.391	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225116820	DHRQMMIKTQXYQA-LEWJYISDSA-N	531.675	3.254	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)s1	225273183	JGPMVXNAKVIRAM-UHFFFAOYSA-N	536.657	3.263	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225400097	NUPUDEUEDMGVFU-OAQYLSRUSA-N	510.056	3.448	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225493068	IRFKKUBIHSWATO-KRWDZBQOSA-N	540.480	3.167	0	40	KGAB	
Cc1ccc(CN(CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	226017760	BLKDZXQINBDVFL-UHFFFAOYSA-N	550.102	3.242	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1Cl	226068108	KZTIFJGUFBIDRC-UHFFFAOYSA-N	580.128	3.333	0	40	KGAB	
Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N2CCN(C)CC2)C1	257253727	KAAOYBPYCXICEJ-AREMUKBSSA-N	503.640	3.148	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260787435	MKJSCTMPAWPQRF-HXUWFJFHSA-N	501.649	3.246	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260792714	MKSXZUUIGPYROI-HXUWFJFHSA-N	531.675	3.336	0	40	KGAB	
Cc1c(Br)ccc(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)c1C	408683388	MSAFZGRRVTZNTL-CJBVTVNNSA-N	503.393	3.379	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	408714161	KCBZEITYXJYPCS-SFHVURJKSA-N	576.524	3.195	0	40	KGAB	
CCOC(=O)COc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2	408949051	RWMNUHAXPWWTOL-KEQCBNTKSA-N	601.077	3.411	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409044010	GIBKFCQZTSIYBF-QBEFQMMVSA-N	615.060	3.131	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409122304	XOYNAYUHNUXRBW-QCGGOHOJSA-N	581.650	3.299	0	40	KGAB	
COc1ccccc1CC(=O)N1CCCC[C@H]2CN(c3ncc(C(=O)O)c(CCc4ccc(OCCN)cc4)n3)C[C@@H]21	585266096	ISWPJMKXLWOOFS-CUBQBAPOSA-N	573.694	3.366	0	40	KGAB	
CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NC[C@@H]2CC[C@H]3C[C@H]2C3(C)C)CCC(=O)N[C@H](C(C)C)C(=O)N1	643564749	CXQSAQFSFITRFC-RFAHBRNCSA-N	568.759	3.428	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc(OC)c4OC)c(=O)n32)cc1	1251969	CQKLTZUKVLMVEH-LJJBLSSYSA-N	508.596	3.213	0	40	KGAB	
COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)c(OC)c1	2652326	XXGZYULUGYCBOY-UHFFFAOYSA-N	514.556	3.333	0	40	KGAB	
CCN(CC)CCCNC(=S)N(CCCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	6193050	ZPZKOSKPFVVYMR-UHFFFAOYSA-N	517.740	3.440	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1	6281204	YKMLAMGDRAWUDC-AREMUKBSSA-N	529.601	3.474	0	40	KGAB	
CSCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)O	8876854	BTVGCEKXCBYAQS-URVUXULASA-N	512.632	3.113	0	40	KGAB	biogenic
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)o1	12706277	OEBVTYTVVQLKPI-RDGATRHJSA-N	518.549	3.450	0	40	KGAB	
O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	15634864	RGEQGIDZRCSSGS-DEOSSOPVSA-N	503.580	3.317	0	40	KGAB	
CCOC(=O)C1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCCC2)CC1	57595131	YZRROJUIPHGNMR-HSZRJFAPSA-N	508.579	3.113	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C2CCCCC2)c(C)c1	59837891	SWNPASLUSLJWDN-UHFFFAOYSA-N	577.769	3.273	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl	59838343	PSLPDDSAPBOACH-RUZDIDTESA-N	592.139	3.339	0	40	KGAB	
COc1ccc([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	70704571	GHHJKYMMPLYQAF-CNOGLUJGSA-N	568.586	3.223	0	40	KGAB	biogenic
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(OC)c(OC)c2)c1	100309467	MGCSIOZHBMTTCK-HSZRJFAPSA-N	553.641	3.297	0	40	KGAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3n2C)cc1	100338024	RBSUOVOQOJMJMY-DWACAAAGSA-N	553.623	3.396	0	40	KGAB	
COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21	100422463	PESAXFZMUHTCOE-YYZJCXNBSA-N	528.561	3.425	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2OC)cc1	100840377	KDSNXTFBNWDOLI-UHFFFAOYSA-N	615.763	3.424	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(=O)(=O)Cc4ccccc4)c4ccccc4O3)cc2)n1	215906892	KBBMNGHFZJZOJN-RUZDIDTESA-N	579.660	3.322	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223424456	HVEAWQWVBPLSFL-AREMUKBSSA-N	571.671	3.385	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	223743518	MEUBGQAXMLRRPG-FQEVSTJZSA-N	529.659	3.090	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224055095	ONQFGTRMGORZRR-FQEVSTJZSA-N	501.649	3.246	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224292155	MZSOKGZKFBJKAS-JOCHJYFZSA-N	508.040	3.252	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224682702	NASKGPWRUNHNCM-IBGZPJMESA-N	519.639	3.467	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225038013	HDMLLNYDYUEZRO-WOJBJXKFSA-N	506.644	3.079	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225113786	NHPXBCCPECDARI-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225212963	GJWMAKIIENLRPF-QFIPXVFZSA-N	509.072	3.286	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225687197	AVNXUBDKGFCTBN-GOSISDBHSA-N	524.481	3.200	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260810904	UGRPDQKHZFYNKP-GOSISDBHSA-N	535.638	3.085	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	260854038	FFVWDGMIYGAJRA-OAQYLSRUSA-N	539.654	3.453	0	40	KGAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OC(C)=O	409037247	SVUJOGZLGHPVAM-WLGHQHAYSA-N	506.580	3.122	0	40	KGAB	
O=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]2NCc2ccccc2)c1	575426286	QKHKICGHHGHLAW-PKTZIBPZSA-N	549.070	3.185	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3cn[nH]c3)c(=O)cc1[C@@H](NC(C)=O)CC2	604404160	DMFDCOPPTPDXGP-NRFANRHFSA-N	535.601	3.417	0	40	KGAB	biogenic
CC(=O)N1CCN(Cc2ccc(OCCn3c(=O)n(C)c4ccccc43)cc2)C[C@](O)(COc2ccc(C)cc2)C1	2037928458	DIGLIAMICWKETD-JGCGQSQUSA-N	558.679	3.202	0	40	KGAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc2c1CCN(C(C)=O)C2	3007255	IXTKEPZPTGWHGV-HOTGVXAUSA-N	533.672	3.358	0	40	KGAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	6822160	SDOLIWALJZKTTL-SIKLNZKXSA-N	525.606	3.209	0	40	KGAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1OC	10041128	LPZGXRKYWIMOLX-ACCUITESSA-N	511.604	3.384	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(OC(F)F)c(OC)c2)sc(C(=O)N(C)C)c1C	25422153	BMYQMZQHPDLENV-UHFFFAOYSA-N	514.503	3.341	0	40	KGAB	
CCOC(=O)C1CCN([C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1	57589719	FVEPJWLGMOBPOK-VWLOTQADSA-N	516.602	3.244	0	40	KGAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1	95570515	VDVWCQZRWRGTRE-BGYRXZFFSA-N	547.674	3.371	0	40	KGAB	
COc1ccc(C(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCC3)N(Cc3cccs3)C(=O)[C@H]24)c(O)c1	100436342	DBUURISSFWGRAN-HENQNMEHSA-N	508.596	3.055	0	40	KGAB	
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(F)cc5)[C@H]34)[C@@H]2C1=O	100922516	WBCREZAIJXHMHW-NPGFSVHMSA-N	502.589	3.158	0	40	KGAB	
C[C@H](OC(=O)CCCNC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	102987363	ASCGQJUALWRFEX-INIZCTEOSA-N	546.005	3.011	0	40	KGAB	
CC[C@H](C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC)N(c1ccc(Cl)cc1)S(C)(=O)=O	216461981	PRUHFVQCDGJPDF-HXUWFJFHSA-N	530.068	3.316	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	222878890	KKBFKDSHAYFYHF-QFIPXVFZSA-N	523.655	3.486	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223111833	BCAOQSKVJHVFDU-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223432716	KRVYELBPDHTZPE-HXUWFJFHSA-N	515.554	3.033	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223901607	DFKJQJWQSICTOE-QGZVFWFLSA-N	510.454	3.159	0	40	KGAB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	224393531	AHRKGGHYIOBWJA-QHCPKHFHSA-N	558.122	3.254	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2ccccc2)cc1	224550806	LDNWOWNIGLAWGY-UHFFFAOYSA-N	509.628	3.039	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224684137	JSYVPWAYLYTFLR-QGZVFWFLSA-N	510.454	3.157	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224890161	BRQJROCMRWUKGD-JOCHJYFZSA-N	507.628	3.180	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	225190673	KJIGRFFNVKKMHC-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225401794	YSZRNWOQSGBKNY-JOCHJYFZSA-N	519.664	3.112	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225580254	XEJSFADFPBNROI-SANMLTNESA-N	523.655	3.156	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2	260769218	WXAFJZPHGKPRPG-XMMPIXPASA-N	555.628	3.097	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260882377	JGKUZXACMAFZHA-OAQYLSRUSA-N	503.665	3.268	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408825125	JHUOILGWZDKAPF-NLZIUFDSSA-N	520.607	3.372	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC)c(I)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408834962	VREWFEGDTSLAOL-GXPYYPFNSA-N	632.476	3.263	0	40	KGAB	
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OC)c(OCC)c2)C1=O	409012225	JXZHVDGSMJSJEN-BTAWCLGRSA-N	516.366	3.388	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409037115	SFDQTSXPWDVLIV-UYPUFUIXSA-N	682.748	3.089	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1ccc(Cl)cc1	409143995	HVKBTOJTTOVEQA-FEYWKWKCSA-N	535.069	3.494	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)Nc2ccccc2OC)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409388631	VQEUQUXJCQMWMN-XZOQPEGZSA-N	523.494	3.187	0	40	KGAB	
CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCCc2cccc(OC)c2)NC(=O)c2ccccc2OC[C@H](CC(C)C)NC1=O	643565430	GIQNRCPUKIJYAQ-DUOLUONSSA-N	594.753	3.387	0	40	KGAB	
CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)NCCc2c[nH]c3ccccc23)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC1=O	643575871	MJHDSWVHPVNSEO-CEUYOYMZSA-N	694.833	3.172	0	40	KGAB	
CCCCN(C(=O)CSc1nnc(-c2ccccc2)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	3355573	NRKIJVFIIFKTLY-UHFFFAOYSA-N	506.588	3.143	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1	6074495	RSDVCTANGBQYRN-ISKFKSNPSA-N	524.597	3.151	0	40	KGAB	
CC[C@H](C(=O)NCCC(C)C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(OC)c(OC)c1	6821169	SOMTXPIJEUAVGL-OAQYLSRUSA-N	512.586	3.471	0	40	KGAB	
COC(=O)c1cc(NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc(C(=O)OC)c1	10338571	SMNOTJMWJZJWJF-UHFFFAOYSA-N	512.968	3.107	0	40	KGAB	
CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	12486363	UTNDEHGUJMUBKH-ZEQKJWHPSA-N	503.555	3.282	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)[C@@H]2COc3ccccc3O2)ccc1N1CCOCC1	12542296	HNDXGDPXPPLKRN-DEOSSOPVSA-N	525.583	3.111	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(N3CCOCC3)cc1)n2CC	13147594	AQBCCGUSPLHXDB-UHFFFAOYSA-N	513.664	3.495	0	40	KGAB	
O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccc(I)cc1	19792823	FWTDUNHHMOYMEK-UHFFFAOYSA-N	507.759	3.433	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCOC)S(=O)(=O)c2ccccc2)cc1	19855823	ZFJWKLUGAOMAEN-UHFFFAOYSA-N	511.600	3.296	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3F)S(C)(=O)=O)cc2)cc1	20060722	MWKRXLHXEBIWKC-UHFFFAOYSA-N	507.565	3.040	0	40	KGAB	
CCc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=S)NCCCN3CCOCC3)cc2c1	20081500	PTIHBGSAYFQLRO-UHFFFAOYSA-N	501.741	3.221	0	40	KGAB	
COC(=O)c1cc(NC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc(C(=O)OC)c1	59929164	MUGDWPZYWLDFEO-UHFFFAOYSA-N	544.557	3.383	0	40	KGAB	
O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)N1CCN(Cc2cccnc2)CC1	96115915	PRMVCWXKGNXBEK-UHFFFAOYSA-N	504.594	3.314	0	40	KGAB	biogenic
O=C(c1ccccc1I)N1CCN(C(=O)c2ccccc2I)CC1	101117183	UFKTZVYQTLKPAV-UHFFFAOYSA-N	546.146	3.494	0	40	KGAB	
CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)O	103666140	UELARIGGXWXYRN-MPFGFTFXSA-N	587.076	3.475	0	40	KGAB	
CC(=O)c1ccc2c(c1)OCCOCCOCCOCCOc1ccc(C(C)=O)cc1OCCOCCOCCOCCO2	104348861	QCJQSDQDSMQLJZ-UHFFFAOYSA-N	620.692	3.420	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222712812	CDOKKYPLZWGYHV-GFCCVEGCSA-N	508.374	3.201	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223400778	VSAOYEOIUWCTQV-QFIPXVFZSA-N	540.082	3.457	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2OC)c2ccc(F)cc2)cc1OC	223846696	MEVPLHSBDPFWAS-UHFFFAOYSA-N	518.563	3.242	0	40	KGAB	
COc1ccc2c(c1)[C@H](NC(=O)CCc1cc(S(=O)(=O)N3CCOCC3)ccc1OC)CC(C)(C)O2	224122826	UFKIPIRSZNKRHG-JOCHJYFZSA-N	518.632	3.076	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224242680	CLIPXDXDRDXVKF-OAQYLSRUSA-N	510.056	3.367	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	224397692	CYJLGEVWQRYMLB-VWLOTQADSA-N	577.769	3.031	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)Oc3cc(C)ccc32)cc1	224401712	ZLVTZZYSOWZGCM-LJAQVGFWSA-N	629.757	3.330	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224729840	FISIZIBSLURBGV-JOCHJYFZSA-N	502.681	3.168	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225194266	UIBUYDKRRUDCJF-GOSISDBHSA-N	503.596	3.084	0	40	KGAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225204610	VUOJTWBTHQYVDP-JOCHJYFZSA-N	515.607	3.227	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225480989	JBIBUTSWODKBGX-HNNXBMFYSA-N	530.872	3.340	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225626482	QWHNJKFNJWWPRI-OXJNMPFZSA-N	506.024	3.207	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C(=O)O)ccc3Cl)c(=O)n2[C@@H]1c1cccc(OC)c1	408882329	MNVIFFNTZUWGKR-JAORQVBISA-N	527.986	3.180	0	40	KGAB	
O=C(O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O	409012949	RZHDMCRAEQKDTR-DEDYPNTBSA-N	560.426	3.298	0	40	KGAB	
CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)/C=C/c2cccc(C(F)(F)F)c2)CCCCOC[C@@H](O)[C@H]1O	643586367	ZPDRTRBITMBTES-ZMQHFJMASA-N	558.638	3.358	0	40	KGAB	
CO[C@H]1[C@H](O)[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)CC[C@@]43O)C2)O[C@@H](C)[C@H]1O	1077995440	VPUNMTHWNSJUOG-OHFGJSPPSA-N	534.690	3.110	0	40	KGAB	biogenic
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n32)cc1	630856	UYHQXLLXHWTFIN-YMSBRDKKSA-N	508.596	3.213	0	40	KGAB	
COc1ccc(CCNC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C[C@H]2CCCO2)cc1OC	6240127	ZURXVDZIZKYKRV-HXUWFJFHSA-N	525.627	3.372	0	40	KGAB	
Cc1cc(C)c(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)c(Cl)c2)[C@@H](C)O)c(C)c1	13129018	MAZWGIMDVXMNSD-JLTOFOAXSA-N	503.404	3.128	0	40	KGAB	
COC(=O)c1ccc2c(=O)n(CCO)c(SCC(=O)N(Cc3ccccc3)Cc3ccccc3)nc2c1	13129789	GDDFPRAGIZBOKJ-UHFFFAOYSA-N	517.607	3.497	0	40	KGAB	
COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	20005523	SJVDMSQMTAAXNZ-FQEVSTJZSA-N	500.573	3.249	0	40	KGAB	
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)Nc3ccc(Cl)cc3)C(=O)[C@H]12	28295094	DKFGAYHDYXEGOX-RILBPXLRSA-N	504.033	3.348	0	40	KGAB	
CCCOc1ccc([C@@H]2CN3C(=O)CN(CCN4CCOCC4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OC	70692391	DLRMMOGVTSBCSN-FWUCURJTSA-N	546.668	3.329	0	40	KGAB	biogenic
CCSc1nnc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)s2)s1	97961697	KAGAHJODEZIFET-UHFFFAOYSA-N	571.757	3.269	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	103790180	PJUNJZBXFKLCGL-ZKZBLMLZSA-N	550.633	3.394	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NC[C@@H]3CCCO3)c(=O)cc1[C@@H](NC(C)=O)CC2	108447824	AUYNZXPWKCAQKI-REWPJTCUSA-N	553.656	3.350	0	40	KGAB	biogenic
O=C(O)CNC(=O)CNC(=O)CNC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1	150383093	BBRQMKNGUIIRBT-PMERELPUSA-N	668.772	3.440	0	40	KGAB	
CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC	205870139	MYMSSMVUSXCDEW-XNTDXEJSSA-N	516.357	3.357	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223112910	PRPCFXPKFLRRDC-AREMUKBSSA-N	522.671	3.076	0	40	KGAB	
O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)c1	223202501	WYWOWRCJOCMABS-BJKOFHAPSA-N	536.610	3.433	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223435937	LMRBMXPSOVHPMO-SANMLTNESA-N	540.661	3.215	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223491987	DMTARVSLEUBUQN-FQEVSTJZSA-N	503.665	3.357	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223969282	PQWPVPHBQCAYFF-QGZVFWFLSA-N	550.475	3.317	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224643682	KNXKNAXHPDMGIL-QHCPKHFHSA-N	533.691	3.358	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1	225124602	XHQRYEVNMJEFCW-UHFFFAOYSA-N	512.557	3.007	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225153540	BTYLGBNADKNKCN-RBUKOAKNSA-N	509.072	3.285	0	40	KGAB	
O=C(NC[C@H]1COc2ccccc2O1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	225259932	MYNVHLHLRIPMDU-SBUREZEXSA-N	500.960	3.253	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225442689	DAHYJVQFNHOBEJ-NHCUHLMSSA-N	531.675	3.336	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225452787	WKLQQDPNRNBMSC-HNNXBMFYSA-N	530.872	3.340	0	40	KGAB	
S=C(NCCN1CCOCC1)Nc1nc(N2CCc3ccccc3C2)cc(N2CCc3ccccc3C2)n1	225904830	VKPYYUYTLKKLRZ-UHFFFAOYSA-N	529.714	3.221	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1	260914234	FECSOFDIIQEQSP-OAQYLSRUSA-N	520.671	3.245	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3ccc(C)cc32)cc1	260937123	PBIVWMLIOKFKCZ-IQGLISFBSA-N	544.651	3.241	0	40	KGAB	
COc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(OC)c1	408684250	ONGYHXNXPVSXQB-LPYSSPEISA-N	540.572	3.466	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(F)cc1	409113997	HZQIUJKMSUUHNF-SNCOZNQQSA-N	539.588	3.421	0	40	KGAB	
COc1cc(CN(C)C[C@@H](O)Cn2c(C(F)(F)F)nc3ccccc32)ccc1OCCN1CCOCC1	585272033	IOXXXNWUWIQAFX-HXUWFJFHSA-N	522.568	3.268	0	40	KGAB	
CC(=O)O[C@H]1[C@H](O[C@@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@H]5C[C@H](O)[C@@H]4C2(C)C)OC[C@@H](O)[C@@H]1O	605848694	KILZIJKCZIGLFJ-JLLQQZSCSA-N	664.877	3.471	0	40	KGAB	
C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C(=O)c1cc(-c3ccccc3Cl)on1)CC2	643564083	FOEZKPOVUSTRCC-SFHVURJKSA-N	517.026	3.429	0	40	KGAB	
COc1nc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1	1772820559	KVGQFDSHCXICPE-UHFFFAOYSA-N	519.031	3.144	0	40	KGAB	
CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)c2C(N)=O)C1	3007316	LYHPWCAWINCRKY-UHFFFAOYSA-N	538.651	3.145	0	40	KGAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1cccc2ccccc12	3378727	OUDUAPKOFPVJPY-UHFFFAOYSA-N	510.568	3.194	0	40	KGAB	aggregator
CCOC(=O)N1CCN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)CC1	9968854	OBRMVUYREMKLNM-UHFFFAOYSA-N	510.012	3.153	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)cc1	12703798	HAWBFMKJVNXIBQ-RDGATRHJSA-N	506.607	3.358	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccc2c(c1)OCCO2	14398807	MMLHVPOTSYRECD-UHFFFAOYSA-N	509.584	3.183	0	40	KGAB	
CCOC(=O)C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1	14943640	SIBKPIJLMKFZBB-OAQYLSRUSA-N	518.536	3.394	0	40	KGAB	
COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)cc(Br)c1OCc1cccnc1	22107307	IWTLYZXAITVBKG-UHFFFAOYSA-N	506.422	3.411	0	40	KGAB	
COc1ccc(OC)c(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1	59671396	LPZDJWOZVLCFRX-SJLPKXTDSA-N	540.461	3.180	0	40	KGAB	
CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(F)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)O	79183228	MINBUKAFVRAUDG-FCEKVYKBSA-N	716.767	3.009	0	40	KGAB	biogenic
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)cc1OC	100277716	DCRCRZKELJHXIB-PZGXJGMVSA-N	618.647	3.100	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2cccc3ccccc23)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(O)cc2)c1N	100284778	BSLKUVLZLKGVIG-YADARESESA-N	545.621	3.366	0	40	KGAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1	100337347	KYTONQCARNJJMK-DFHRPNOPSA-N	571.590	3.016	0	40	KGAB	
CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@H]2[C@H]2[C@H]3[C@H](O)[C@@]4(C)O[C@@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6[C@]4([C@@H]12)[C@@H]35	100767923	OVZIMEDUADJHPN-ZWUPMBOUSA-N	512.643	3.014	0	40	KGAB	
CCN(CC)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	101175069	UNWQKNQSSDQBDI-OHUPNDKZSA-N	527.668	3.231	0	40	KGAB	
COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)cc1Cl	101354075	CHHZBUBZGNXCCQ-UHFFFAOYSA-N	554.987	3.278	0	40	KGAB	
C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	102877109	DHGAIEUARMFHHV-HXUWFJFHSA-N	542.652	3.067	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	107803163	NTVHVLVURXNAOQ-GJISQHIDSA-N	521.639	3.351	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222585132	LUQWSIMKISCMPK-NRFANRHFSA-N	538.066	3.209	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222666072	OLQNJAXKCQNYCT-HNNXBMFYSA-N	544.457	3.432	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224047770	GHIXRUFBGZNHLL-HSZRJFAPSA-N	533.691	3.236	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224198698	DFGKJYOSQGZCTE-OAQYLSRUSA-N	510.056	3.367	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224568388	KPFJRQYDCRBMOI-NRFANRHFSA-N	540.480	3.167	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225035694	BYMZEZHUFJTZOG-HXUWFJFHSA-N	519.664	3.194	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225453141	ATSKOECDUCMGSU-AWEZNQCLSA-N	546.871	3.040	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1	226084022	ZGKHEBDVZTYHMX-AMGIVPHBSA-N	549.649	3.207	0	40	KGAB	
COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@@H]3C=Cc4ccccc4N32)c1	229817256	OUVMHTRJLYGUCD-XVZMSMGLSA-N	539.544	3.461	0	40	KGAB	
C/C=C(\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@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@]13OC(C)=O	257402918	DBXFAPJCZABTDR-CNFUGZBMSA-N	831.912	3.388	0	40	KGAB	biogenic,in-vitro
COc1cccc(CN(C(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260776978	YJQMBFOLVWWGCR-OAQYLSRUSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260828003	ZMLGKXCRCYSVEF-HXUWFJFHSA-N	531.675	3.254	0	40	KGAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)cc1	408652179	FPJYTWFKCRIWBX-SFHVURJKSA-N	560.401	3.081	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C)c2)cc1C	408674896	LTVSLLXLORKZCL-UHFFFAOYSA-N	503.602	3.078	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	408713869	BKTLCVJMVQKDBO-QGZVFWFLSA-N	576.524	3.195	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409031985	IGPXKMIDOJQLQP-JEYMYLTASA-N	673.538	3.437	0	40	KGAB	
COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CC(=O)NCc2cccs2)c2ccc(Br)cc12	409139056	LVMBUVLQYQFVAX-UWVJOHFNSA-N	561.483	3.355	0	40	KGAB	
COc1c2c(c(CNC(=O)c3ccc(NC(=O)COc4ccccc4)cc3)c3c1OCO3)CCN(C)C2	524729358	PQZIGQULILFWNW-UHFFFAOYSA-N	503.555	3.359	0	40	KGAB	biogenic
COCC(=O)N1CCCN(C)CCN(C(=O)c2snnc2-c2ccc(OC)cc2)Cc2ccccc21	643555040	RCQVQGLIYGILPN-UHFFFAOYSA-N	509.632	3.171	0	40	KGAB	
CC(=O)N(C)CCC[C@H]1C(=O)N(C)CCCCN(C(=O)CCc2c(C)noc2C)CCCOc2ccccc2C(=O)N1C	643560320	KRVHENSJIYZMHG-NDEPHWFRSA-N	597.757	3.473	0	40	KGAB	
O=C(CCC(=O)N1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)Nc1ccccn1	2037879588	GDOLLPLSNJIRCZ-OYUWMTPXSA-N	587.721	3.008	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@H]1c1cccs1	1023674	NHNLKIBFKVAJTF-FJJYYWMZSA-N	535.441	3.337	0	40	KGAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)[C@H](C(=O)NC1CCCC1)c1ccc(O)cc1	6600066	STWUNWOXMAYMLM-SANMLTNESA-N	520.634	3.409	0	40	KGAB	
Cc1cccc(CCN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(O)cc2)c1	12474289	RAGOASMRKHDOPL-HSZRJFAPSA-N	521.643	3.323	0	40	KGAB	
COc1ccc(C(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)N(C)Cc1ccccc1	12482748	MHAGBHOOKMVDBX-UHFFFAOYSA-N	525.583	3.270	0	40	KGAB	
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)cc1	13677592	NWHQDXFPOKGYPT-UHFFFAOYSA-N	515.613	3.069	0	40	KGAB	
CC[C@@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1Cc1ccccc1)N(C)C	14094869	BDFLLAOUFLSRPB-JXFKEZNVSA-N	502.666	3.106	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2cc(Cl)cc(Cl)c2)cc1	22933230	CDNUXDNQYHBFPO-UHFFFAOYSA-N	513.491	3.251	0	40	KGAB	
CC(C)NC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccc(Cl)cc3)c2=O)cc1	35377735	ICTFPWIOEAMOSD-UHFFFAOYSA-N	519.001	3.189	0	40	KGAB	
COC(=O)Cn1c2c(sc1=O)[C@H](c1cc(OC)c3c(c1OC)OCO3)CC(=O)N2c1ccc(F)cc1	66089742	UVHLDFCEYKXSRF-HNNXBMFYSA-N	516.503	3.168	0	40	KGAB	
C[C@@H](c1nc(N2CCOCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	100036360	UUDJHKMUDGONKU-SFHVURJKSA-N	546.491	3.296	0	40	KGAB	
C[C@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1	100469623	VPNIQGRFZCTBEZ-DUPMHHLHSA-N	578.735	3.027	0	40	KGAB	
CC[C@H](c1nnc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1Cc1ccccc1)N(C)C	103121489	BZGXFBYYDLPOIA-HYBUGGRVSA-N	572.757	3.479	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	103788160	UDVKKSSQANUKCA-OWMRDYPQSA-N	610.426	3.022	0	40	KGAB	
COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)N4CCN(c5ccccc5)CC4)C(=O)N23)cc1OC	150408587	JHSYJCZWCFFEIY-HHHXNRCGSA-N	640.766	3.493	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	222852707	MZJHNVOUYIHXQD-AREMUKBSSA-N	523.655	3.156	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222962898	BRMYUWITUSYNNL-FQEVSTJZSA-N	515.676	3.402	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)s1	223207990	KDCZFESLCASVEE-UHFFFAOYSA-N	505.043	3.274	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223748538	VVPUGINNVGSCIC-AREMUKBSSA-N	541.645	3.377	0	40	KGAB	
CC(C)c1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(=O)(=O)c2ccccc2)cc1	224202515	FDQYPVHPQUGGRC-UHFFFAOYSA-N	559.710	3.451	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)s1	224655685	PTQRWWFNFKHJBB-QGZVFWFLSA-N	555.059	3.360	0	40	KGAB	
Cc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	224684255	OZNCJWCVDLCDPV-SFHVURJKSA-N	524.481	3.465	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224686454	YXLMSXQNZLQDLI-INIZCTEOSA-N	528.444	3.296	0	40	KGAB	
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@H]2C1	256404568	APTNOIWSCDBIAS-CIVJVLPTSA-N	520.707	3.120	0	40	KGAB	biogenic
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	260787269	MEUBGQAXMLRRPG-HXUWFJFHSA-N	529.659	3.090	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260873384	FXBDXUYEHQVMFS-OAQYLSRUSA-N	533.691	3.440	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)Oc3ccc(C)cc32)cc1	260888109	HLFVQKAUBFSKHI-MUUNZHRXSA-N	599.731	3.239	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	261003457	SDLPEASIBAVIOR-FPOVZHCZSA-N	503.665	3.410	0	40	KGAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(=O)(=O)N(C)C)cc2)c1	408543027	BYEOOQFTAHSION-UHFFFAOYSA-N	502.618	3.047	0	40	KGAB	
CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@@H](C)O)CC2=O)cc1	408581843	UTANTPKHVRTONA-AEFFLSMTSA-N	532.435	3.187	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1C(=O)N1CCOCC1	408693192	KCDLGEBFAZLMRD-UHFFFAOYSA-N	501.605	3.031	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(F)c(F)c1	408696062	ZIJHTJWQRKLVKI-UHFFFAOYSA-N	513.519	3.309	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032068	IQZBDBIUQZOPTH-QDNAUZDWSA-N	571.051	3.402	0	40	KGAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccccc2F)ccc1OC(C)=O	409377001	DXLIHIFDXCEGOS-UIOOFZCWSA-N	627.530	3.168	0	40	KGAB	
CC(=O)N1CCN(Cc2cccc(OCCCn3ccnc3C)c2)C[C@@](O)(COc2ccc(C)cc2)C1	585273777	UMYNYSSZHVEETC-LJAQVGFWSA-N	506.647	3.443	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)cc4)c(=O)n32)cc1	630901	VGVPEYUTLHGMPT-YMSBRDKKSA-N	506.580	3.121	0	40	KGAB	
CCOC(=O)C1=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2C(N)=C(C(=O)OC)[C@@H]1c1c(F)cccc1Cl	2604592	WGEITLFRJBIVQL-FJJYYWMZSA-N	567.397	3.135	0	40	KGAB	
COc1cc(Nc2nc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nc3ccccc23)cc(OC)c1	2949104	XHELRQZMICXMLO-UHFFFAOYSA-N	553.666	3.489	0	40	KGAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccccc1OC(F)F	3365645	JCXYBUBPGMLDLQ-YBJDMEARSA-N	503.911	3.001	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)cc1OC	6074665	JKZRBYLMQMNLAH-AREMUKBSSA-N	576.610	3.411	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccccc1)N1CCN(c2ccccc2F)CC1)OCO3	6446385	DVFKBIOWVZINDO-HHHXNRCGSA-N	539.571	3.342	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccco3)n2)cc1	7060550	QWTMMFUASGVTLC-OUTSHDOLSA-N	604.664	3.067	0	40	KGAB	
CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)ccc1OC	13677052	ABMOHPQXLSLESR-UHFFFAOYSA-N	509.993	3.310	0	40	KGAB	
CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)S(C)(=O)=O	20060995	UPEBRKDVQOIUKI-UHFFFAOYSA-N	521.592	3.430	0	40	KGAB	
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1	38139436	GJVAQJXAVRUOQT-UHFFFAOYSA-N	534.638	3.493	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(N4CCCC4=O)c3)cc2)c(OC)c1	60028904	GJSJGUHYIYCPBG-UHFFFAOYSA-N	561.638	3.441	0	40	KGAB	
Cc1sc2nc(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)n(CCCN3CCOCC3)c(=O)c2c1C	97948295	ZUYBNPBNYGEATG-UHFFFAOYSA-N	561.755	3.177	0	40	KGAB	
CSCC[C@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12	98006382	YPVNQWIKSCUHKB-PLSDRPBFSA-N	580.710	3.344	0	40	KGAB	
COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1	103006918	PDYSFUKXYFIABB-UHFFFAOYSA-N	561.296	3.474	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)CC2)cc1C	103021674	FMDDLWIPKXRWQS-UHFFFAOYSA-N	555.722	3.390	0	40	KGAB	
CCOC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@]2(C(=O)NC(=O)N(Cc3ccccc3)C2=O)[C@H]2c3ccccc3C=NN12	103680001	ZOEQKGZZYIVJKO-YSRRZRNESA-N	552.587	3.380	0	40	KGAB	
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	116768655	VIMWCJCTUPAQBQ-TXGFFYAOSA-N	611.624	3.001	0	40	KGAB	in-vitro
COC(=O)[C@]1(CCSC)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	169299642	NUGKYDROHPXWAX-DVAKJLRASA-N	526.611	3.021	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O	222866193	SBXZPVSRDIYUPF-QHCPKHFHSA-N	503.665	3.356	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224643842	KJYUZTMGVFQGOJ-HSZRJFAPSA-N	533.691	3.358	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224995502	SGQMVRUQWBUURX-WOJBJXKFSA-N	517.648	3.294	0	40	KGAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225493448	PWOMVFFFZDNMAX-NRFANRHFSA-N	503.665	3.492	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)c1	226046452	XMVGYIRGYJOWLG-UHFFFAOYSA-N	531.656	3.050	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)C2)cc1Cl	226049520	XHGITBUIYHENAA-QGZVFWFLSA-N	517.007	3.447	0	40	KGAB	
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2O1	260749271	UNMZTQWPKXLMIB-CUNXSJBXSA-N	551.640	3.380	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(I)c1OCc1ccc(F)cc1	408548987	OXCNRRHAVMNVQH-RQZCQDPDSA-N	554.312	3.474	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@@H](C)N(c2ccccc2)S(C)(=O)=O)cc1OC	408609619	PJUKEEYBEFYGLG-LJQANCHMSA-N	525.627	3.470	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)c(OC)c1	408704440	NLDKCXGTRZBTEL-KRWDZBQOSA-N	591.664	3.069	0	40	KGAB	
COc1cc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409165610	ABLCLEQRQSOSLK-ZKEKZPBLSA-N	656.157	3.095	0	40	KGAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)c(F)c3)C2)cc1OCCn1ccnc1C	585288261	ZNPJCEBVZNQLRN-UIOOFZCWSA-N	520.001	3.448	0	40	KGAB	
Cc1cc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CCC(=O)NCCc4ccccc4)C(=O)N23)[nH]n1	2967414	VAMSDRRXJXQGGJ-OAQYLSRUSA-N	529.626	3.188	0	40	KGAB	
Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c(=O)n(-c2ccccc2)n1C	6343437	JXVMYRNYXZPCPB-IBGZPJMESA-N	592.630	3.240	0	40	KGAB	
O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1	8635648	ZCUREEXBPWKEEY-MZLICYQSSA-N	507.075	3.290	0	40	KGAB	biogenic,in-vitro
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	16026480	IMVGSRICQLARGJ-TUAOVVRQSA-N	520.545	3.261	0	40	KGAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	16682463	MZBQCTDEXANSBN-OXRZLYTFSA-N	503.374	3.162	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(CS(=O)(=O)N2CCCC2)cc1	20042796	ZMRNUKROMOTGKJ-UHFFFAOYSA-N	521.661	3.048	0	40	KGAB	
O=C(Nc1ccncc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	33353545	YRXVCOLMVVHKAD-UHFFFAOYSA-N	583.692	3.155	0	40	KGAB	
CCn1cc(C(=O)Nc2cccc(C(=O)OC)c2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338274	JXXIVPFZUHWPCT-UHFFFAOYSA-N	525.631	3.070	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)N[C@@H](C(=O)O)C(C)C	70699706	KNIMEWWMESSRKF-YESUCWJGSA-N	530.625	3.394	0	40	KGAB	biogenic
O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1	101506781	ZNSVOHSYDRPBGI-UXWDXCIHSA-N	568.600	3.308	0	40	KGAB	
Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)[C@H]2CC(=O)N1CCC(c2nc3ccccc3s2)CC1	103032588	BCLBLYFDVRROIN-IBGZPJMESA-N	529.622	3.037	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)Cc2ccccc2)cc1OC	105965432	YKTLCKNGTFXAPD-UHFFFAOYSA-N	539.654	3.252	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(C)c(C)c3)S(=O)(=O)c3ccccc3)CC2)cc1	113634192	PVEYAPPRZZYPNA-UHFFFAOYSA-N	541.695	3.340	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)CC1	222592250	PGJCGDDWQXTULZ-UHFFFAOYSA-N	527.039	3.434	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223269821	LIVLXKBEUKWSED-FQEVSTJZSA-N	558.484	3.474	0	40	KGAB	
O=C(NCCO)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223464346	IIRYKIIFNUSDQS-MUUNZHRXSA-N	553.656	3.078	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223857441	XWQHZCKKIQNANQ-UHFFFAOYSA-N	548.589	3.251	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccccc2)cc1OC	225024662	CNCJKBOFMIMVMJ-UHFFFAOYSA-N	513.597	3.451	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	225999643	MUQJFRLPQYRADI-RUZDIDTESA-N	508.596	3.196	0	40	KGAB	
CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)CCCn3cccn3)C2)CC1	257320185	VVQZIEPKEPLJDY-SANMLTNESA-N	502.059	3.169	0	40	KGAB	
Cc1cc(Br)ccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1	408578303	KRNIKJKGVGQGCV-UWJYYQICSA-N	530.419	3.423	0	40	KGAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1C(=O)NC[C@H]1CCCO1	408616989	BXXSWEMZSKUKQV-OAQYLSRUSA-N	569.611	3.340	0	40	KGAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1	408661373	VONNUHPDSSLTLK-CQSZACIVSA-N	553.207	3.195	0	40	KGAB	
CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)CC2)cc1	408681758	SGVQTGFGMFLWFQ-LJQANCHMSA-N	517.673	3.357	0	40	KGAB	
CCOc1ccccc1NC(=O)COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	408690433	VIRRGNCIBBATLZ-SALAOISXSA-N	510.546	3.459	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408824018	PBFBNDBXFMYONV-ZKZBLMLZSA-N	566.632	3.058	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OCC	409056329	LNKVQRWCUOBMMJ-OQLLNIDSSA-N	563.366	3.231	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409106344	LKWTYFFUEBEVKH-RLFCKUQXSA-N	644.544	3.347	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCCN3CCCCCC3=O)c(OC)c2)C[C@@](O)(COc2ccc(F)c(F)c2)C1	585280448	NTARLYFIFGWRHM-YTTGMZPUSA-N	619.706	3.246	0	40	KGAB	
CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NC2CCC(F)(F)CC2)NC(=O)c2ccccc2OC[C@@H](CC(C)C)NC1=O	643564665	YQGJZEJUCGXFKI-GPYREICYSA-N	564.674	3.323	0	40	KGAB	
O=C(Cc1ccccc1F)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643579217	WIQLQPWDRKVUOA-RRPNLBNLSA-N	526.649	3.318	0	40	KGAB	
COc1cccc(-c2ccc3c(c2)OCCC2(CCN(Cc4ncccc4C)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1	1548891191	YKOKXQBHVOAULC-NAKRPHOHSA-N	606.745	3.123	0	40	KGAB	
CN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NC2CCCC2)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C1=O	1615159698	OFMXWYVIHSXABY-NSOVKSMOSA-N	592.737	3.468	0	40	KGAB	
COC(=O)Nc1ccc(O[C@@H](C)C(=O)OCCOC(=O)[C@@H](C)Oc2ccc(NC(=O)OC)cc2)cc1	2061000125	NFYIKYPKATUKFY-IYBDPMFKSA-N	504.492	3.364	0	40	KGAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)sc2c1CCN(C(C)=O)C2	3007248	IARRKEZHUKBLFR-HNNXBMFYSA-N	519.645	3.255	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)cc1	12703794	HAWBFMKJVNXIBQ-DHLKQENFSA-N	506.607	3.358	0	40	KGAB	
CCCCn1c(N)c(N(CCC(C)C)C(=O)[C@@H]2CC(=O)N(c3cccc(SC)c3)C2)c(=O)[nH]c1=O	24765566	LYKNQEYIHZUTCQ-QGZVFWFLSA-N	501.653	3.073	0	40	KGAB	
O=C(NC(=S)Nc1ccc(I)cn1)c1ccccc1I	100315034	BXEPVEJQYXIHLR-UHFFFAOYSA-N	509.110	3.418	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]3C2=O)[C@H]2[C@@H]4Sc3[nH]c(=O)sc3[C@]2(C)CC)cc1	101273399	HPNONBOBUBEYER-FWOUWEOVSA-N	555.678	3.261	0	40	KGAB	
COC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](C)O	102056626	CVTZNDMJTWRTRV-WBWZXODPSA-N	633.742	3.468	0	40	KGAB	
Cc1cc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2CCCCCC(=O)NCc2ccc3c(c2)OCO3)OCO4)n[nH]1	102755797	UICQLNXUWABJST-UHFFFAOYSA-N	606.661	3.493	0	40	KGAB	
Cc1cc(Cl)ccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	105585026	IRBRPLLQTAAMGK-QHCPKHFHSA-N	534.059	3.351	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2C)cc1	108882503	VQZVHDYOPRTIPO-UHFFFAOYSA-N	543.667	3.158	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)c1	222823119	AFTNXSZKYVZGIW-UHFFFAOYSA-N	550.058	3.325	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223344267	OXDBLEXOXCBWEQ-IBGZPJMESA-N	546.473	3.330	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	224029555	KZOSBNJTCCZRGX-OAQYLSRUSA-N	569.680	3.461	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	225406100	LJTDLQRXRNNUNC-XMMPIXPASA-N	503.665	3.357	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2c(OC)cccc2OC)Cc2ccccc2)cc1OC	226010580	IOKCMFJKXFQDJN-UHFFFAOYSA-N	514.600	3.228	0	40	KGAB	
CN(CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1	226020416	PRBIQSRIDCNDRC-QHCPKHFHSA-N	514.003	3.071	0	40	KGAB	
CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CC(=O)Nc5ccc(Cl)cc5)C(=O)[C@@H]43)[C@H]21	245227362	DKFGAYHDYXEGOX-RMADRBSHSA-N	504.033	3.348	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	260961096	LCICSMDZAKEVEO-URXFXBBRSA-N	502.681	3.330	0	40	KGAB	
O=C(NCc1ccc2c(c1)OCO2)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	408597352	VAVNQXBGHIMDRT-HXUWFJFHSA-N	517.401	3.384	0	40	KGAB	
CC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)cc1	408650855	CEEOQGFENSASKB-HSZRJFAPSA-N	513.550	3.083	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1	409035819	QJBYPNHOFCVEAC-ZDGAQAAHSA-N	581.094	3.431	0	40	KGAB	
COc1cc(C)ccc1OCCNC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)COc2ccccc2C(=O)N1	643579214	VZTVSRUEQIOWLH-URORMMCBSA-N	624.779	3.484	0	40	KGAB	
COc1cc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2cc1OC	924898	QQPUZELGHYURHR-UHFFFAOYSA-N	523.567	3.103	0	40	KGAB	
O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc(-c2ccccc2)cs1	3222595	GQTSFJXZKLKAHA-DHZHZOJOSA-N	513.597	3.026	0	40	KGAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cn3nc4c(Cl)cc(Cl)cn4c3=S)CC2)cc1	3312353	MUTOKCRUPZFJEV-UHFFFAOYSA-N	530.459	3.313	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC(C)(C)CC)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1	6077433	ZOGXBIOILUSSJC-OAQYLSRUSA-N	524.647	3.306	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	6545261	CZYPDOIYVLOYOZ-BYHQVZLYSA-N	527.396	3.290	0	40	KGAB	
CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N(CC)CC)cc3)n2CC)n1	6878481	NSWKBQPRXNPLIB-UHFFFAOYSA-N	566.731	3.288	0	40	KGAB	
O=C(CN1CCc2sccc2[C@@H]1c1cccs1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	12700832	GDYCWJWLWZOCMF-XMMPIXPASA-N	517.698	3.094	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc(Cl)cc2)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)c1N	12706370	WYRCROUQTLNMEU-KSSFIOAISA-N	520.036	3.222	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1)C(=O)O	12870926	VEWJVIDJCZGNJZ-RTFZILSDSA-N	528.650	3.458	0	40	KGAB	biogenic
COc1ccccc1N1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCC2)CC1	20081082	YSRIXEDMKGMEAZ-SANMLTNESA-N	529.601	3.279	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1	103035842	NSPZPPYCIWIANY-RUZDIDTESA-N	563.661	3.340	0	40	KGAB	
O=C(O)CCN(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	159978819	GQQUPWNDCRMQNX-YIYQUBJESA-N	827.998	3.127	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O	222428566	OKNVBYTTYCDTCD-QFIPXVFZSA-N	503.665	3.492	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222865752	PIEPMBFPXZNQOW-QHCPKHFHSA-N	503.665	3.410	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223438262	ZITHIVDJENDYGH-OAQYLSRUSA-N	503.665	3.412	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223588643	IBPANXDJYWKDLF-DEOSSOPVSA-N	501.649	3.379	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223747252	YEBQVSKNTKLOBW-MHZLTWQESA-N	553.681	3.246	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223810754	KHCFTZGTNRBRAY-FQEVSTJZSA-N	501.649	3.246	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224137269	JSDQZTAIMIDWAZ-JOCHJYFZSA-N	515.632	3.048	0	40	KGAB	
Cc1ccc(Cl)cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1	224437031	RLALPBJNANOHRF-UHFFFAOYSA-N	608.138	3.060	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	224691616	CKJWXAWJBJLQML-KRWDZBQOSA-N	552.491	3.360	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224719781	WSXQBHMUSYCFHW-QGZVFWFLSA-N	580.501	3.420	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225220120	JTYQIWZWWWZWQW-HXUWFJFHSA-N	506.024	3.208	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225586784	DDBCGIDDUKXKAU-GOSISDBHSA-N	521.611	3.043	0	40	KGAB	
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)NCc2ccccc2)cc1	227140630	LALNUKIZDNBZFX-HEIHHBAOSA-N	595.696	3.420	0	40	KGAB	
COC(=O)C1=C2Nc3ccccc3[C@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CCO[C@@H]6CCN6CC[C@]8(c9cccc(OC)c9N(C4)[C@]58O)[C@H]67)[C@@H]4OCC[C@@]4(C1)[C@H]23	257439709	HUWNUSVUJDHPHX-KGGSUNSYSA-N	734.894	3.481	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)C2)cc1	260749333	UVHWGVMWYNRBAE-IBGZPJMESA-N	515.661	3.180	0	40	KGAB	
Cc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)S(C)(=O)=O)cc1C	408549313	XETLANYRJDLEHA-MRXNPFEDSA-N	508.647	3.354	0	40	KGAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1	408613671	XDOGXXUJMVIUMA-UHFFFAOYSA-N	541.626	3.304	0	40	KGAB	
CCOc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1	408657325	PBIUKDSYJVPPCL-JOCHJYFZSA-N	515.566	3.279	0	40	KGAB	
CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n21	409010184	ARAWLKXZPKWEOF-XXMKCSCWSA-N	547.633	3.313	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(F)cc1	409119812	SYXQWUNDSINAFH-LCPUNJGISA-N	556.413	3.047	0	40	KGAB	
CCCc1nc(C)c2c(=S)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12	575346435	MCSQZXZRMSVFGJ-UHFFFAOYSA-N	504.682	3.440	0	40	KGAB	in-vitro
CCn1cc(CCC(=O)N2CCC3(CCCCOCCCNC(=O)[C@H](C)NC3=O)CC2)c2ccccc21	643564055	ADWBJACCVYBXGZ-QFIPXVFZSA-N	510.679	3.414	0	40	KGAB	
Cc1nc(C(=O)N2CCC[C@H]3NC(=O)COc4ccccc4C(=O)N[C@@H]4CCOC[C@@H]4CC=CC[C@@H]32)cs1	2037819020	FWFCTJIMDYUVNS-BQUSRXHISA-N	538.670	3.105	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Nc2cc(CC3CCNCC3)ncn2)nc1)C(=O)O	2037879706	MBJWEVYKBCHRRE-UIOOFZCWSA-N	573.698	3.114	0	40	KGAB	
CC(=O)O[C@@H]1C=C[C@](C)(O)C(=O)[C@@H](C)CC=C[C@@H]2[C@@H](O)C(C)=C(C)[C@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]213	2060993609	NAIODHJWOHMDJX-ULANXHFPSA-N	507.627	3.061	0	40	KGAB	
CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCN(C(C)=O)C3)cc1	2725224	MXXXNNLDHOCWEE-UHFFFAOYSA-N	520.677	3.075	0	40	KGAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	6600970	YQENNFQFKGEVQU-KNQAVFIVSA-N	541.605	3.045	0	40	KGAB	
COc1cccc(N2C(=O)[C@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1	8972137	BFDGTYNIQISKPM-VVEDBRRQSA-N	510.525	3.483	0	40	KGAB	
O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	12702563	FSSLRGBKMDKVCE-UKILVPOCSA-N	524.572	3.426	0	40	KGAB	
C[C@@H](C(=O)OCC(=O)c1cc2c3c(c1)CC(=O)N3CCC2)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O	13026904	SNCZHTRPSFXLTQ-NSHDSACASA-N	501.322	3.239	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C/c3ccc(C(=O)OC)cc3)c2=O)=N1	22844991	NIRBBDITDAUZTA-NLZIUFDSSA-N	520.607	3.374	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCCN3C(=O)S/C(=C\c4ccccc4Cl)C3=O)CC2)cc1C	97981521	GXAKHGPEVQLCDB-KQWNVCNZSA-N	577.128	3.116	0	40	KGAB	
CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Sc1nnc(COc2ccc(Cl)cc2)n1C1CCCC1	150424798	RFIVAFIZUIRXPQ-ZNJORYLTSA-N	639.127	3.374	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222531195	RWQXUZICVXJDAV-GBXCKJPGSA-N	518.680	3.030	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222593503	MCCFANMQVUIBJG-NBGIEHNGSA-N	515.676	3.420	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222854724	PYSSAIBYZYZUKG-KRWDZBQOSA-N	527.062	3.424	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222949397	LANWTSDWEIOJFN-OAQYLSRUSA-N	515.676	3.356	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223255843	WQARUFYNFXAVGY-LJQANCHMSA-N	546.473	3.330	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223485520	NTRVWXRAQKLYEV-FQEVSTJZSA-N	519.664	3.194	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NCC(C)C)c1	224442428	PVGLPPSUIOVXSD-QFIPXVFZSA-N	532.707	3.114	0	40	KGAB	
COc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1	224793481	LZKPVSBKWUHIBA-UHFFFAOYSA-N	524.020	3.069	0	40	KGAB	
COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225126054	LEXYAIKIYVPPOE-VWLOTQADSA-N	549.649	3.004	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225437463	GCDDZYNZCBGPAA-RBUKOAKNSA-N	585.508	3.432	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225505271	CFMZAONVGVHNNZ-XMMPIXPASA-N	514.047	3.492	0	40	KGAB	
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]2c1ccccc1O	245228887	IHJNDCVVDVBQQE-IEVHOWESSA-N	514.625	3.260	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1OC	260746337	RIXSROCWDCHQFE-RBISFHTESA-N	579.675	3.215	0	40	KGAB	
Cc1ccc(N([C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1Cl	260888507	PEKUOUYZRAZJBB-LJQANCHMSA-N	558.122	3.173	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCO2	261123335	ZPKZMRKKPBXXTH-QGZVFWFLSA-N	521.611	3.043	0	40	KGAB	
Cc1c(Br)ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)c1C	408654571	KITPOHOJDYDCSD-AWEZNQCLSA-N	522.783	3.395	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1	408682433	YRHXNEXLRURSSF-UHFFFAOYSA-N	511.641	3.037	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)ccc3O)c(=O)n2[C@@H]1c1ccc(OC)cc1	408718822	MXNGHUKTMSVZHQ-JAORQVBISA-N	576.412	3.117	0	40	KGAB	
COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(C)C2=O)cc1I	408818912	PKPLWNPXOOBTOV-YHYXMXQVSA-N	559.119	3.114	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccc(Cl)cc1	409110308	BLACIYFHWXZHKM-MOBKVPTQSA-N	521.042	3.104	0	40	KGAB	
CCCCCn1c(COc2ccccc2Cl)nnc1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O	504253201	BFVBUCJGJBPILD-UOJUTNHLSA-N	641.143	3.449	0	40	KGAB	biogenic
CC(C)[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2n[nH]c3ccccc23)CC(=O)N1	643555909	BJYFXORUQAISRM-OAQYLSRUSA-N	512.010	3.402	0	40	KGAB	
O=C1C[C@@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)NC(=O)c2ccccc2OC[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N1	643567254	WZDWMLQQABIKSE-LMERMFHRSA-N	656.755	3.290	0	40	KGAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCN(c3ccc(O)cc3)CC2)cc1	6281721	ABDNSQVXAVPKQV-NDEPHWFRSA-N	537.624	3.497	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	8407485	ATNDUSFTRPGDAX-YOKWNPFVSA-N	650.491	3.437	0	40	KGAB	
CCOC(=O)c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2O)cc1	15912074	CNZVLQSIZODHBF-UHFFFAOYSA-N	506.558	3.179	0	40	KGAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(C2CCCCC2)CC1	20080868	MRHJJZQOAKTOAX-DEOSSOPVSA-N	507.639	3.428	0	40	KGAB	
COc1ccc([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	70707111	GHHJKYMMPLYQAF-GAAZCISXSA-N	568.586	3.223	0	40	KGAB	biogenic
CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC(=O)OC(C)(C)C	72130498	XSTLYYSUOLGWPF-XGAJZPNHSA-N	570.749	3.425	0	40	KGAB	in-vitro
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)C2=O)cc1	97980264	GYKPISLNRSKWKR-XQNSMLJCSA-N	558.682	3.012	0	40	KGAB	
O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1c(Cl)cccc1C(F)(F)F	103113915	KHWHSIAFKMXOBW-UHFFFAOYSA-N	524.876	3.314	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	222831172	JMMOOBQNZIQDKY-FQEVSTJZSA-N	525.627	3.062	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223145433	JVWWDOAKIWHYBO-JOCHJYFZSA-N	510.056	3.448	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	223376323	IQQLFPBDQRLYQU-VWLOTQADSA-N	509.628	3.444	0	40	KGAB	
CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1)S(C)(=O)=O	223402114	MGMJKIDKICEVRB-AREMUKBSSA-N	558.056	3.346	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C(=O)NC)c2ccccc2)cc1	223516678	GCBJWCJDLRBFRO-HHHXNRCGSA-N	523.655	3.442	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223765241	IAEKAYUKSDYVIP-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
COc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1	224366877	UHRPROFYDOCBPG-UHFFFAOYSA-N	511.438	3.195	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccc(Cl)c2)cc1	224438913	WIXIDXVZHFVAMC-UHFFFAOYSA-N	608.138	3.060	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224550238	WCBLQMNNNSJZKO-DEOSSOPVSA-N	519.664	3.194	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224612464	OIVWWPGXEBGZGV-JOCHJYFZSA-N	503.665	3.349	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224643799	KJYUZTMGVFQGOJ-QHCPKHFHSA-N	533.691	3.358	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224889388	PTGUWTCVJOZIIV-DEOSSOPVSA-N	519.664	3.049	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224939291	PARRYHDBUMKKPB-FQEVSTJZSA-N	561.701	3.345	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225004726	UBCNRMMNHIZJMD-FQEVSTJZSA-N	519.664	3.194	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225055373	IKPSNOMNOVDKGQ-GOSISDBHSA-N	571.481	3.043	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260763041	GFSBPAWAKXTYEN-LJQANCHMSA-N	519.664	3.192	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	261072885	PWTQIIHTFGSYFN-QGZVFWFLSA-N	505.612	3.126	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)c(Br)cc1OCC(=O)Nc1ccc(C)cc1	408548403	HSAWPGZFKLESEL-GIJQJNRQSA-N	546.374	3.239	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccs2)n2c(s/c(=C\c3cccc(OCC(=O)O)c3)c2=O)=N1	408833789	YKPPMLRSGHUNFF-DUBROFONSA-N	512.609	3.103	0	40	KGAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2OC)S(C)(=O)=O)cc1	408920440	HSQRYNRMTLVWKZ-UHFFFAOYSA-N	533.628	3.218	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3O)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409032317	CNIOKXRRHMIPKO-DKOMQPSQSA-N	524.595	3.005	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409085660	COANIXYNZNHDAB-MRCZTLKWSA-N	529.412	3.275	0	40	KGAB	
COc1cccc(NC(=O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)c1	409380401	MKFVIOGYIAUJHS-KAYWLYCHSA-N	639.566	3.037	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)c1	409409249	GLJRQMJISNFPOL-UHFFFAOYSA-N	501.586	3.095	0	40	KGAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CN(C(=O)COc3ccccc3C)CCO2)ccc1Cl	585285541	LGLXRBDFDMONFW-HHHXNRCGSA-N	517.022	3.261	0	40	KGAB	
CC(C)N1CCCN(C(=O)c2ccccn2)c2cc(F)ccc2CN(C(=O)CC2CCN(S(C)(=O)=O)CC2)CC1	643561175	ANWTWEKXQPTTDN-UHFFFAOYSA-N	573.735	3.372	0	40	KGAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4cccc(OC(C)C)c4)n3N)cc2)nc(C)n1	1885575	QVCOBAMLCHXYFJ-UHFFFAOYSA-N	568.685	3.385	0	40	KGAB	
CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc2c1CCN(C)C2	2725176	FYJDTLQRZWHORC-HOTGVXAUSA-N	504.678	3.015	0	40	KGAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)O)cc4)c(=O)n32)c1	4470174	YXDVIYWBWCGEDY-LMVGNEGFSA-N	555.612	3.346	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)N2CCCC[C@@H]2C)nc2ccccc2c1=O	12630720	YMGNQDWYWDCLQJ-SFHVURJKSA-N	514.673	3.438	0	40	KGAB	
O=C(Nc1ccc(Cl)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	13614697	PEUQZEIRRAJTGF-QFIPXVFZSA-N	520.032	3.043	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@H]1c1ccc(O)cc1	16740716	UUBXVRGULXZXPU-SRKIZSPNSA-N	516.522	3.114	0	40	KGAB	
COc1cc(/C=C/C(=O)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc(OC)c1OC	20029172	ZDRAHHVOFGFZTC-ZHACJKMWSA-N	529.593	3.319	0	40	KGAB	
O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1nn(Cc2ccccc2)c(=O)c2ccccc12	23054843	GAXPWETXUBUTKR-UHFFFAOYSA-N	501.568	3.168	0	40	KGAB	
O=C(CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[nH]1)NCCc1ccc(Cl)cc1	33357539	DLOQXLMIQNSNLO-UHFFFAOYSA-N	542.864	3.470	0	40	KGAB	
COc1ccc(N(CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl	59838029	PIYSSGDIBOJXGR-UHFFFAOYSA-N	596.127	3.428	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cnccc3NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)cc2)C[C@@H](C)O1	97985240	NBBYESGCZCUTMK-ODAXIHTASA-N	671.798	3.182	0	40	KGAB	
COc1ccccc1N1C(=O)[C@@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)[C@H]2C1=O	102442615	DLNGBFWGFYBRBJ-HDYLNDSGSA-N	508.538	3.366	0	40	KGAB	
COc1cc(OC)cc(C(=O)/C=c2/s/c(=C/c3ccc(Cl)cc3)c(=O)n2CC(=O)N2CCC(C)CC2)c1	102909400	XVDCQTOGYMMVIB-GFWXAMCKSA-N	541.069	3.331	0	40	KGAB	
CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(SC)c(C(=O)N4CCOCC4)c3)n2)cc1	223611445	SWJKYHZNDLLYDP-UHFFFAOYSA-N	532.644	3.150	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O	224003826	DXQMMOQMSOTPJT-HXUWFJFHSA-N	503.665	3.357	0	40	KGAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224015304	IOJVZHMBVBPFNB-RUZDIDTESA-N	533.650	3.388	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224700821	KADOJQMNQJKFFT-NRFANRHFSA-N	531.675	3.256	0	40	KGAB	
CC[C@@H](NC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC)c1ccc(S(C)(=O)=O)cc1	225436265	RBQOAQQFBZUNHX-HSZRJFAPSA-N	522.689	3.473	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	260762840	FZIBJXCUUGKZDV-OAQYLSRUSA-N	543.686	3.398	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260962808	LHRQHFJBFPSFQL-UXHICEINSA-N	501.649	3.030	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260965772	LSZKKYJIBQQSGT-SJORKVTESA-N	511.591	3.071	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1NC(=O)c1ccc(C)cc1	408561807	VLFIATJJKHAPCK-UHFFFAOYSA-N	523.611	3.491	0	40	KGAB	
O=C(O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(I)cc3)c(I)c2)C1=O	408589131	DBQCYQMFSXEMTR-OVCLIPMQSA-N	604.138	3.452	0	40	KGAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1	408655189	LJITVPLOHTXRIW-HNNXBMFYSA-N	536.368	3.235	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(N4CCOCC4)o3)c2=O)=N1	408869783	QWIBNCQJOKUWQW-LMTOTAIGSA-N	567.664	3.025	0	40	KGAB	
COc1ccc([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	409153168	CUXGCHAYBKUELT-RGDUZTMSSA-N	605.713	3.205	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(=O)(=O)N(C)C)cc2)cc1	409412192	SZXQICJMVNQNHY-UHFFFAOYSA-N	532.644	3.138	0	40	KGAB	
Cc1nn(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCC3(CCCCc4ccccc4OCCCC(=O)NC3)CC2)C1	643561708	CVDWNBFVPUXXSY-AREMUKBSSA-N	599.798	3.440	0	40	KGAB	
CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCCn3ccc(NS(C)(=O)=O)n3)ccc21	643571105	XANRCWAXGSGQED-UHFFFAOYSA-N	581.743	3.399	0	40	KGAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCc2cccc(CN3CCOCC3)c2)CCC(=O)N(Cc2ccccc2)CC(=O)N(C)CC(=O)N1	643572393	WICIJVSCKQYFHC-GIWKVKTRSA-N	754.929	3.124	0	40	KGAB	
Cc1cc(CN2CCC3(CCCCNC(=O)c4ccccc4OCCNC3=O)CC2)c(C)n1CCN1CCOCC1	643589087	NECYWAZPOAMUPP-UHFFFAOYSA-N	565.759	3.128	0	40	KGAB	
COc1cc(C(=O)NCCCCCCNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	8452216	FFQXZMCCVGEWPC-UHFFFAOYSA-N	504.580	3.458	0	40	KGAB	
CCOc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1	12486698	YSEKBSFXAPVYHS-ZEQKJWHPSA-N	505.571	3.478	0	40	KGAB	
O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1ccc(Br)cc1Br	12565517	XLAIAIDJMRZNKY-IBGZPJMESA-N	509.154	3.380	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC[C@@H]1CCCO1	12887441	KRFNIBVBZRNIBR-IPOMGBOCSA-N	514.626	3.464	0	40	KGAB	biogenic
COc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)c1	20760801	DQOVDNNUWFTIJS-ZASNTINBSA-N	506.562	3.385	0	40	KGAB	biogenic
OCCN1CCN(C[C@@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1	22798223	WVHKIMWWXXERDR-QGZVFWFLSA-N	511.258	3.290	0	40	KGAB	
O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1	56945843	FIZURMAINAWCJS-VWLOTQADSA-N	503.578	3.238	0	40	KGAB	
CCOc1ccccc1N1C(=O)NC(=O)[C@](Cc2ccc(OC)cc2OC)(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C1=O	70671984	PEVSCFOOQCXDTB-BRGUJNTOSA-N	600.672	3.195	0	40	KGAB	biogenic
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2c1CCN(C(=O)OCC)C2	97963551	HAIKFTPCOBMHGO-CALCHBBNSA-N	579.697	3.490	0	40	KGAB	
CN(c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1)S(C)(=O)=O	100096796	KGUQOLUWBNIQSW-JOCHJYFZSA-N	536.031	3.331	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)cc1	100335226	TUVAMYNCJXBTEB-BTYSJIOQSA-N	557.607	3.281	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)sc2cc(OC)ccc21	100877070	JQFQVOKTPCVANJ-BDLILHNCSA-N	517.629	3.046	0	40	KGAB	
COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccco3)cc21	101432346	WZRRYYJFHSDTMK-UHFFFAOYSA-N	552.543	3.101	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1N1CCCC1	102938865	UPEWUOJHWHXYNA-UHFFFAOYSA-N	630.745	3.135	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1	102996660	UWIJNJNFHJSQGK-UHFFFAOYSA-N	533.603	3.208	0	40	KGAB	
CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1I	150481537	JEWFASOEZBVEPR-UHFFFAOYSA-N	854.199	3.463	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	222600973	RFWPIHULPPRXNY-ZJSXRUAMSA-N	545.702	3.379	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	222787853	BOEMLVSZMQYWDE-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCN(c3cccc(Cl)c3C)S(C)(=O)=O)CC2)cc1	223076983	OHUSVPQWJQTMOK-UHFFFAOYSA-N	528.096	3.036	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223442010	JWJVRIBLXJYWIL-GOSISDBHSA-N	540.082	3.457	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223971436	VKFOCSDSJGZFAF-NRFANRHFSA-N	569.680	3.461	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224128077	MCYZYYBTZLRMAM-QHCPKHFHSA-N	531.675	3.336	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224262689	PKGGPFLVUKKFFR-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225037699	BBAOKJWCEPRDRX-WOJBJXKFSA-N	517.648	3.212	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225358469	ZIXYDCDTYNYTBF-QZTJIDSGSA-N	510.056	3.447	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	225371322	HMUYXRKXQWHOSD-HSZRJFAPSA-N	503.665	3.412	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225655731	OHCIGIJUMCXSLE-KRWDZBQOSA-N	540.480	3.166	0	40	KGAB	
CC1(C)C[C@H](OC(=O)c2ccccc2)[C@]2(CO)[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]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1	253529567	GRNFGBBADZIGAQ-YPWPIJKMSA-N	873.090	3.235	0	40	KGAB	biogenic,in-vitro
CCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)C1	260736886	JFRVBIPWYYENRU-KRWDZBQOSA-N	512.053	3.092	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	408629547	DDAMFGANGVLIIB-UHFFFAOYSA-N	500.504	3.233	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408876091	MQRQCOICCRNVBC-WLJFKGHSSA-N	514.003	3.490	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccccc1OC	409112561	DYWNHHAKWAIASE-HOGKFDNTSA-N	581.492	3.197	0	40	KGAB	
COC(=O)COc1c(Br)cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1OC	409392444	MQMQHRMNDHJFRS-NVMNQCDNSA-N	503.374	3.397	0	40	KGAB	
O=C(CN1CCO[C@@]2(CC=CCc3ccccc3OCCNC2=O)C1)Nc1cccc(C(F)(F)F)c1	2037884939	KCWQICBZTRMGNH-VWLOTQADSA-N	503.521	3.413	0	40	KGAB	
COc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC	638135	MZPBNSVPPPNUSI-UHFFFAOYSA-N	502.520	3.448	0	40	KGAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccccc1Cl	1755762	FOKBQHSJPQRBAZ-CVGPFBNFSA-N	526.998	3.004	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)c1	3229044	XSIJDSSGRRPAHP-HXUWFJFHSA-N	514.581	3.076	0	40	KGAB	
Nc1nnc(SCC(=O)Nc2nnc(SCC(=O)Nc3ncc(Br)cc3Br)s2)s1	3668244	FXFXYBIZDUXYSR-UHFFFAOYSA-N	598.353	3.353	0	40	KGAB	
CC[C@H](Sc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccccc1)C(=O)N1CCOCC1	9472782	TXPLAYWJKZTWOT-DEOSSOPVSA-N	508.644	3.011	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(NS(C)(=O)=O)c3)cc2)c(OC)c1	10314902	GHCNINFPMPJQJR-UHFFFAOYSA-N	519.601	3.437	0	40	KGAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(C(F)(F)F)cc2)CC1	12521643	MEXKWAKVBWGBEO-UHFFFAOYSA-N	526.581	3.121	0	40	KGAB	
Cc1cc(C)c2cc([C@H](c3nnnn3C3CCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1	19940934	BMUXBNAAZSAXCI-XMMPIXPASA-N	501.591	3.387	0	40	KGAB	
CCn1ncc(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@H]2C(=O)Nc2ccccc2C)c1C	22838146	BPOUFZVDYHXYGV-DFGUETCTSA-N	513.623	3.158	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)cc1	26115303	YAJMWCKMWASFEH-UHFFFAOYSA-N	511.691	3.476	0	40	KGAB	
COc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(F)c5)sc4n3)CC2)cc1OC	35447110	BQFFWLYFLGEOJI-UHFFFAOYSA-N	524.578	3.324	0	40	KGAB	
COc1cc(NC(=O)[C@H]2Oc3cc(C)oc(=O)c3[C@H]2c2cc(OC)c3c(c2)OCO3)cc(OC)c1OC	96336048	HKGAAQPRUYJJQV-YKSBVNFPSA-N	511.483	3.243	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1OC	100309058	JUOPCYANAVWCPS-JOCHJYFZSA-N	541.630	3.267	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)Cc1nnnn1CCc1ccccc1)OCO3	100373653	KIGSNEVZQPQNMN-UHFFFAOYSA-N	538.564	3.417	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](SCCOc2cc(C)ccc2C(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	101574845	QXPOLRQVWRQQAQ-ZLILOBPGSA-N	540.631	3.314	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccc(C)cc2)cc1	113635338	JRPIHTWAXTWLKV-UHFFFAOYSA-N	557.694	3.040	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	216001989	YSEGYQPRHCHRDA-UHFFFAOYSA-N	536.459	3.191	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222522497	OYOLOVUTLXTGNV-XMMPIXPASA-N	533.572	3.256	0	40	KGAB	
COCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222864922	FGGVBMAGJCGJIC-IBGZPJMESA-N	561.607	3.324	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	223071340	AEZPBCONJSXPCL-IBGZPJMESA-N	519.664	3.192	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224021760	WDVTZELHBISBOU-XMMPIXPASA-N	503.665	3.348	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	224026374	XJUHWKHZYVXSHB-NRFANRHFSA-N	539.654	3.453	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224297370	WHRDAJRKILEKJS-FQEVSTJZSA-N	524.039	3.168	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225626513	QWHNJKFNJWWPRI-UZLBHIALSA-N	506.024	3.207	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H]([C@H](O)c4ccc(Cl)cc4)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC	247940405	WTUMFIBVVMVIOG-MGBJKIBOSA-N	562.022	3.054	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	261004992	FWFQMVRHUKNMIW-MOPGFXCFSA-N	507.628	3.322	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408910653	XMXNDBYWPAPPAU-MGSPXPDISA-N	538.622	3.223	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408984854	NDSJMUGSWUFFNJ-SRKIZSPNSA-N	514.987	3.175	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3ccc(OCC(=O)Nc4ccccc4)c(OC)c3)C2=O)o1	409401351	XEORIORYJYEVQY-XDHOZWIPSA-N	505.483	3.185	0	40	KGAB	
Cc1c(CCC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](CC(C)C)NC(=O)C2)cnn1C	643556297	HSXAQWDARQPQTF-QFIPXVFZSA-N	532.085	3.277	0	40	KGAB	
CC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCCc2cn[nH]c2)CC(=O)N1	643557027	UFMKNXNLMHONGE-OAQYLSRUSA-N	518.058	3.348	0	40	KGAB	
Cc1cc(=O)n(CC(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)c2c(C)cccc12	643557918	ZSBRWRLYKYVRKP-HKBQPEDESA-N	531.653	3.480	0	40	KGAB	
Cc1ccc(C[C@]2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)NC(=O)N(c3ccccc3)C2=O)cc1	2134557	YDSAOZHTEJCPJE-HFZPWKHCSA-N	510.594	3.088	0	40	KGAB	biogenic
Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(C)n1C[C@H]1COc2ccccc2O1	2640162	MUUUPYJEJQEUGV-FQEVSTJZSA-N	512.584	3.235	0	40	KGAB	
O=C(CCCn1c(SCc2cc(=O)n3ccccc3n2)nc2ccccc2c1=O)NCc1ccco1	2973483	MFYQLNRWCOIRHE-UHFFFAOYSA-N	501.568	3.386	0	40	KGAB	
O=C(CSc1nn(-c2ccccc2)c(=S)s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	3332199	IVBCTIVNEBOZNE-UHFFFAOYSA-N	508.672	3.415	0	40	KGAB	
COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccc(COc2ccccc2)cc1)NC(=O)OC(C)(C)C	4017014	BJXHWOOXSANWRF-VJGNERBWSA-N	626.751	3.156	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1	6904152	RLAVIAIHQXUTMK-UFHPHHKVSA-N	541.608	3.283	0	40	KGAB	
COc1ccc(OC)c(-n2c(CNC(=O)COc3ccccc3)nnc2SCC(=O)Nc2nccs2)c1	11852480	RUXPKSXJANBDPO-UHFFFAOYSA-N	540.627	3.167	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C2(c3ccccc3)CCCCC2)CC1	12376043	SRNGBEFHVKUQAR-UHFFFAOYSA-N	527.687	3.090	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)o2)cc1	12482267	VXBZYEVBYPOWGC-WXVAWEFUSA-N	517.586	3.407	0	40	KGAB	
O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2cccc(Cl)c2)oc1NCCN1CCOCC1	13721440	OMWAMSLJLJOKMW-UHFFFAOYSA-N	505.980	3.343	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	19972959	YDTGTUPVWBZSIZ-SANMLTNESA-N	529.645	3.468	0	40	KGAB	
COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1OC	20006830	BDQSPRASZFRBQM-QFIPXVFZSA-N	512.628	3.269	0	40	KGAB	
COCCN(CCOC)C(=O)CSC1=N/C(=C/c2ccc3c(c2)OCO3)C(=O)N1c1ccc(C)cc1	33366236	WUXGJGWNPVGFRS-KGENOOAVSA-N	511.600	3.322	0	40	KGAB	
CC(C)CN(C(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	38139569	JSGYXCOAVHUUQV-CFZCFRQTSA-N	543.064	3.277	0	40	KGAB	
COc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	44848347	PAGBQEZVMYLEFN-UHFFFAOYSA-N	500.573	3.233	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3cc(Cl)ccc3C)S(C)(=O)=O)cc2)n1	60028347	VWBKZPCRXNDADF-INIZCTEOSA-N	538.051	3.341	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)c(OC)c1	100335637	LFORLPOHWCWBOJ-YKGWIAGDSA-N	587.633	3.289	0	40	KGAB	
COC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21	100422451	PESAXFZMUHTCOE-VWDBNSKXSA-N	528.561	3.425	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	100618308	GWQJRZFRSUTFSQ-CNSVBDKNSA-N	590.439	3.420	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223470101	YEZNDMNSYAYEIN-VWLOTQADSA-N	571.671	3.385	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224580513	KTMCXDBUFHXNLM-XMMPIXPASA-N	519.639	3.467	0	40	KGAB	
COc1cccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccc(C)cc2)c1	224712007	KYNQAWVVWNEFIF-UHFFFAOYSA-N	523.655	3.348	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224773312	QVEWZMMPNVDBNP-NRFANRHFSA-N	531.675	3.256	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1	225272548	DALFZVPTMIFJGA-UHFFFAOYSA-N	551.672	3.083	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225544799	GZGRKGXPNFVROI-HYBUGGRVSA-N	520.671	3.469	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225563418	CCEYXDHEAJTGCQ-VWLOTQADSA-N	529.609	3.425	0	40	KGAB	
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)[C@H](OC(C)=O)C[C@]54O)C3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1OC(C)=O	257347081	RRCWJIXGWABFDZ-YURQANGLSA-N	965.052	3.330	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1OC	260962722	LFDUYYDUDGSEOU-QGZVFWFLSA-N	540.082	3.455	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1cccs1	408833210	RYHQSFHYOSQFCF-KQQLFIIESA-N	546.626	3.461	0	40	KGAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(OC)c(O)cc3Br)c2=O)=N1	409031470	GWAIUBPYIQCTPW-RZXXJPOTSA-N	529.412	3.275	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(N5CCOCC5)o4)c(=O)n32)cc1	409090283	LZDIHMFPMWFNMF-WTDOPDLHSA-N	556.644	3.312	0	40	KGAB	
CCc1nccn1CCCOc1ccc(CN2CCN(C(=O)COC)C[C@](O)(COc3ccc(C)cc3)C2)cc1OC	585270324	BLZAUZFWLIOMBG-YTTGMZPUSA-N	580.726	3.332	0	40	KGAB	
C[C@@H](CC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	2061000455	UNCMRQFSKAVFQU-HDZJPTIBSA-N	638.883	3.296	0	40	KGAB	
Cc1ccc(N2CCN(C[C@@H](O)COc3ccc(OC[C@H](O)CN4CCN(c5ccc(C)cc5)CC4)cc3)CC2)cc1	644502	AANXFQCMBCZAOL-ROJLCIKYSA-N	574.766	3.427	0	40	KGAB	
Cn1c(=O)c(Sc2ccccc2C(=O)O)c(O)c2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c21	704406	YUSMIFMZDMTDHA-UHFFFAOYSA-N	513.531	3.395	0	40	KGAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)NCc1ccc2c(c1)OCO2	3312238	TVYOSHCLEYLDTM-UHFFFAOYSA-N	508.552	3.030	0	40	KGAB	
O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCCC2)c1=O)NCCc1ccccc1	9617113	IMFUZGGUUCUZBL-UHFFFAOYSA-N	504.631	3.141	0	40	KGAB	
Cn1c(=O)c2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc(-c3ccc(F)cc3)nc2n(C)c1=O	11758175	YPSPZGKRMLHIPT-UHFFFAOYSA-N	533.629	3.407	0	40	KGAB	
CC(=O)N[C@H](Cc1ccc(C)cc1)C(=O)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	13565602	AATXNXRSNRAQLZ-JOCHJYFZSA-N	511.566	3.031	0	40	KGAB	
Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCC(C(N)=O)CC3)s2)cc1	32609573	BRJBWDVMADBIBZ-UHFFFAOYSA-N	519.670	3.127	0	40	KGAB	
COc1ccccc1CNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC[C@@H]4CCCO4)sc(=S)n3c2c1	59530957	MVRZRIYOCOCMEV-INIZCTEOSA-N	524.624	3.419	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)c1	59652284	QGPBZMXTHBUVMW-UHFFFAOYSA-N	539.610	3.010	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59838356	QFTRTSMMWNIPHE-AREMUKBSSA-N	585.748	3.384	0	40	KGAB	
COc1ccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)nc2c1	60209540	QQAXNVAEOVGTFP-FQEVSTJZSA-N	532.688	3.313	0	40	KGAB	
O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21	80053825	ODZDNKWGVJPVBP-LSCGWGKXSA-N	502.640	3.165	0	40	KGAB	
CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCCc3ccccc3)C(=O)N12)C(=O)NCCCOC	102740319	OXNZILJLZAQGJG-ZEQRLZLVSA-N	549.697	3.449	0	40	KGAB	
Cc1cccnc1N(C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1	102939272	MVKYPDJFMZUOST-UHFFFAOYSA-N	582.704	3.446	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc(CC(=O)N2CCCC2)cc1	222636450	OENFJCMRLVPJPI-UHFFFAOYSA-N	521.639	3.390	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCc2ccncc2)cc1	222872091	ZPCMRZMOMWJZBV-FQEVSTJZSA-N	526.634	3.185	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223101326	XVTVKXSCGNIIJP-RUZDIDTESA-N	553.681	3.246	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224031368	ZDBKHEGHJTWIQF-KRWDZBQOSA-N	540.480	3.086	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NCC(C)C)c1	224163504	NRLCPCMQJDSALV-QHCPKHFHSA-N	516.708	3.414	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225004917	QNKNXGBOKLUHOK-FQEVSTJZSA-N	519.664	3.194	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1ccc(CN2CCCC2=O)cc1	225285136	JLCIXKHRIGCYFN-UHFFFAOYSA-N	513.660	3.241	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225297362	ITCFLJMOVXATLV-HUUCEWRRSA-N	526.442	3.470	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260737339	MDJDITBOCDCBBP-HXUWFJFHSA-N	519.664	3.192	0	40	KGAB	
COc1cccc2cc(C(=O)Nc3ccc(F)cc3)n(NC(=O)C(=O)NCc3ccc4c(c3)OCO4)c12	408610859	USVNQDBQLWYFGV-UHFFFAOYSA-N	504.474	3.157	0	40	KGAB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1Br	409019755	KNZJULHWVPSBDN-KGENOOAVSA-N	574.453	3.386	0	40	KGAB	
CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OCC	409046216	JPXMVBPXNDNIRN-OQLLNIDSSA-N	516.366	3.389	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(I)c1OCC(=O)O	409230973	HJXIMSVUOKIIAQ-NTEUORMPSA-N	521.329	3.226	0	40	KGAB	
COc1cccc(CCCNC(=O)[C@@H]2CCC(=O)N(C)CC(=O)N(C)[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)c1	643569511	HWKZLXZBKAPQKR-OFSOJUDTSA-N	614.743	3.243	0	40	KGAB	
CCC(CC)C(=O)N1CC(=O)N2CC[C@@H](CC(=O)NCCN3CCCC3)[C@@H](C=CCOc3ccccc3C1)C2	958317799	OJVDXTKLSXBUFY-UIOOFZCWSA-N	538.733	3.467	0	40	KGAB	
COc1cc([C@@H](CC(=O)N[C@@H](C)C(=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	1547138435	LQAIEYRVGGDQAO-UXWDXCIHSA-N	778.856	3.346	0	40	KGAB	
CCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C	931272	KXFNOUBYWXRSHN-UHFFFAOYSA-N	501.634	3.396	0	40	KGAB	
COc1ccc(CN(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)Cn2c(C)nc3ccccc32)cc1	1328800	PLJGKLVFIPFSLR-UHFFFAOYSA-N	500.555	3.427	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1	6156967	NZVWSROUAQGXAR-QFIPXVFZSA-N	522.631	3.060	0	40	KGAB	
CC(C)(C)c1ccc(/C=C2\SC(=O)N(CCNC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)C2=O)cc1	8684412	CWGWZHGKDQAWHG-QJOMJCCJSA-N	557.694	3.471	0	40	KGAB	
CC(=O)N[C@H](Cc1ccc(C)cc1)C(=O)NC1CCN(c2c(Cc3ccccc3)c(C)nc3ncnn23)CC1	13565592	JNFZDLXKTUQJEV-HHHXNRCGSA-N	525.657	3.164	0	40	KGAB	
COc1ccc([C@@H]2CC(=O)c3cnc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc3C2)cc1OC	19899754	LCRZFMWJJWBBKN-FQEVSTJZSA-N	502.571	3.457	0	40	KGAB	
COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1	19940486	UQUYESGMCCFRMG-UHFFFAOYSA-N	510.616	3.187	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1)OCO3	22872968	INNBPDFEWMSQSR-MHZLTWQESA-N	545.619	3.470	0	40	KGAB	
C[C@@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(S(C)(=O)=O)cc1	59984960	RCFJKVHCPXCXNQ-QGZVFWFLSA-N	548.614	3.073	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(N4CCCC4=O)c3)cc2)c1	60028328	JFDXGMMUDPTPRS-UHFFFAOYSA-N	561.638	3.441	0	40	KGAB	
CCCCN(CCCC)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccccc2OCC)CC1	67336955	YVLLBJVAPOUPJN-UHFFFAOYSA-N	505.685	3.372	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)sc(C(=O)Nc2ccccc2)c1C	103067546	FEQXRDMXHDLFKY-ROUUACIJSA-N	555.609	3.142	0	40	KGAB	
O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(Cl)cc1	103094221	IZWLFIZVCSXTOZ-XMMPIXPASA-N	563.010	3.283	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(I)c1OC	205870766	WCXWNVKYVDNTSK-XNTDXEJSSA-N	516.357	3.357	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222524162	UUCIKSPEEQNXPN-VWLOTQADSA-N	569.655	3.487	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223378494	TXEWVBPYLHQXDI-AREMUKBSSA-N	539.654	3.453	0	40	KGAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223465920	GFLDCDNIAVITMG-VWLOTQADSA-N	553.681	3.495	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223608580	WWBZIFMOKRUJEB-JOCHJYFZSA-N	507.628	3.322	0	40	KGAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	224058183	WCIPHPZVZQHWIQ-JOCHJYFZSA-N	523.655	3.486	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224107877	UBXJZROPGKARPD-HXUWFJFHSA-N	510.454	3.159	0	40	KGAB	
Cc1ccc(Cl)cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(=O)(=O)c1ccccc1	224204038	QXSOSAGEIFMFAW-UHFFFAOYSA-N	566.101	3.289	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224219540	AISTWTMLBYPZCP-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225037841	RMWVAZHCKCVZJG-LEWJYISDSA-N	531.675	3.254	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	225523953	PLEFONVENMIXGX-SFHVURJKSA-N	510.056	3.365	0	40	KGAB	
CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C	253590177	RAQNTCRNSXYLAH-NHIDDXFCSA-N	638.883	3.296	0	40	KGAB	endogenous,in-man
C[C@H]1C[C@@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@@H]1[C@@]1(C)CC[C@@H]2[C@H](CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)CC[C@]24C)[C@@]1(C)[C@H]3O	253593463	GLLZLDSGWZPONU-ABMCACEPSA-N	622.840	3.367	0	40	KGAB	
COc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260747919	PDUPDNFTJWPYHX-OAQYLSRUSA-N	503.665	3.226	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3OC)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408951672	UVEAJDDGUKMGCD-RZXXJPOTSA-N	545.013	3.096	0	40	KGAB	
C[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(C(=O)CCCc1nc3ccccc3s1)CC2	643563878	DRHRDAKWOYHNFU-IBGZPJMESA-N	500.665	3.049	0	40	KGAB	
CCc1ccc(NC(=O)CN2CCC[C@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)cc1	2037879455	XICQRGSAJJMNHF-GDLZYMKVSA-N	504.631	3.155	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCCN(S(=O)(=O)c3ccc(C)cc3)CCOCCN(S(=O)(=O)c3ccc(C)cc3)CCOCC2)cc1	4016398	ZWZKIZMEFFTNEM-UHFFFAOYSA-N	723.936	3.048	0	40	KGAB	
COc1ccc([C@H](C(=O)NCCC(C)C)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1	6134231	UFAFSQATQWEGGH-JOCHJYFZSA-N	509.632	3.379	0	40	KGAB	
CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1)S(C)(=O)=O	59888293	PCTFJNHQUZRUEL-UHFFFAOYSA-N	533.628	3.299	0	40	KGAB	
CC(C)CN(C(=O)CN(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	66124254	QGMMSXWFQNVABD-UHFFFAOYSA-N	561.005	3.007	0	40	KGAB	
O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)OCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1	89841016	HHNZUUICOWVJCZ-YVWYTEFXSA-N	525.652	3.394	0	40	KGAB	
Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2ccccc2)c1	97985076	ZSLWZVHDVXOAED-UHFFFAOYSA-N	606.730	3.257	0	40	KGAB	
Nc1[nH]c(=S)[nH]c(=O)c1C(c1cn(-c2ccccc2)nc1-c1cccs1)c1c(N)[nH]c(=S)[nH]c1=O	98044604	QZDYTSIQFPJICD-UHFFFAOYSA-N	522.641	3.437	0	40	KGAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1cc(OC)c(OC)c(OC)c1	102099307	SHOBWNSIGDHZFM-VXKWHMMOSA-N	564.561	3.260	0	40	KGAB	
Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)c2)c(=O)n(-c2ccccc2)n1C	150436737	JAXBSKJBJSATTF-UHFFFAOYSA-N	660.174	3.236	0	40	KGAB	
COCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1)OCO3	150444660	LWGKPYRKHZNFHR-UHFFFAOYSA-N	648.738	3.408	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	222475073	GCQWCOBWNGMDLO-HYBUGGRVSA-N	561.701	3.345	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	222707026	QLAOCYUWBZDCKQ-HNNXBMFYSA-N	500.448	3.485	0	40	KGAB	
C[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222722086	PCMXYTINPOATAL-WIOPSUGQSA-N	527.687	3.116	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223981478	HLLQXYHCROWRLR-INIZCTEOSA-N	515.554	3.033	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224681654	PICRMDSNUWLLIF-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
O=C(NCc1cccc(CN2CCOCC2)c1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1	224736971	OAUWCQJHTLOAAC-UHFFFAOYSA-N	506.068	3.030	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225392298	DULKTFIHQWKBBW-ZWKOTPCHSA-N	510.056	3.447	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(Cl)ccc3O2)s1	225792189	QMBGYMUUWHAXNS-KRWDZBQOSA-N	571.058	3.060	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260898645	DOAAWLSXFXZTHL-UXHICEINSA-N	501.649	3.296	0	40	KGAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1)Nc1ccc(Br)cc1	408580921	RWSRLYNWKZNBQW-HRAATJIYSA-N	516.392	3.115	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)cc1OC	408619680	ILOVEVPSMSWGNZ-UHFFFAOYSA-N	555.653	3.398	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408764744	ACFGWKGZGWXEFE-WNOXZJQASA-N	589.464	3.292	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409038200	OVANEMZEUUSWLT-RWTNITNYSA-N	536.606	3.292	0	40	KGAB	
COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4\C(=O)N(C(C)C)c5ccccc54)c(=O)n32)c1	409162749	ZVGYWBBJYYZGAT-ULWNEYHBSA-N	561.660	3.329	0	40	KGAB	
COc1ccc(CNCC(=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)cc1	643550398	GCGQGFCHWPTUKO-HYKYCYJKSA-N	643.822	3.031	0	40	KGAB	
Cc1ccc(OCCNC(=O)[C@@H]2CC(=O)NC3(CCCCC3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)c(C)c1	643576073	HMINQSTWXOHVDG-ACHIHNKUSA-N	711.860	3.432	0	40	KGAB	
O=C1N[C@H]2CCN(C(=O)c3noc4c3CCCC4)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@H]1Cc1ccccc1	2037879987	FHNRDUOLOFDKFB-AFESJLNVSA-N	560.695	3.375	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1cccs1	627408	PDQQJYIAXYVVNB-WSDUQJHMSA-N	533.425	3.158	0	40	KGAB	
Cn1nc(C(F)(F)F)c(Cl)c1C(=O)NCc1ccn(C(=O)c2c(Cl)c(C(F)(F)F)nn2C)n1	2788273	JAVFPZPAVSXSQG-UHFFFAOYSA-N	518.205	3.313	0	40	KGAB	
COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2cc1OC	6239437	IRZUIOVLKVBRMC-UHFFFAOYSA-N	566.588	3.436	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Br)OCO4)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	6488001	WLAQDVPYQDRDGF-VANJFMAXSA-N	587.448	3.307	0	40	KGAB	
COc1ccc(OC)c([C@H](C(=O)NC2CCCC2)N(CCc2ccc(OC)c(OC)c2)C(=O)c2snc(C(N)=O)c2N)c1	6924632	MZDRXIKOHLAHCV-AREMUKBSSA-N	611.721	3.344	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)cc3)S(C)(=O)=O)cc2)cc1	9246605	RIFHIASRQQDGDD-UHFFFAOYSA-N	507.565	3.040	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc[nH]3)c(=O)n2[C@@H]1c1cccc(OC)c1OC	9763195	QOWORMLBIGJNBL-OFVJEAJMSA-N	515.591	3.281	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1	13064508	QATVTTUJDHFTSA-OAQYLSRUSA-N	512.611	3.381	0	40	KGAB	
CC[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C2CC2)cc1	13496995	CYMSGRSTAQPUCF-FQEVSTJZSA-N	505.662	3.432	0	40	KGAB	
Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1C	19826606	DTABFTFGBITGHU-OZXSUGGESA-N	517.609	3.361	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)S(C)(=O)=O	20060729	GCIVZCIFGULQBL-UHFFFAOYSA-N	521.592	3.348	0	40	KGAB	
COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)N2CCOCC2)cc1	33026113	UCGRIDIKEJJGTC-VWLOTQADSA-N	513.591	3.438	0	40	KGAB	
CCN1CCN(C(=O)[C@H](NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C23CC4CC(CC(C4)C2)C3)CC1	104725293	GPIWLYAWYDIGQP-LALQNZDNSA-N	544.762	3.196	0	40	KGAB	
O=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)ccc1/C=C\c1ccc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)cc1S(=O)(=O)O	195757024	CNGYZEMWVAWWOB-QXMHVHEDSA-N	917.000	3.277	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	222522939	MKQARQYUMYIRJX-JOCHJYFZSA-N	510.056	3.447	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222853214	KDUOOYJNMCOMTD-MHZLTWQESA-N	537.682	3.464	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223741413	NCZHKTSUQIOFST-HNNXBMFYSA-N	530.872	3.422	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223950026	SXSDSCBMTKNTHL-GOSISDBHSA-N	554.507	3.476	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223975858	ONYWGQVYELUBMC-XMMPIXPASA-N	536.670	3.171	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225112502	DOAAWLSXFXZTHL-VQTJNVASSA-N	501.649	3.296	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225392215	VVSUGELVLQEOKO-ZWKOTPCHSA-N	510.056	3.447	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225481054	LEPXVMPQEZLORZ-HNNXBMFYSA-N	530.872	3.340	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225493172	NAYKBXZMDHPGMZ-QGZVFWFLSA-N	540.480	3.167	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)CC2)cc1C	226047087	ZBVIWDBYENIGOH-UHFFFAOYSA-N	510.616	3.492	0	40	KGAB	
COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	245230209	NKNSJRNLYOTINT-OJXRJRMYSA-N	504.564	3.124	0	40	KGAB	
CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CCCN(C(=O)CN(C)C3CCCC3)C2)CC1	257233158	GOBLICSXYRQKJY-HHHXNRCGSA-N	505.103	3.366	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)cc1	408703372	FMGFMTGCRHCULD-GOSISDBHSA-N	575.665	3.451	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)CC1	409027457	DLJLATMOLXKELO-UHFFFAOYSA-N	504.605	3.009	0	40	KGAB	
COC(=O)[C@@H](C)N1C(=O)S/C(=C\c2cc(Br)cc(I)c2O)C1=O	409075428	YRLLIVXTXQCLPO-DKLDRGHMSA-N	512.119	3.357	0	40	KGAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2c1CCN(CC)C2	3007046	OIBGZFXVUVZNNT-IRXDYDNUSA-N	535.688	3.353	0	40	KGAB	
CC(=N)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(=O)(=O)CC(=O)O)cc2)CC1	3952416	NPBKHEMDWREFJJ-UHFFFAOYSA-N	537.642	3.385	0	40	KGAB	in-vivo
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)c2C(N)=O)C1	4177773	GGJPHKIFCLPRML-OAHLLOKOSA-N	534.660	3.177	0	40	KGAB	
COc1ccc(OC)c([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)c1	6074410	WYNCCSYXIGDLAH-HXUWFJFHSA-N	529.594	3.283	0	40	KGAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc3ncccc3c2)c1	6176932	XZHNMSACTRLJKK-GBXCKJPGSA-N	560.636	3.064	0	40	KGAB	
CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	12498197	XBGNYUNJAADSPP-NLJXWPIHSA-N	508.571	3.459	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Oc4ccccc4)c3)c(=O)n2[C@@H]1c1cnn(C)c1C	13959678	QVOSYIJMVQJXFW-MGSPXPDISA-N	500.580	3.242	0	40	KGAB	
CCCCn1c(O)c([C@H]2c3cc(Cl)cc(OC)c3Oc3nc(O)n(CCCC)c(=O)c32)c(=O)[nH]c1=O	17015095	HSLIZAJGFJQNNH-OAHLLOKOSA-N	518.954	3.053	0	40	KGAB	
C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21	20095114	OVYXRKHJVQFKOT-LTXZMVRDSA-N	505.162	3.365	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1OC	38145136	ADKDZLXGLYOHOX-QHCPKHFHSA-N	537.642	3.284	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(C(=O)N3CCN(c4ccccc4OC)CC3)on2)CC1	67870958	ZZHXIGQPKDISAN-UIOOFZCWSA-N	616.763	3.161	0	40	KGAB	biogenic,in-vitro
COc1c(O)cc([C@H]2Oc3c(c(O)cc(O)c3[C@@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)cc4)[C@@H]3O)C[C@@H]2O)cc1O	85935202	JPFCOVZKLAXXOE-UMUOWMJJSA-N	592.553	3.298	0	40	KGAB	
O=C(NC[C@H](c1cccs1)N1CCOCC1)c1ccccc1C(=O)NC[C@H](c1cccs1)N1CCOCC1	97983804	XWZFPNMYXMNMPG-DNQXCXABSA-N	554.738	3.416	0	40	KGAB	
CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2nc3ccccc3n2C)cc1	100338076	IGXRZOMBZCSFSY-RNWIMVQKSA-N	580.649	3.346	0	40	KGAB	
CC(C)[C@H](N)C(=O)N[C@H](Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1	200336584	JJZMZBZVLFGIEU-RCOXAODPSA-N	524.687	3.442	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c2ccccc2O1	222543978	XWCCXIKDWSOKQD-KUHUBIRLSA-N	513.399	3.361	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223029135	YTFSNUBIGHZIMP-FQEVSTJZSA-N	517.648	3.213	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223747841	IHKJOBVYLZOFAL-MHZLTWQESA-N	583.707	3.255	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223815230	RHPBSBWLMJWENU-QHCPKHFHSA-N	549.665	3.477	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224736599	NUTCCSHPOWOSAV-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224992500	WIVGCZPHUKCIBA-HXUWFJFHSA-N	529.659	3.090	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225647895	WALVCVMWIDBPEZ-HNNXBMFYSA-N	526.442	3.470	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	260707709	RVUQOVNREOWTFN-XMMPIXPASA-N	519.664	3.192	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260936406	YPHZZUNCVXKLAS-GOSISDBHSA-N	554.507	3.413	0	40	KGAB	
COc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c(OC)c1	408732706	XQHWAXHUEIKLEL-UHFFFAOYSA-N	512.584	3.347	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(O)ccc4O)c(=O)n32)c(OC)c1	408977334	IIBZVFIHQNKIIN-ZSJKCPIUSA-N	543.601	3.302	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409142118	RBCNLQMGRVOPBJ-LQZWJFLISA-N	579.634	3.401	0	40	KGAB	
COc1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)c(OC)c1	931269	KQNBMUYCHNURCK-UHFFFAOYSA-N	517.633	3.015	0	40	KGAB	
CSCC[C@H](NC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1)C(=O)N1CC[C@]2(O)CCCC[C@@H]2C1	11867021	ZYUIOQKHOLFHGB-JTPXSGRQSA-N	516.660	3.180	0	40	KGAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(C)o2)c1	12472900	FDNZITCZDAVWLX-QFIPXVFZSA-N	519.583	3.439	0	40	KGAB	
O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	13010954	UEXNYJVYXUJKRQ-UHFFFAOYSA-N	514.607	3.021	0	40	KGAB	
COc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cc(C)ccc4C)CC3)c(=O)[nH]c2c1	20080307	QYLQWILLNSKGJU-HOFKKMOUSA-N	529.645	3.231	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	20483601	NSNPNAMZCDBUEK-IBGZPJMESA-N	504.605	3.104	0	40	KGAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O	22519089	QBHRAHSOMDDUNT-OAQYLSRUSA-N	506.581	3.205	0	40	KGAB	
COc1ccc(N(C[C@H](O)CN2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1	23118688	VGVPUQUIGDGAID-AREMUKBSSA-N	509.672	3.378	0	40	KGAB	
CC[C@H](C(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC)N(c1cccc(Cl)c1)S(C)(=O)=O	30835543	BIEIPRLYLRZOMY-LJQANCHMSA-N	518.057	3.219	0	40	KGAB	
CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)CCO1	70700717	MEUGPRHUNMHHIM-CYMYDKIWSA-N	643.774	3.053	0	40	KGAB	biogenic
CN1[C@@H](CCC(=O)NCc2cccs2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cccc(OC(F)(F)F)c1	96536594	CCDFDNQTVUTFJX-WEYGHZABSA-N	510.582	3.116	0	40	KGAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCCN2CCN(C)CC2)cc1	100080184	HXLJMLOVUOBRIP-UHFFFAOYSA-N	536.698	3.458	0	40	KGAB	
Cc1ccc(NC(=O)c2nc[nH]c2/N=c2\sc(C(=O)N3CCOCC3)c(N)n2-c2ccccc2)cc1	101387000	ZZBMHBSRJRTCLJ-JVCXMKTPSA-N	503.588	3.110	0	40	KGAB	
CCCCCn1c(COc2ccc(C)cc2)nnc1S[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	103063785	IDHMNZSPRJRTPO-HJUXKYQLSA-N	620.725	3.104	0	40	KGAB	
O=C(COC(=O)[C@H](CCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1	103652106	RELZCPLXVHKVGF-ZGKAAOAQSA-N	591.060	3.219	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222869264	FTSDTZGRNAORNS-AREMUKBSSA-N	581.691	3.356	0	40	KGAB	
CCOCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223224043	OSVZVMORZKOJKV-YTTGMZPUSA-N	653.798	3.278	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224224468	RZHSYVHTSHCNPJ-XMMPIXPASA-N	543.686	3.398	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225127065	XYSBEWWNCZGCGP-JOCHJYFZSA-N	506.644	3.081	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225211984	AKHDBARAHBGFPU-HXUWFJFHSA-N	524.039	3.168	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	225428904	XSCFARPUYWWGEI-HXUWFJFHSA-N	527.618	3.334	0	40	KGAB	
O=C(O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(Br)cc3)c3sc(=O)[nH]c3S[C@H]12	245225843	TWDRDVAODOOJMG-DFOKHIGZSA-N	535.441	3.147	0	40	KGAB	
O=C1[C@@H]2N=NN(CC(=O)N3NN(c4ccccc4)C[C@H]3c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1	245237054	DLMIEZNIBYLAAZ-QPTUXGOLSA-N	515.961	3.143	0	40	KGAB	
CCn1c(=O)oc2cc(NC(=O)CN3CCC4(CC3)CN(S(=O)(=O)CC(C)C)CC(C)(C)C4)ccc21	257321629	WCKVIGQMNXIRIY-UHFFFAOYSA-N	520.696	3.353	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	260983978	OQGBMDARLPFZBC-MSOLQXFVSA-N	510.056	3.447	0	40	KGAB	
COc1ccc(Cl)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccccc43)c(=O)n21	409116493	VGIJEYICFBTHBV-MOBKVPTQSA-N	538.025	3.195	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@H]1c1ccc(OC)cc1OC	409170470	UXYCSJPMYHQXCS-PZDOZLBDSA-N	530.549	3.417	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)c(I)c3)C2=O)o1	409386420	PZRONWATBWYTOY-VIZOYTHASA-N	543.291	3.371	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	687963	LVIMLOWPSZECOH-RWTNITNYSA-N	503.580	3.215	0	40	KGAB	
Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]21	2360846	HBUHTLOKKOCDCL-VGHKVXAASA-N	521.788	3.146	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc3ncccc3c2)c1N	6444596	DNJWLNURNRCFLN-CVDCTZTESA-N	548.600	3.195	0	40	KGAB	
COc1ccccc1N(C[C@@H](O)CN(c1ccccc1C)S(C)(=O)=O)S(=O)(=O)c1ccccc1	8753960	OVBOUXYOOLZFRZ-FQEVSTJZSA-N	504.630	3.026	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@@H]1c1cccc(OC)c1	8767113	PXBKXRBBMQMJHS-RKVROBFMSA-N	584.698	3.289	0	40	KGAB	
CN(C(=O)Cn1c(=O)n(CCCC(=O)N2CCc3ccccc3C2)c(=O)c2ccccc21)C1CCCCC1	9616611	HKTLAAXEEZVKNB-UHFFFAOYSA-N	516.642	3.319	0	40	KGAB	
C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c2C1	12555456	DTBKJHIVDWMFPC-SFHVURJKSA-N	523.611	3.176	0	40	KGAB	
O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	12588495	DLLWHYPYPMNOST-MMOCYWLFSA-N	524.477	3.479	0	40	KGAB	
CC[C@@](C)(O)C(=O)N[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@]1(c1ccc(OC)cc1)[C@H]2O	49898174	PCTLEJMLOGCLOH-JZUOIRBSSA-N	646.737	3.188	0	40	KGAB	biogenic
Cc1cccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N(Cc3ccco3)C[C@@H]3CCCO3)c(=O)[nH]c12	57608434	PVDRTTLWVGAMOG-SGIRGMQISA-N	504.591	3.366	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)n1	60061076	WUNQKXLKFYMAIA-MRXNPFEDSA-N	538.051	3.341	0	40	KGAB	
CCn1c(COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)nc2cc(S(=O)(=O)N(C)C)ccc21	97982517	MDDJSEJHBLHKCY-UHFFFAOYSA-N	553.618	3.041	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)cc1	100277630	UGPUIXXCZNNSEC-FYBSXPHGSA-N	618.691	3.375	0	40	KGAB	
CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34[C@@H]1[C@@H](C[C@H]23)[C@@]12C[C@H](OC)[C@H]3C[C@@H]4[C@]1(OCO2)[C@H]3OC	100393427	PIUDCIPLFBTYSP-JGQCQXHMSA-N	596.721	3.241	0	40	KGAB	biogenic,in-vitro
O=C(O)C1CCC(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)n2c(=O)[nH]c3ccccc3c2=O)CC1	102899503	WNFIRIBROSHPPQ-FYGRLATNSA-N	596.684	3.208	0	40	KGAB	
C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)C(=O)NC12CC3CC(CC(C3)C1)C2	105484488	IHTBLPBNUSITNH-AEBPFMNOSA-N	538.626	3.287	0	40	KGAB	
CCC(=O)Oc1cccc(N2C(=O)[C@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3cccc(OC(=O)CC)c3)C(=O)[C@@H]42)c1	222446151	XVISMBYXNPWKBF-LEKDFJEESA-N	542.544	3.045	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222546810	AIHQVNQRXRWBSZ-HXUWFJFHSA-N	506.024	3.207	0	40	KGAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	222661412	AHQPDDPIROHWFO-IBVKSMDESA-N	537.638	3.253	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224643306	DORWUIOJYHEYOD-DEOSSOPVSA-N	503.665	3.349	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224987881	UKRHBMWIIOGDTD-ZWKOTPCHSA-N	510.056	3.447	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	225162876	LSDVJFJBYNMQLX-IBGZPJMESA-N	519.639	3.467	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225392068	OQGBMDARLPFZBC-QZTJIDSGSA-N	510.056	3.447	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	225428938	XSCFARPUYWWGEI-FQEVSTJZSA-N	527.618	3.334	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225493868	DTMMEQCBYSYEFN-HNNXBMFYSA-N	546.434	3.437	0	40	KGAB	
CCOc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCC(=O)Nc1ccccc1OC	256055930	ZKBKLPTWNZNXDK-HAHDFKILSA-N	529.578	3.186	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	260883567	CGOISTIHFLAJJZ-RDPSFJRHSA-N	503.665	3.492	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260923861	UOQYEXYYXHJNNR-OAQYLSRUSA-N	503.665	3.349	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@H](C)C(=O)NCC(C)C)cc1	260936270	YGBNCLOXIRUYKJ-HSZRJFAPSA-N	516.708	3.414	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)c(C)c1	408562252	YMTIMZKPUAVXLL-HSZRJFAPSA-N	513.660	3.086	0	40	KGAB	
CC(C)COC(=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	408681099	FBCKHQSCVIYUOR-DSVANHEQSA-N	544.604	3.400	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCC(=O)Nc3ccccc3)C2=O)o1	409399263	HHYRJRZHIYQNPE-UYRXBGFRSA-N	505.483	3.185	0	40	KGAB	
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4C(F)(F)F)CC3)nc21	719140	ZGGMATOKRDGWJQ-UHFFFAOYSA-N	506.510	3.047	0	40	KGAB	
O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1	2959334	GOKNIICAPINIAX-FGZHOGPDSA-N	519.092	3.415	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)Nc2ccc(I)cc2C)S(=O)(=O)N(C)C)c1	9694797	BOBUGNXRRZXZCB-UHFFFAOYSA-N	501.390	3.468	0	40	KGAB	
Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1	19940991	YSKPVQKDEFNXJA-HOFKKMOUSA-N	513.646	3.218	0	40	KGAB	
Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(Cc3ccccc3)CC1)n2Cc1ccc(Cl)cc1Cl	22784367	NONPDCHQPDLOKJ-UHFFFAOYSA-N	513.429	3.096	0	40	KGAB	
CC(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	31164521	JJWKFIISZGZPHY-VJKHVDRLSA-N	501.620	3.335	0	40	KGAB	biogenic,in-vitro
CCCCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccc(C)cc3)c2=O)cc1	45899618	XBLQGSGFEIPQHM-UHFFFAOYSA-N	512.610	3.236	0	40	KGAB	
O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	59837671	SBGGUGMIBKGZJT-UHFFFAOYSA-N	596.102	3.007	0	40	KGAB	
CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Sc1nnc(COc2ccccc2C)n1C1CCCC1	101575289	MTORMZIRSIPPMN-HJUXKYQLSA-N	618.709	3.029	0	40	KGAB	
CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	103017158	COGVGMTWHRVEGW-UHFFFAOYSA-N	549.605	3.155	0	40	KGAB	
CCOC(=O)CN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O	205693692	FLKLUIQPZUSJNR-BJMVGYQFSA-N	559.119	3.201	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C(=O)NCCOC)c2ccccc2)cc1	223307035	FEARRMZAZZILMX-NDEPHWFRSA-N	537.682	3.450	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCC2)cc1	223811307	FBDWWVMUWQKOBY-NRFANRHFSA-N	500.665	3.084	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1	224203391	MLBXYBAANTZCJT-UHFFFAOYSA-N	585.626	3.346	0	40	KGAB	
CC[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224492323	NLSSSZUAXHSACD-XMMPIXPASA-N	504.649	3.358	0	40	KGAB	
COc1ccc(OC)c(N(Cc2ccc(C(=O)NCCOc3ccccc3OC)cc2)S(C)(=O)=O)c1	224721432	PKTVQYMTFYBLEK-UHFFFAOYSA-N	514.600	3.487	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225570077	PBMOVRDTIHPLAX-KRWDZBQOSA-N	513.035	3.034	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2)cc1	226077563	PGHSBSOGOCDNKC-UHFFFAOYSA-N	571.721	3.030	0	40	KGAB	
Cc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)CC1=O	408653060	HMVPBZIKDNWJHI-MRXNPFEDSA-N	502.365	3.050	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1C(=O)N1CCOCC1	408693554	ZULGUERZTAEKGU-LJQANCHMSA-N	523.611	3.459	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	408829766	QBDMWHVJKDBFTH-AIYGHVSQSA-N	558.612	3.424	0	40	KGAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2	408831924	HTWGSILXTYDNFC-BQKWAYIGSA-N	520.607	3.049	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(O)c(Br)c4)c(=O)n32)cc1OCC	408933654	JSKQCMVPXFAKNF-PBDXZUMESA-N	559.438	3.284	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(Br)c1OCC(=O)O	409013601	MXZSHEZYOJLZAC-DEDYPNTBSA-N	590.452	3.306	0	40	KGAB	
COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)c1OCC(=O)O	409339267	GJXICCCIZVEHRZ-CXUHLZMHSA-N	568.345	3.438	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)N1CCCC1	409365976	YHRDUECHLJHECZ-FMCGGJTJSA-N	553.593	3.490	0	40	KGAB	
CCc1nccn1CCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)c(C)c3)C2)cc1OC	585281322	ICBMDNYOTIOASH-XCZPVHLTSA-N	513.610	3.357	0	40	KGAB	
COc1cc([C@H](CC(=O)NCC2(N3CCOCC3)CCCCC2)c2oc(C)cc(=O)c2O)ccc1O	604403891	CIMGPVVEPMTOEB-FQEVSTJZSA-N	500.592	3.041	0	40	KGAB	biogenic
COC(=O)c1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1	918787	QSUWTFJPIFCRGZ-UHFFFAOYSA-N	523.567	3.118	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@@H]1c1cccs1	1023678	NHNLKIBFKVAJTF-CFINBHSISA-N	535.441	3.337	0	40	KGAB	
COCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCCCC(=O)NCc1ccc(OC)cc1)OCO3	8673714	IYEIHUNADCLXLM-UHFFFAOYSA-N	584.695	3.255	0	40	KGAB	
COc1ccc(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	10540471	IHBRNMXYSNTGGC-UHFFFAOYSA-N	503.665	3.446	0	40	KGAB	
O=S(=O)(CCc1nc(S(=O)(=O)c2ccc(F)cc2)c(N2CCOCC2)o1)c1ccc(Cl)cc1	12374492	VRTIGPRUBFVKFD-UHFFFAOYSA-N	514.984	3.153	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC(F)F)cc1	16740695	GSHZEJANMGAXIF-YMFQVDJJSA-N	500.523	3.408	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	19940692	LLZMRAGYJSTSPR-XMMPIXPASA-N	501.591	3.333	0	40	KGAB	
Cc1cccc2cc([C@H](c3nnnn3CCc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c12	20098179	SWGXCSOPIZFQFX-AREMUKBSSA-N	523.597	3.206	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1	22246892	TXNRQQDEMLIZLU-RUZDIDTESA-N	507.656	3.238	0	40	KGAB	
O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)Nc1ccc(C(F)(F)F)cc1	38140460	DQSSOFJHFPOTQG-IBGZPJMESA-N	542.580	3.368	0	40	KGAB	
COc1ccc([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	70704564	GHHJKYMMPLYQAF-MAYPLETRSA-N	568.586	3.223	0	40	KGAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	96022232	PNMITKMVDYXSMB-KDMTZKAISA-N	533.400	3.171	0	40	KGAB	
COc1cc(OC)cc(-c2noc(-c3ccc4c(=O)n(Cc5ccc6c(c5)OCO6)c(=O)[nH]c4c3)n2)c1	96320207	GYUQDOZADVSYMO-UHFFFAOYSA-N	500.467	3.201	0	40	KGAB	
Cc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C	97981529	UFMBROCSVZUHIO-RUZDIDTESA-N	549.653	3.348	0	40	KGAB	
COc1ccc([C@H](CC(=O)N(CC(=O)NC[C@H]2CCCO2)Cc2ccc3c(c2)OCO3)NC(=O)c2ccco2)cc1OC	100341140	KDKJLWVNJQJMQT-PKTZIBPZSA-N	593.633	3.211	0	40	KGAB	
CC(C)CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@@]3(C)C=C[C@]2(O3)[C@@H]1C(=O)NCc1ccccc1	100431907	YBKMKZAFLQQONP-STAOLJFFSA-N	507.656	3.268	0	40	KGAB	
COc1ccc([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](C(=O)O)C(C)C)C(=O)[C@@H]23)cc1OC	100922150	NAMMCIQHOMZPSQ-CJWMWJMRSA-N	544.651	3.036	0	40	KGAB	
COc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1S(=O)(=O)N1CCCc2ccccc21	103017139	WNVSSSPXOXKCJK-UHFFFAOYSA-N	571.677	3.110	0	40	KGAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@@](C)(c4cccc5ccccc45)C3=O)cc2)C[C@@H](C)O1	108824970	AQGWCASSUGNQAL-BCRFLOQVSA-N	550.637	3.043	0	40	KGAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	112246846	BVIKAQXKLUSNTD-UHFFFAOYSA-N	541.626	3.222	0	40	KGAB	
CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](c2cn(OC)c3ccccc23)NC1=O	205036042	XWKJTSOFFKCRMH-YVHAWAGASA-N	609.768	3.197	0	40	KGAB	in-vitro
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222429892	UAJGEHFKDPQUBK-QFIPXVFZSA-N	503.665	3.410	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223044770	KKMDQYMKUNEDMA-INIZCTEOSA-N	511.591	3.071	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224062054	MXWPPVJRRCHQMH-QHCPKHFHSA-N	531.675	3.338	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224591787	OLEKJHNZGCBJSL-RUZDIDTESA-N	573.712	3.489	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	224824997	REYPGXNVYPCQTK-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCCC2)cc1	224973011	DJYGDLAIHSNQQH-FQEVSTJZSA-N	548.681	3.313	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225144761	SNQKEANVDFBMPM-QFIPXVFZSA-N	503.665	3.412	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225187746	BBJSUMRQJFKUNI-JOCHJYFZSA-N	506.644	3.081	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225492574	RWGDSHYCARGRQA-KRWDZBQOSA-N	532.460	3.386	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225545539	VPBJWRQTNUEOML-KRWDZBQOSA-N	508.040	3.251	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225592732	ZGTQIJNLYMNVTG-IBGZPJMESA-N	535.638	3.085	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCCC2)c1	260821879	WOOLIESGEMFBBC-HXUWFJFHSA-N	548.681	3.313	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260927919	HGHHTOOVFBDMKI-REWPJTCUSA-N	531.675	3.336	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260965769	LSZKKYJIBQQSGT-IRXDYDNUSA-N	511.591	3.071	0	40	KGAB	
Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)c(C)c1	408579804	PCNIYRAELAQZLC-QFIPXVFZSA-N	503.603	3.385	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1	408602591	ACCAGBBQSMEICQ-UHFFFAOYSA-N	510.568	3.398	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1OC	408681894	VLUFFQNJDIWWOK-UHFFFAOYSA-N	547.580	3.359	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)OCC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	408869113	RMJZVQITOAYYDK-FQWPPLDYSA-N	521.595	3.005	0	40	KGAB	
O=C(COc1cccc(Cl)c1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643580441	JQRLWRIQLRDEAX-IZZNHLLZSA-N	560.091	3.064	0	40	KGAB	
CO[C@H](C)C(=O)Oc1ccc(-c2coc3cc(OC(=O)[C@@H](C)OC)c(OC(=O)[C@@H](C)OC)cc3c2=O)cc1	725380384	NYXMTEFETGTAAW-BZUAXINKSA-N	528.510	3.281	0	40	KGAB	
COc1ccc(S(=O)(=O)O)cc1[C@@H]1c2c(C)nn(-c3ccccc3)c2NC(=O)[C@@H]1NC(=O)c1ccccc1	3254269	FHJSLFXXXVJSET-DNQXCXABSA-N	532.578	3.319	0	40	KGAB	
COc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1	6134251	KRIDLHQTCBDYGG-JOCHJYFZSA-N	525.631	3.392	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1	6281194	ILPSAAKVBWJBOT-HSZRJFAPSA-N	505.554	3.460	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1	6601426	HHLSJGIUXPPCAR-UGKGYDQZSA-N	541.605	3.045	0	40	KGAB	
CC[C@@H](Sc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccccc1)C(=O)N1CCOCC1	9472784	TXPLAYWJKZTWOT-XMMPIXPASA-N	508.644	3.011	0	40	KGAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N	12311402	PXTWPLZHPSGIMW-UHFFFAOYSA-N	512.636	3.332	0	40	KGAB	
CC(C)CCNC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	13030860	KRSQBQJECVOHEQ-AREMUKBSSA-N	500.559	3.492	0	40	KGAB	
CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1	14189533	YMFBPPBSWXAKED-MHZLTWQESA-N	524.643	3.362	0	40	KGAB	
CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	15910518	GMXPSLPSFIFNLH-UHFFFAOYSA-N	513.395	3.239	0	40	KGAB	
CCCC(=O)N[C@](Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)(C(=O)OCC)C(F)(F)F	16636966	QTMNUZQFEQGWIG-HXUWFJFHSA-N	517.530	3.044	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	16682342	VHPNACNYWQJRRT-IGSWSUAKSA-N	508.596	3.300	0	40	KGAB	
CCN(C[C@H](O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1	20034532	LUOYHXGKKXAMDQ-NRFANRHFSA-N	518.657	3.271	0	40	KGAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O	20104958	MYNMMBOXMCOJAK-NRFANRHFSA-N	517.633	3.078	0	40	KGAB	
CCOC(=O)c1ccc(N2C(=O)CS[C@@H]2c2ccc(OC(=O)C[C@@H]3SC(=O)NC3=O)c(OC)c2)cc1	59690546	KVXDZLKCNCSLCX-PGRDOPGGSA-N	530.580	3.298	0	40	KGAB	
COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)Nc3cc(OC)c(OC)c(OC)c3)co1)CC2	70666109	STLOPBBNJAXNLR-UHFFFAOYSA-N	540.569	3.259	0	40	KGAB	biogenic
COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)N4CCN(c5cccc(C)c5)CC4)cc3)c(=O)c2cc1OC	85942067	GGMUOCGBLFLFRZ-UHFFFAOYSA-N	514.582	3.026	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1Cl	97962725	AQFSRJPEKZNXBS-QCHPHUCNSA-N	526.998	3.386	0	40	KGAB	
COc1ccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1OC	100081716	JHIRUFHPBVLGPL-UHFFFAOYSA-N	587.720	3.049	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCCO3)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1N	100284599	AHYGFFGAAHAFAP-XMMPIXPASA-N	561.595	3.439	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(OC(C)C)cc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170621340	USEQJURBTPVLOL-ZOROSQJXSA-N	616.616	3.067	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4C)CC3)cc2)n1	216019635	ZVXMJXNCRVSOEX-UHFFFAOYSA-N	543.671	3.075	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223029213	YLUBYXHNADTYLT-OAQYLSRUSA-N	531.675	3.256	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223720905	FSFCBDWCWINAMD-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224023771	DMZNZBNDDHQUOR-FQEVSTJZSA-N	501.649	3.246	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	224035028	QXZNMGCAFJFXOK-LJQANCHMSA-N	503.665	3.312	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224155359	WIMMSPIERQMXJE-FQEVSTJZSA-N	524.481	3.467	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224283553	SSVZZTJPIPIEHB-FQEVSTJZSA-N	526.055	3.067	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225146330	WGWRINMOEIEREA-QZTJIDSGSA-N	540.082	3.455	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260997968	RFWPIHULPPRXNY-URXFXBBRSA-N	545.702	3.379	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1	408630294	RDUHHUHZJQEVBK-UHFFFAOYSA-N	526.567	3.411	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1OC	408701651	BQPKMPGXMXIGPM-UHFFFAOYSA-N	506.577	3.172	0	40	KGAB	
CC(C)CNC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCCCCOc2ccccc2C(=O)N1	1615152858	ACHVJRABPFXTFG-DTXPUJKBSA-N	649.833	3.275	0	40	KGAB	
CCOC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1	919394	HHGFGNKGBPVCBH-UHFFFAOYSA-N	524.551	3.460	0	40	KGAB	
C[C@H]1COC[C@H](C)N1CCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCN3[C@@H](C)COC[C@H]3C)cc2)cc1	6213428	MNXBLGLMRCOZIW-NEWJYFPISA-N	586.755	3.395	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@@H]1c1ccc(OC)cc1	6227830	HJHVOPCXFWTPTG-UBXANZILSA-N	500.523	3.408	0	40	KGAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(O)cc2)cc1	6601049	QKBDCFWCFHGQSX-JOCHJYFZSA-N	523.615	3.375	0	40	KGAB	
CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)s2)cc1	8904257	MGCWSBPDMXDYNZ-OAHLLOKOSA-N	510.601	3.219	0	40	KGAB	
COc1cc(C(=O)NCCCn2ccnc2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC	22254192	LCRYZNUHKUEEOS-UHFFFAOYSA-N	507.012	3.340	0	40	KGAB	
O=C(Nc1cc2ccccc2cc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	29747695	HBSZRQLPFXAJRJ-UHFFFAOYSA-N	664.762	3.386	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@H](C(=O)NC[C@H]2CCCO2)c2c[nH]c3ccccc23)c1N	38145936	YGBVJZPZRFJEJB-ZHRRBRCNSA-N	536.589	3.128	0	40	KGAB	
Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCCO3)o1	100284016	UETXKJAMMRDWIU-QHCPKHFHSA-N	547.593	3.201	0	40	KGAB	
Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2ccc3c(c2)OCCO3)[C@@H](C)C(=O)NC2CCCCC2)cc1	100331119	BOLPUGCERFONDC-JVKYNMQJSA-N	541.670	3.324	0	40	KGAB	
CCC[C@H](c1nnnn1C(C)(C)CC)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	100385003	KBTXONGACCQHSL-XMMPIXPASA-N	553.708	3.497	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)N2CCCc3ccccc32)C(C)C)c1	103135680	ZMMMQXGZAOQMAL-CPJSRVTESA-N	543.686	3.383	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222576147	UTNYKXYUNZJNLI-HHHXNRCGSA-N	554.688	3.441	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222965715	HEKJDGCZHNDUPJ-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222966438	ZEIHJVZNOXYIRU-FQEVSTJZSA-N	555.628	3.346	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	224064194	SYKOESHFYRSWRE-SFHVURJKSA-N	507.628	3.322	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	224588635	KLDKXPLKDQWCBV-QHCPKHFHSA-N	503.665	3.493	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224695507	XDACMBAAAUPBLX-KRWDZBQOSA-N	557.486	3.143	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224903726	OQWHOZOVHHRMBQ-HSZRJFAPSA-N	536.670	3.027	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224921725	GHUWGBABRJUQRW-HSZRJFAPSA-N	549.690	3.058	0	40	KGAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc2O1	226073971	JJUGTAMZMXWOKL-AREMUKBSSA-N	537.613	3.337	0	40	KGAB	
CCCCCCOc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1	252694941	SAIBZJRVPYUMMD-ZFXZZAOISA-N	524.563	3.108	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260744331	OHCIGIJUMCXSLE-QGZVFWFLSA-N	540.480	3.166	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccc(C)cc2)cc1OC	260897715	KNIZIKKBBFUMFT-FQEVSTJZSA-N	512.584	3.164	0	40	KGAB	
COC(=O)c1cc(NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc(C(=O)OC)c1	408582541	DBHIYMGDLNCHAH-UHFFFAOYSA-N	524.595	3.352	0	40	KGAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)NC3CCCCC3)cc2)cc(C(=O)OC)c1	408597373	YWRHNRXCIHPMCV-MRXNPFEDSA-N	518.588	3.277	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408856361	GFDVPYDAFJDYTD-WLGHQHAYSA-N	632.533	3.398	0	40	KGAB	
CCN1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)CC1	409314154	DYKRMUWZBHLAEH-UHFFFAOYSA-N	514.873	3.458	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(Br)c3OCC(=O)O)C2=O)o1	409399038	HGSSGNRRWUWWRW-ACAGNQJTSA-N	513.684	3.038	0	40	KGAB	
CCOc1cc(/C=C2\C(=O)N(C)C(=S)N2c2ccccc2)cc(I)c1OCC(N)=O	2799158	AKBQUDHQURQEHC-MHWRWJLKSA-N	537.379	3.158	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(CCCO)C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1	6973863	CXAXEKGUQGTCPS-DEOSSOPVSA-N	527.025	3.013	0	40	KGAB	
Cc1ccc(S(=O)(=O)Oc2ccc([C@@H]3c4c(n(C)c(=O)n(C)c4=O)N=C4c5ccccc5C(=O)[C@@H]43)cc2)cc1	8396061	SFSCIDBLQNOCGR-XZOQPEGZSA-N	541.585	3.239	0	40	KGAB	
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1ccc(OC)c(OC)c1	12562039	UQRBAWPNIAOCFH-XYOKQWHBSA-N	503.621	3.223	0	40	KGAB	
CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1)c1ccccc1	77301003	LLJQVSGWCSTGGW-OFKVRPASSA-N	563.647	3.267	0	40	KGAB	in-vitro
CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@@]23C=C[C@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5	96316356	VEAPZCOXUZHTML-JQIUXCOBSA-N	524.658	3.010	0	40	KGAB	biogenic,in-vitro
CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)c(OC)c4)c(=O)n32)cc1OCC	100306402	CJHPWHVTLJHFJY-ZSJKCPIUSA-N	566.632	3.140	0	40	KGAB	
CC(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	100775847	QWBDJCDPDXGPLW-LNRXMEIDSA-N	503.640	3.270	0	40	KGAB	
COc1ccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)c5cc(C)c(C)cc5C)CC4)nc3s2)cc1	102350441	BGSIFOZKKBVQRF-UHFFFAOYSA-N	539.683	3.258	0	40	KGAB	
COc1ccc(OCC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(Cl)c5)sc4n3)CC2)cc1	102649336	BESOMUNMDHJWIQ-UHFFFAOYSA-N	526.018	3.203	0	40	KGAB	
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)c1	104084989	UBUUDLAIZFHTQM-UHFFFAOYSA-N	560.632	3.334	0	40	KGAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	106014306	NHLVNOGUUSVRHJ-HDTVGXICSA-N	591.686	3.341	0	40	KGAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)c1	215915900	JLELORPWAUAZHU-UHFFFAOYSA-N	534.635	3.495	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222970503	XNQZHNOQFGDEFQ-SFHVURJKSA-N	571.481	3.391	0	40	KGAB	
COc1ccc(CN(C(=O)Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223279178	RWYBZWDKGVZOAR-GDLZYMKVSA-N	515.654	3.326	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223869990	KBQKKFKDFNOPSS-HNNXBMFYSA-N	526.442	3.472	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223961208	NJHGGYLXTSHKEK-QHCPKHFHSA-N	549.690	3.202	0	40	KGAB	
COc1ccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)n2)cc1	224131417	ASYSDUDTYPKGIN-UHFFFAOYSA-N	520.980	3.323	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1cc(C(F)(F)F)ccc1Cl	224716234	QKTFOWMBTBMZHK-UHFFFAOYSA-N	519.973	3.273	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	225003532	OOOYDSPXTXFGQK-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225241741	BIKUZVSKFOGBEX-FQEVSTJZSA-N	524.039	3.168	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225452837	BIJRLVUYDZMALN-OAHLLOKOSA-N	530.872	3.340	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)NC)ccc2C)Cc2ccccc2)cc1	226064927	LACJCYAPQNYVFQ-UHFFFAOYSA-N	531.656	3.131	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc(C(=O)OC)c1	408623774	STLNJJLRHDSHDR-UHFFFAOYSA-N	522.885	3.337	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c2=O)=N1	408860893	HKYDTJKJPXHTDW-MGSPXPDISA-N	630.517	3.499	0	40	KGAB	
CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(C(=O)OCC)cc3)c(=O)n21	409018481	VBOXAQNASIYUSY-NQCZSQBNSA-N	564.660	3.390	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccc(I)cc1	409024143	ACTWYCVTDNORSQ-UHFFFAOYSA-N	504.415	3.107	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1	409392257	QRCFKNAJEYWFNK-UHFFFAOYSA-N	523.051	3.384	0	40	KGAB	
Cc1ccc(S(=O)(=O)Nc2ccc(N([C@H]3CS(=O)(=O)C[C@@H]3O)S(=O)(=O)c3ccc(C)cc3C)cc2)c(C)c1	575425665	WBDZOEXPOKSJOD-ZEQRLZLVSA-N	578.734	3.074	0	40	KGAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CN(C(=O)COc3cccc(N(C)C)c3)CCO2)ccc1Cl	585284820	JOYFABKONYCUBH-MUUNZHRXSA-N	546.064	3.019	0	40	KGAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccc(F)cc2)CCC(=O)NC2(CCCCC2)C(=O)N1	643571924	NBLOTFXCWKCPID-UIOOFZCWSA-N	580.701	3.416	0	40	KGAB	
COc1ccc(CCNC(=O)Cn2c(=O)n(CC(=O)NCc3ccc(Cl)cc3Cl)c(=O)c3ccccc32)cc1OC	1889303084	BGECEOUOTVRNIO-UHFFFAOYSA-N	599.471	3.163	0	40	KGAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3c(F)cccc3Cl)c2=O)=C(C(=O)OC)[C@@H]1c1c(F)cccc1Cl	1806030	MAZYNDWSXCTATA-CFINBHSISA-N	567.397	3.135	0	40	KGAB	
CC(=O)[C@H](C[C@@H](C(C)=O)C(=O)OCCOCCOc1ccccc1)C(=O)OCCOCCOc1ccccc1	4803460	UYSWLGGNOIJGPR-SVBPBHIXSA-N	544.597	3.065	0	40	KGAB	
C[C@H]1COC[C@@H](C)N1CCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCN3[C@@H](C)COC[C@H]3C)cc2)cc1	4963310	MNXBLGLMRCOZIW-WAPCQROESA-N	586.755	3.395	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccccc2I)c1	5946948	KEYGLDVMOCQFLF-UHFFFAOYSA-N	543.427	3.411	0	40	KGAB	
CCCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1OC	6481518	IPECDJFLAVEICU-QGZVFWFLSA-N	503.625	3.106	0	40	KGAB	
CCCCN(C(=O)CSc1nnc2sc3ccccc3n12)c1c(N)n(CCCC)c(=O)[nH]c1=O	12567583	SZCGFDODRQCEPO-UHFFFAOYSA-N	501.638	3.102	0	40	KGAB	
COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C[C@@H](O)c4ccccc4)CC(=O)N32)cc1	16042463	QJIPBLDBFJECMF-INNMJMHTSA-N	509.562	3.373	0	40	KGAB	biogenic
CC[C@H]1CCc2sc(C(=O)N(C)CC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)cc2C1	32971977	GHUAOPGGUADHCU-KRWDZBQOSA-N	517.696	3.112	0	40	KGAB	
Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)CC2)c1	60028510	QJNRCIHGGMKKFZ-UHFFFAOYSA-N	528.656	3.371	0	40	KGAB	
O=C(COC(=O)CCNC1=NS(=O)(=O)c2ccccc21)Nc1cc(-c2ccccc2)nn1-c1ccccc1	103120817	ANHBGSHZSSUBTE-UHFFFAOYSA-N	529.578	3.150	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4cccc5ccccc45)C3=O)cc2)C[C@H](C)O1	103140158	AQGWCASSUGNQAL-RXEHIIAQSA-N	550.637	3.043	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222535913	XMAKALUDURQFOQ-WMZHIEFXSA-N	547.674	3.302	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223002472	UZZPSZGAGUSBJM-QGZVFWFLSA-N	540.480	3.167	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1	223870919	NDTHXZKMDJVGFL-UHFFFAOYSA-N	513.450	3.295	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224056879	LUGASHJVUDYCBW-FQEVSTJZSA-N	531.675	3.336	0	40	KGAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224628162	UVLMLKCHMWXWFV-QHCPKHFHSA-N	509.619	3.497	0	40	KGAB	
COc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC	224712423	JACMOFFBMVGBDD-UHFFFAOYSA-N	553.681	3.356	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224728807	LVSRTDBRPSBVSO-AHRSYUTCSA-N	504.425	3.032	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224889658	COXOAMOUBCIPBW-HSZRJFAPSA-N	549.690	3.058	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225628535	BFABUKDXHMZOMQ-OAHLLOKOSA-N	526.442	3.470	0	40	KGAB	
CCN(CC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(Br)cc1	226054497	YZQCGHSWPJVBAY-UHFFFAOYSA-N	508.438	3.263	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1Cl	226061642	GOFBSDRFGJSJEP-UHFFFAOYSA-N	510.041	3.053	0	40	KGAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3c(O)ccc4ccccc34)c2=O)=N[C@H]1c1ccc(O)c(OC)c1	408732001	NXLVTRQSJIVNAE-PNZYDNNZSA-N	516.575	3.480	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409160827	JJICHJGJUHZXSP-ORDRXGECSA-N	574.703	3.246	0	40	KGAB	
CC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCCc2cn[nH]c2)CC(=O)N1	643557023	UFMKNXNLMHONGE-NRFANRHFSA-N	518.058	3.348	0	40	KGAB	
COc1ccc(CCCNC(=O)[C@@H]2CC(=O)NC3(CCCCC3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)cc1OC	643575992	BSKREMSOCZQGRK-ACHIHNKUSA-N	741.886	3.387	0	40	KGAB	
COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1	891311	LTCDHSCPMPPJPS-SFHVURJKSA-N	509.584	3.464	0	40	KGAB	
COC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(=O)n3c2C(=O)Nc2cc(OC)ccc2OC)cc1	1906967	LNTVWCXTQZZVQE-UHFFFAOYSA-N	522.539	3.373	0	40	KGAB	
CCc1cccc2c(C(=O)COC(=O)/C=C/c3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)c[nH]c12	3347928	LOGAJPMZDFOUIH-CSKARUKUSA-N	512.584	3.199	0	40	KGAB	
Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1C	3385563	SJKLOZLQKAFAMJ-INIZCTEOSA-N	522.421	3.101	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3C)cc2)c1	10315283	WFFWCWROHIMUBK-UHFFFAOYSA-N	519.601	3.437	0	40	KGAB	
COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1OCC(=O)N1CCOCC1	12526625	OVPNAMKADNOPDZ-UHFFFAOYSA-N	523.508	3.041	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)o1	12716796	KGOVUDNNXCZSDD-FDDCHVKYSA-N	524.603	3.270	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCc2ccc(OC)c(OC)c2)cc1C	20008601	AFUWQNRSCYYVRQ-HSZRJFAPSA-N	512.628	3.269	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)cc1OC	32735822	GJXUNIOGZUXSRY-JOCHJYFZSA-N	510.616	3.099	0	40	KGAB	
Cc1cc(OCCCC(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)ccc1Cl	32971989	MMPAIDQJIIQPEI-UHFFFAOYSA-N	536.073	3.043	0	40	KGAB	
Cc1ccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1	97951682	YQFCWPSMARHLJD-UHFFFAOYSA-N	530.654	3.313	0	40	KGAB	
Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)CN(C)S(C)(=O)=O)cc1	223042303	PMJCUTSPPLLIJH-SANMLTNESA-N	507.656	3.143	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224263779	YUIDTWYERTZELO-HSZRJFAPSA-N	531.675	3.256	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224550186	WCBLQMNNNSJZKO-XMMPIXPASA-N	519.664	3.194	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224556963	XUQXPOVBFBVBGO-VWLOTQADSA-N	515.676	3.490	0	40	KGAB	
Cc1cc(I)ccc1N(CCCC(=O)NCCOc1ccc(F)cc1)S(C)(=O)=O	224836270	DROKFGPHHDMWEY-UHFFFAOYSA-N	534.391	3.480	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)s1	225573206	FSCOZQWMHPMPRS-MRXNPFEDSA-N	541.032	3.052	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225723713	WNYLJRLGPXTPSQ-UIFIKXQLSA-N	518.452	3.280	0	40	KGAB	
CCn1ccnc1CN1CCO[C@@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1	257303798	SITIJTBPXZFCNC-SANMLTNESA-N	505.059	3.197	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260787040	LYGJAHKEWIAOER-LJQANCHMSA-N	503.665	3.356	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C2CCCCC2)cc1OC	408895641	UVVJIYIJMILJGS-UHFFFAOYSA-N	501.649	3.376	0	40	KGAB	
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]1c1ccccc1OC	409105217	HQFKMHAMXZZGSQ-MLJBDGAYSA-N	691.544	3.189	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409108018	UYVZGMIULZUIAY-AQIZGWBQSA-N	522.671	3.076	0	40	KGAB	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C3\C(=O)N(C)c4ccccc43)c2=O)=N1	409118679	QIOQINWAGJSSDN-AGGMBTAESA-N	507.999	3.187	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)c1	409319236	CJXXBGQDHYSVPP-UHFFFAOYSA-N	542.566	3.111	0	40	KGAB	
COCc1nc([C@@H](NC(=O)C[C@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)c2ccccc2)n[nH]1	524730204	ZRFAIUYUEIEESS-KOSHJBKYSA-N	520.542	3.060	0	40	KGAB	biogenic
CO[C@@H](C)C(=O)Oc1cc2occ(-c3ccc(OC(=O)[C@@H](C)OC)cc3)c(=O)c2cc1OC(=O)[C@@H](C)OC	725380385	NYXMTEFETGTAAW-OAGGEKHMSA-N	528.510	3.281	0	40	KGAB	
COc1ccc([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	635683	SKYJLSMOTXDXNR-YMSBRDKKSA-N	538.622	3.221	0	40	KGAB	
CN(C)c1nc(N(C)C)nc(N(C#N)[C@@H](NC(=O)COc2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)n1	1884800	BDDZKDCTAKJDHD-CQSZACIVSA-N	556.669	3.489	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	2333576	NBWXBRKZDKNJHO-GJISQHIDSA-N	537.638	3.399	0	40	KGAB	
O=C(C[C@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O)NCc1ccc2c(c1)OCO2	2968617	PQODZPJFPLSOKC-OAQYLSRUSA-N	566.599	3.022	0	40	KGAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1cccs1	6134332	XNXIHSVJBRFCSP-LJQANCHMSA-N	501.634	3.445	0	40	KGAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccncc2)c1	6442275	NITZURWDJJJSJO-JOCHJYFZSA-N	500.584	3.232	0	40	KGAB	
CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccc(F)cc1	6511819	MKUXQVFUCPVURF-HSZRJFAPSA-N	513.618	3.207	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC(N)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)c(OC)c1	8452194	XYXBGMZEQPXFAC-KGONEIDKSA-N	644.544	3.141	0	40	KGAB	
O=C(O[C@@H](C(=O)NCc1ccco1)[C@@H](OC(=O)c1ccccc1)C(=O)NCc1ccco1)c1ccccc1	8693804	JZPXVJAMVINLFN-DNQXCXABSA-N	516.506	3.256	0	40	KGAB	
Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)s2)c(C)c1	9365288	TUQZQVIXXLBZCU-UHFFFAOYSA-N	505.647	3.388	0	40	KGAB	
CC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3CC(=O)Nc2cccc(C)c2C)C1	9475097	BFOLWFRHGBZLTN-UHFFFAOYSA-N	502.596	3.374	0	40	KGAB	
O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1-c1ccccc1	12376986	QDZKCXFRROLDQB-UHFFFAOYSA-N	507.612	3.463	0	40	KGAB	
COc1cc(NC(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)cc(OC)c1	12532395	SDWMRESWEGTHPZ-UHFFFAOYSA-N	525.565	3.112	0	40	KGAB	
COC(=O)c1cc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc(C(=O)OC)c1	14128641	HKWDGIHGJZFQGC-UHFFFAOYSA-N	523.464	3.072	0	40	KGAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C)C(=O)Nc2ccc(C)cc2)CC1	15953706	GVQUBSXHLDSMOK-NQIIRXRSSA-N	520.696	3.323	0	40	KGAB	biogenic
COc1ccccc1CN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	20611503	BHRQPLVUCJKWAD-YKEGNUIGSA-N	506.562	3.340	0	40	KGAB	biogenic
CCCCOC(=O)c1ccccc1OC[C@H](O)CN1CCN(C[C@@H](O)COc2ccccc2C(=O)OCCCC)CC1	29748075	JDOXDNBADICKCS-CLJLJLNGSA-N	586.726	3.398	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccc(C)cc2)cc1OC	59980507	VGOFGOLAZGDPMG-LJQANCHMSA-N	546.667	3.488	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1	60060698	ZYYIZAYYAYBZKQ-UHFFFAOYSA-N	530.068	3.462	0	40	KGAB	
COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1	97947848	DEOXKIYLWPRIGE-UHFFFAOYSA-N	543.667	3.464	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(I)cc3)cs2)CC1	97963807	XQYPVSKXXMFBFW-UHFFFAOYSA-N	574.466	3.387	0	40	KGAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(NC(=O)c3cccnc3)C2=S)cc1	98005121	XZQXQJUSLXUQKD-OAQYLSRUSA-N	535.557	3.073	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3O)c(=O)n2[C@@H]1c1cccs1	100618216	YXLSGUOIYJINBE-YZIPPPLESA-N	535.441	3.337	0	40	KGAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)cc1	100961377	CIQURYBALCINGO-UHFFFAOYSA-N	544.699	3.237	0	40	KGAB	
CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)NCCN3CCN(c4cccc(Cl)c4)CC3)nnc12	101533734	HXAQIZVMZVYUCO-UHFFFAOYSA-N	580.133	3.384	0	40	KGAB	
O=C(Cc1ccccc1)N[C@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	104150219	SCCKZWQXJMVFBP-JXXFODFXSA-N	513.878	3.197	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	113935430	IURUZRRDTFNPSX-UHFFFAOYSA-N	596.662	3.353	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1	222555929	JBIACDGYPKCDOR-OAQYLSRUSA-N	515.657	3.438	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223422715	OMLVGHJAPVXZCP-VWLOTQADSA-N	569.680	3.461	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223439158	VBUZNMZSZMYMLU-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223913274	KEYQGDWUKKHWAI-KRWDZBQOSA-N	552.491	3.361	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224568756	KDZBRGMUTNMFAO-HSZRJFAPSA-N	533.691	3.358	0	40	KGAB	
O=C(CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCSc1ncn[nH]1	226023580	NGXPIMWODAAARN-UHFFFAOYSA-N	518.423	3.350	0	40	KGAB	
C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)c1ccccc1	226087235	ONVKTPFKJABPAZ-JOCHJYFZSA-N	571.721	3.248	0	40	KGAB	
CCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C(C(=O)OC)=C[C@]2(Br)[C@H]2C(=O)N(c3ccccc3OCC)C(=O)[C@@H]12	245232334	SPYWZTMYLFFYMB-PIPWRZMPSA-N	623.456	3.272	0	40	KGAB	
CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(C4CCCC4)C[C@H]3C(=O)NC[C@H]1O2	253400742	LQRDEWYZIYYEHW-CFJXPYFLSA-N	554.732	3.123	0	40	KGAB	
C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@@H]1[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=C4[C@]1(C)[C@@H]3O	253529685	LTVCFOSNIVVOBK-PPTLQQFWSA-N	618.808	3.042	0	40	KGAB	biogenic,in-vitro
Cc1cc(F)ccc1S(=O)(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCN(C)CC2)CC1	257230034	GAMOGXSZPJFNFL-UHFFFAOYSA-N	503.640	3.148	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	261003345	RZERADUDPQQJSS-ROUUACIJSA-N	510.056	3.301	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261119262	ZAVKMSDSBVIOND-MOPGFXCFSA-N	509.072	3.285	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)Cc2ccc(Cl)cc2Cl)cc1	408618847	GLRUXBAUKBOXMR-UHFFFAOYSA-N	514.475	3.331	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	409164795	NYEWECMJEXVEIR-KLKBWYFJSA-N	596.105	3.462	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)ccc1OCC(=O)N1CCOCC1	409202385	RTEARQJHHHXUIR-HMAPJEAMSA-N	539.610	3.225	0	40	KGAB	
Cc1ccnc([C@@H]2CCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)n1	643558172	GKGOOSABMGJLSK-DEOSSOPVSA-N	505.663	3.452	0	40	KGAB	
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@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@](O)([C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C	2060993637	TYLVGQKNNUHXIP-CPXOYQKYSA-N	811.881	3.165	0	40	KGAB	
Cc1cc(Br)c(OCc2ccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2)c(Br)c1	3239511	LKDPLEUTQVTSER-UHFFFAOYSA-N	595.244	3.118	0	40	KGAB	
CC(C)CCNC(=O)[C@@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2	6134326	MXIPDODQRMVOJD-LJQANCHMSA-N	515.617	3.165	0	40	KGAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccncc2)cc1	6281296	MZAFGSYZQGFDPQ-QHCPKHFHSA-N	503.563	3.334	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2c(C)cc(C)cc2[nH]c1=O)N1CCN(c2nc3ccccc3s2)CC1	6301666	ZWTPQKKZPBHFOJ-DEOSSOPVSA-N	530.658	3.299	0	40	KGAB	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3C1(C)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@H]21	6544890	JMKJJSVJKJMKSY-YFIVPJIISA-N	534.515	3.406	0	40	KGAB	
C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1	12635352	XUZGHXHZJWXCHC-GCJKJVERSA-N	513.616	3.389	0	40	KGAB	
COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCN2CCOCC2)cc1	20057814	CDJSIYCBTTYDEY-OAQYLSRUSA-N	503.024	3.012	0	40	KGAB	
CCCC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O	21992226	QWVQEWHMKWHNNV-ACRUOGEOSA-N	527.584	3.240	0	40	KGAB	
Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2c1	35316456	FOVCRPSGSUSJKK-UHFFFAOYSA-N	521.595	3.293	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	60016027	INSXZPCNNXTSPF-UHFFFAOYSA-N	547.630	3.453	0	40	KGAB	
O=C(OCc1cc(=O)n2cc(Br)ccc2n1)/C(=C\c1ccco1)n1nnnc1-c1ccccc1	104444332	CSNSJZQPVBIWSM-XDHOZWIPSA-N	519.315	3.445	0	40	KGAB	
S=C(S[Sn](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCOCC1	195771531	UUXFIGJHIYUOJU-UHFFFAOYSA-M	512.288	3.004	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	222559951	JCVIBEXRSQDAFP-SANMLTNESA-N	541.645	3.377	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	222848410	HYPYBSVFVZUHHO-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222929827	PYFNLHOFLOTSSO-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223001599	SOHIIPRGEGDTLI-OAHLLOKOSA-N	530.872	3.422	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223101117	JKIXSXHEKZUSBL-SANMLTNESA-N	553.681	3.246	0	40	KGAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223481735	VWGFSKNBPDNPPF-VWLOTQADSA-N	553.681	3.495	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223594009	DJJNLSYQQQFWEI-QHCPKHFHSA-N	506.644	3.162	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224303032	QNBIBGKJKZQYHI-HXUWFJFHSA-N	506.024	3.208	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225171591	JIUOESQLIQUAJJ-GOSISDBHSA-N	515.607	3.227	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225372011	LHWHARBRTRMJLL-QFIPXVFZSA-N	510.056	3.448	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225492539	RWGDSHYCARGRQA-QGZVFWFLSA-N	532.460	3.386	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225655053	NRRCTZVOFFDPRZ-DYESRHJHSA-N	521.611	3.043	0	40	KGAB	
CC(C)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(O)cc3)c3sc(=O)[nH]c3S[C@@H]12	248291041	SUIFMNJKJSAKKB-HLXBYIJVSA-N	514.625	3.115	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261022691	WEWVGYYQPJNJLM-SFTDATJTSA-N	561.701	3.345	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409162242	YVKHYBCGIPGJMM-CWPZDHDOSA-N	614.724	3.393	0	40	KGAB	
COc1ccc(NC(=O)C[C@@H](c2ccc(OC)c(OC)c2OC)c2c(O)cc(C)oc2=O)cc1-c1nn[nH]n1	524729612	AJXCJIYOZSYUCT-INIZCTEOSA-N	537.529	3.029	0	40	KGAB	biogenic
CCc1noc(C)c1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C(C)C)NC(=O)C1	643558371	CTLYYNSBFRSMGL-FQEVSTJZSA-N	505.015	3.384	0	40	KGAB	
C[C@@H]1C[C@@H]2O[C@]3(O[C@H]2C(C)(C)O)[C@@H]1[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	2061000909	BTPYUWOBZFGKAI-LKVPCRFESA-N	620.824	3.121	0	40	KGAB	
COc1ccc(OC)c([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)c1	6074813	WYNCCSYXIGDLAH-FQEVSTJZSA-N	529.594	3.283	0	40	KGAB	
Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1	10112112	IPQRKDIRWWLCRS-UHFFFAOYSA-N	513.641	3.251	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@@H](C(=O)NC(C)(C)C)c3ccc(O)cc3)n2)o1	12477686	FZEYGKKDBKQKCT-HSZRJFAPSA-N	504.547	3.342	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCc4cc(-c5csc(C)n5)ccc43)CC2)cc1	12996008	IISPOENLRULRTR-UHFFFAOYSA-N	512.657	3.023	0	40	KGAB	
CC[C@H](c1nnc(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1Cc1ccccc1)N(C)C	14094870	BDFLLAOUFLSRPB-OXQOHEQNSA-N	502.666	3.106	0	40	KGAB	
CC(C)(C)C(=O)OC[C@@H]1O[C@H](N)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C	44608700	IPRZVEFFDTWBGV-TXTZMMAHSA-N	515.644	3.133	0	40	KGAB	biogenic
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl	60028550	FLXHXJIFGYWXCR-UHFFFAOYSA-N	536.031	3.414	0	40	KGAB	
CCOC(=O)C1=C(CN(Cc2ccc3c(c2)OCO3)C(=O)c2cccnc2)NC(=O)N[C@@H]1c1ccc(OC)cc1	98008906	LPOPDQMNJZBVDP-AREMUKBSSA-N	544.564	3.333	0	40	KGAB	
C[C@@H](Sc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	103137514	PLGYFAXMZOQXIF-GFCCVEGCSA-N	520.596	3.356	0	40	KGAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)c2ccccc2O1	222649194	PAQXYZLVIXPKLJ-MHZLTWQESA-N	549.649	3.397	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1	222685713	SZYKZNOBQZYFBW-UHFFFAOYSA-N	517.629	3.372	0	40	KGAB	
C[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222722023	PCMXYTINPOATAL-RDGATRHJSA-N	527.687	3.116	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222850456	XTMTWVQBWWOXPQ-IBGZPJMESA-N	573.643	3.210	0	40	KGAB	
CCCNS(=O)(=O)c1cc(C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)ccc1OC	222922186	ZAKQALVHCBXDPQ-DEOSSOPVSA-N	523.611	3.108	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223112209	XUOYBIHPKNRBRQ-HXUWFJFHSA-N	519.664	3.112	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224021810	WDVTZELHBISBOU-DEOSSOPVSA-N	503.665	3.348	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224023394	SSOHLIJSLKJFQQ-HSZRJFAPSA-N	536.670	3.171	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2)cc1	224292594	RLNDEOOSFUWODE-UHFFFAOYSA-N	587.720	3.260	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224579380	ZUHNZWPFWCFAEJ-VWLOTQADSA-N	531.675	3.336	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224690392	WIAMEZBDAFSMGK-MRXNPFEDSA-N	528.444	3.296	0	40	KGAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224945256	OQHDRSUKEUZXFJ-VWLOTQADSA-N	569.655	3.485	0	40	KGAB	
COc1ccc(-c2nnc(NC(=O)CCCN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)s2)cc1	224967548	XZPNEKQIFCXATD-UHFFFAOYSA-N	504.590	3.170	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225480824	ZORFWSZRXZZSIU-HNNXBMFYSA-N	530.872	3.340	0	40	KGAB	
Cc1ccc2nccc(N3CCC[C@@](O)(CN(C)C(=O)c4ccc(OCCN5CCCC5=O)cc4)C3)c2n1	257311277	UITMUGJHJOSKJC-GDLZYMKVSA-N	517.630	3.043	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260744200	NXTPAIGHXMBPOH-QGZVFWFLSA-N	526.055	3.065	0	40	KGAB	
COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1=O	408657360	PGJZJWGHWAYDJU-LBPRGKRZSA-N	543.882	3.051	0	40	KGAB	
CN(CCOc1ccc(Cl)cc1)C(=O)[C@@H]1CCC(=O)N[C@H](Cc2ccccc2)C(=O)N(C)CCOc2ccccc2C(=O)N1	643580569	OPRLEAOORBWBGX-WUFINQPMSA-N	621.134	3.334	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)cc3)n2)[C@H](C)C(=O)NC2CCCCC2)cc1	886340	UPTIMWCBFMWKOP-LJQANCHMSA-N	506.607	3.224	0	40	KGAB	
COc1ccc(CCN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)[C@H](C)C(=O)NC(C)(C)C)cc1OC	12476468	BJLLVAQZOOFPPL-QGZVFWFLSA-N	529.041	3.385	0	40	KGAB	
CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)CC2)cc1	12926091	SLWQFHTVHRGNOB-QHCPKHFHSA-N	505.706	3.462	0	40	KGAB	
O=c1[nH]c(=O)n(C2CCCCC2)c(O)c1[C@@H]1c2ccccc2Oc2[nH]c(=O)n(C3CCCCC3)c(=O)c21	13554344	RLRFJHSOBZXZOT-IBGZPJMESA-N	506.559	3.389	0	40	KGAB	
COc1ccccc1N1CCN([C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1	19940330	IOQWAUVYVIXFIV-WXVAWEFUSA-N	529.645	3.231	0	40	KGAB	
Cn1c(=O)n(C)c2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)Cc4ccc(Cl)c(Cl)c4)C3)ccc21	26110269	ZWRGAEKGVMYDTA-OAHLLOKOSA-N	511.431	3.364	0	40	KGAB	
O=S(=O)(NCCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc2ccccc2c1	36352111	BPONJPAJZLAAGK-UHFFFAOYSA-N	509.653	3.278	0	40	KGAB	
O=C1CCCN1CCCNc1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccccc12	38146970	ALPBOUKITXBOCV-UHFFFAOYSA-N	529.420	3.297	0	40	KGAB	
Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C[C@H]3CCCO3)cc12	57607562	GRVKSSFQNUAKLS-OAQYLSRUSA-N	502.575	3.242	0	40	KGAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O	59923850	BDJSDOMFJBTHJR-NRFANRHFSA-N	535.623	3.217	0	40	KGAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	97981164	LNJYPISXRWICKB-LVSKKATPSA-N	548.539	3.367	0	40	KGAB	
CCC(CC)C(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)co2)s1	97990868	KJNDKVOMLKSLDH-UHFFFAOYSA-N	608.720	3.398	0	40	KGAB	
Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccc3c(c2)OCCO3)[C@H](C)C(=O)NC2CCCCC2)cc1	100331124	BOLPUGCERFONDC-UNFLUOAUSA-N	541.670	3.324	0	40	KGAB	
CN(c1cccc(NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)c1)S(C)(=O)=O	113516840	HCWLBHCCZFMCOV-UHFFFAOYSA-N	534.635	3.287	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)c1OCc1ccccn1	214312469	GSYJGPCHCHJEOX-XDHOZWIPSA-N	548.415	3.327	0	40	KGAB	
O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1	215988807	UPNXBRWTASSHPQ-UHFFFAOYSA-N	560.525	3.068	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c2ccccc2O1	222680851	COAQLAAMSMPOBL-DEOSSOPVSA-N	510.568	3.450	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1	222866860	WUHQSJATRJMRNT-UHFFFAOYSA-N	515.657	3.295	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223255527	CPCZDIRWVAZKHC-HXUWFJFHSA-N	516.447	3.321	0	40	KGAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223478344	CWCBMKMGZVZWMB-HXUWFJFHSA-N	500.448	3.355	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223666285	ISUNAOUNJODXSB-JOCHJYFZSA-N	529.659	3.342	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	224102705	LBQVYZJBFLINBI-UHFFFAOYSA-N	511.666	3.184	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224589107	XTICCBNZHNDMNQ-DEOSSOPVSA-N	559.685	3.099	0	40	KGAB	
COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1	224629066	NOTXJKBZVCBTJW-VWLOTQADSA-N	563.676	3.395	0	40	KGAB	
COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(Cc4cccs4)[C@H](C(=O)NC4CCCC4)[C@@]34C=C[C@H]2O4)c(O)c1	245227160	DBUURISSFWGRAN-VWYCEADPSA-N	508.596	3.055	0	40	KGAB	
O=S1(=O)NC[C@H](O)CN(Cc2ccc3c(c2)OCO3)C[C@]2(COc3cc(-c4cccc(C(F)(F)F)c4)ccc31)C[C@H](O)[C@H](O)C2	253401032	MIOCAJUUFUKSBV-INVAMZEASA-N	650.672	3.137	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260924171	GZGRKGXPNFVROI-RDPSFJRHSA-N	520.671	3.469	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)c1	408545672	MDRZYODETFXIRD-UHFFFAOYSA-N	519.576	3.234	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(I)c1OCC(=O)O	409014450	PIIMFZHFRMIPGL-LZYBPNLTSA-N	540.285	3.385	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409036607	RYGGLEOMSIBKDL-QDNAUZDWSA-N	571.051	3.402	0	40	KGAB	
COc1ccc([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	409153160	CUXGCHAYBKUELT-MFISQUFLSA-N	605.713	3.205	0	40	KGAB	
C[C@@H]1NC(=O)CCCN(C)C(=O)CC[C@@H](C(=O)NCc2cccc(OCCN(C)C)c2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N(C)C1=O	643577611	CECJMVNXWNOFHO-BMHWHTMQSA-N	742.918	3.027	0	40	KGAB	
COc1ccc(CCNC(=O)C[C@H]2c3c(c(Br)c4c(c3OC)OCO4)CCN2C)cc1OC	1547139107	JWDZZDPBGYXNNZ-INIZCTEOSA-N	521.408	3.482	0	40	KGAB	biogenic
CC(C)CNC(=O)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CCCCCCOc2ccccc2C(=O)N1	1615161378	VGNIHUOLDFMLNB-UIOOFZCWSA-N	550.700	3.086	0	40	KGAB	
COc1cc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCCc4ccccc43)c(=O)[nH]c2cc1OC	912508	HRBVAHLODVEBFA-KBMIEXCESA-N	502.575	3.253	0	40	KGAB	
COc1cc2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2cc1OC	1373709	CTKYPGVBVHBOBC-UHFFFAOYSA-N	500.559	3.418	0	40	KGAB	
COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)cc1OC	3313856	ZJYSOOXEBSYNOE-UHFFFAOYSA-N	514.556	3.333	0	40	KGAB	
C[C@@]12CC(=O)N[C@H]1N(S(=O)(=O)c1ccccc1)[C@@H](c1ccccc1OS(=O)(=O)c1ccccc1)C2	4108724	FHXOUBYDJVUAFZ-IEZKXTBUSA-N	512.609	3.442	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1	6462049	LUEFJNUVCNEOIW-OAQYLSRUSA-N	541.630	3.240	0	40	KGAB	
COc1cc(C(=S)NCCCN2CCOCC2)ccc1OCC(=O)Nc1ccc(Br)cc1	12632503	NDANMFRCOUDSDL-UHFFFAOYSA-N	522.465	3.463	0	40	KGAB	
O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccccc2F)oc1NCCCN1CCOCC1	13690135	TWBFSMHTICSIJE-UHFFFAOYSA-N	503.552	3.219	0	40	KGAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1c3ccccc3C=NN1[C@@H]2C(=O)c1ccc(OC)cc1	16039532	AANUQHGLJCTRSU-JBXUNAHCSA-N	509.518	3.243	0	40	KGAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O	20042193	XJVYBDVWKYOFGA-JOCHJYFZSA-N	502.618	3.374	0	40	KGAB	
COc1cc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2cc1OC	20084137	STNFCAVZYZTZGY-XMMPIXPASA-N	503.607	3.198	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(C(F)(F)F)c1	20237139	SDEQNZZSKLZNSQ-UHFFFAOYSA-N	519.567	3.285	0	40	KGAB	
COc1ccc2oc(C(=O)OCC(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)c(C)c2c1	38139412	HIQITAVRMNVIKL-UHFFFAOYSA-N	534.569	3.076	0	40	KGAB	
CC(=O)N[C@H]1[C@H](Sc2nnc(COc3ccc(Cl)cc3)n2C2CCCC2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	79231984	RFIVAFIZUIRXPQ-GDFOLFDLSA-N	639.127	3.374	0	40	KGAB	biogenic
O=C1C[C@H](OC(=O)[C@@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OCc2ccccc2)C(=O)N1	100498894	AHQQFRYKXPUWHR-RPWUZVMVSA-N	502.523	3.061	0	40	KGAB	
O=C(c1ccccc1SCc1nnnn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1	102893249	AKZXIMBXULLDOB-UHFFFAOYSA-N	538.630	3.240	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCN3CCOCC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108448577	UCYGYXCISOWTRD-SANMLTNESA-N	610.752	3.284	0	40	KGAB	biogenic
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222471377	PZAHTQOQRCZUIE-OAQYLSRUSA-N	537.638	3.125	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222506545	XIOUBIOWYWZBHU-CQSZACIVSA-N	505.946	3.288	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222613434	WISFMORVIRGNPP-FQEVSTJZSA-N	527.618	3.334	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1	222948193	IUHRIBKWSCHYDJ-OAQYLSRUSA-N	581.691	3.388	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223150031	DMMXDIIQAXNHTF-OAQYLSRUSA-N	519.664	3.192	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223160588	RXKVHLKWZWRDBM-SANMLTNESA-N	565.692	3.308	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223161980	JVCBZINWIKGTMR-SFHVURJKSA-N	540.082	3.457	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223273206	PXACDQVYGMKNLE-HXUWFJFHSA-N	500.448	3.476	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223435259	JBVSJBKBCKYOCS-FQEVSTJZSA-N	516.447	3.321	0	40	KGAB	
O=C(NCCO)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223453372	UPPYEATVJMHCLF-GDLZYMKVSA-N	567.683	3.421	0	40	KGAB	
CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223509711	QZLALIJYKSGZMR-HHHXNRCGSA-N	523.655	3.363	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223599468	WETKZWSBTHMYKV-HSZRJFAPSA-N	503.665	3.492	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223947163	RDHSCXFMTAUEAE-AWEZNQCLSA-N	530.430	3.042	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223956390	PRCLYCLNSBHRNC-INIZCTEOSA-N	528.444	3.298	0	40	KGAB	
Cc1cccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1	224281418	TWOFSYKPUDUAGK-UHFFFAOYSA-N	557.694	3.170	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224333469	OLGCQYKFTUHJTK-HNNXBMFYSA-N	526.442	3.327	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	225503636	UNGMULDIDCEBAN-SFHVURJKSA-N	510.056	3.365	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225566545	MUEXRZYZQBGKLO-GBXCKJPGSA-N	503.665	3.492	0	40	KGAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCC(O)CC3)CN(Cc3c(C)nn(C)c3C)CCO2)cc(C)c1Cl	257207941	BJZZLBQKPUAFIH-HHHXNRCGSA-N	519.086	3.331	0	40	KGAB	
NC(=O)C[C@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2cc3c(cc2Cl)OCCO3)C1	257215243	CPGRWYJJMKTDDA-JOCHJYFZSA-N	515.415	3.490	0	40	KGAB	
CC1CCN(CC(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)CC1	257315474	VBNOFVSUQYOZIV-MHZLTWQESA-N	505.103	3.224	0	40	KGAB	
CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(N5CCOCC5)o4)c(=O)n32)cc1	408920474	IZJLFNVXTHOYHA-VNSJDZJPSA-N	539.679	3.338	0	40	KGAB	
COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O	409142854	CVAOFHXCVOWLHF-LPYMAVHISA-N	513.572	3.224	0	40	KGAB	
C[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(C(=O)c1cc(-c3ccccc3Cl)on1)CC2	643564069	CGIGGDYUKMTOQX-KRWDZBQOSA-N	502.999	3.039	0	40	KGAB	
CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2C=CCOc2ccccc2CN(Cc2ccccc2)CC3=O)CC1	958317778	MKXQXRPUOMAFOY-SVBPBHIXSA-N	516.686	3.266	0	40	KGAB	
Cn1cc(Br)c(C(=O)N2CCN(C(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)CC2)n1	2769321	MFBFRECKNBIGEA-UHFFFAOYSA-N	544.360	3.428	0	40	KGAB	
CC(=O)N1CCN(C(=O)C[C@@H]2c3nc(-c4ccsc4)sc3C[C@H]3[C@@]2(C)CC[C@@H](O)[C@@]3(C)CO)CC1	4222542	FNFBNUXXKBQFJL-NWVKHJTRSA-N	517.717	3.368	0	40	KGAB	biogenic,in-vitro
COc1cc([C@@H]2c3cc4c(cc3O[C@H](NNS(=O)(=O)c3ccc(C)cc3)[C@H]2C)OCO4)cc(OC)c1O	6004115	JFEUSPHZFSYOGP-IAVPUSHASA-N	528.583	3.416	0	40	KGAB	
CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1	12522261	ZOGJWRQCYVXXKI-JOCHJYFZSA-N	519.067	3.125	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4)CC3)cc2c1	19940367	ALROJXAYMJKPKG-OZXSUGGESA-N	515.618	3.004	0	40	KGAB	
COC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3c(C)nn(-c4ccccc4)c3Cl)c(=O)n12	22845464	UOKSJPPSPIZYBA-CVSVFDKQSA-N	520.998	3.007	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](c2ccco2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1	38145851	BHTMWCVDRZYFJK-QFIPXVFZSA-N	535.582	3.139	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)n1	60061079	WUNQKXLKFYMAIA-INIZCTEOSA-N	538.051	3.341	0	40	KGAB	
Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(=O)N2CCN(c3ccccc3)CC2)no1	97986364	NYSDEBWIKKRJKL-UHFFFAOYSA-N	532.626	3.163	0	40	KGAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCCSc1nc2ccccc2o1	97987833	NHTNZUCDOVOSMZ-UHFFFAOYSA-N	531.642	3.069	0	40	KGAB	
Cn1c([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)nc2ccccc21	100338044	QSFHOKPUOJVSBY-KCWXNJEJSA-N	581.633	3.159	0	40	KGAB	
C[C@@H](CNC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	100744054	IFHJNJXGRVZVHQ-IZDARVJKSA-N	628.685	3.422	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NCC1CCC(C(=O)O)CC1	101370035	DARWWBXHWMVULB-XHRQQLGHSA-N	562.667	3.012	0	40	KGAB	
CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC1)(C3)C2	102645645	SUBPFXUHVZMDSO-FFACFXHASA-N	513.582	3.013	0	40	KGAB	
O=C(CCCN1C(=O)c2ccccc2C1=O)NCc1cccc(CNC(=O)CCCN2C(=O)c3ccccc3C2=O)c1	102930699	WAVIIXHJEUTQRU-UHFFFAOYSA-N	566.614	3.072	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222429956	UAJGEHFKDPQUBK-JOCHJYFZSA-N	503.665	3.410	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223208133	NNHMKDJGUABEHM-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223358496	YYWZGAWIHKXJOY-HXUWFJFHSA-N	558.484	3.474	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225684293	BVWCFYXHUWCKNB-QGZVFWFLSA-N	589.471	3.386	0	40	KGAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1	408661386	VPJBCBAEVKKNCA-MRXNPFEDSA-N	503.349	3.333	0	40	KGAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)c(OCC(=O)OC)c(OC)c3)c2=O)=N1	409029634	CAECUADPDSYMBP-JPFXZVHCSA-N	601.475	3.121	0	40	KGAB	
CCCn1cc(Cl)c(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C)NC(=O)C2)n1	643558904	GXQGUXATHBSSGL-OAHLLOKOSA-N	510.422	3.149	0	40	KGAB	
Cc1ccc(C(C)C)cc1OCCNC(=O)[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N(C)CCOc2ccccc2C(=O)N1	643579249	VBOVKDZZSRYMSY-IZZNHLLZSA-N	580.726	3.184	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C(C)=O)c4ccccc43)c(=O)n2[C@H]1c1ccc(C(C)(C)C)cc1	2059857	LHQPYVLSNMVZNI-MYXKAAJQSA-N	543.645	3.359	0	40	KGAB	
O=c1[nH]c(C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc2c1nnn2Cc1cccc(F)c1	6173211	PLUJQSISMJAVHQ-UHFFFAOYSA-N	536.511	3.289	0	40	KGAB	
CC[C@H](Sc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1)C(=O)NCCCOC	9473722	ZBRJKNIILQWFCP-VWLOTQADSA-N	524.687	3.499	0	40	KGAB	
Cc1cc(C)c2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1	19940992	YSKPVQKDEFNXJA-YIXXDRMTSA-N	513.646	3.218	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1	19941609	IJUQMFNNFPGFLG-OZXSUGGESA-N	505.667	3.350	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2-c2ccc(F)cc2)cc1	97961643	CGHKZQDDLMMCPJ-UHFFFAOYSA-N	594.694	3.268	0	40	KGAB	
COc1ccc(N2C(=O)[C@H]3[C@H](CC(=O)O)N[C@@]4(C(=O)N(Cc5ccccc5Cl)c5ccccc54)[C@@H]3C2=O)cc1	98005185	UWGGBQRXBXVNRS-HTBDAHHQSA-N	545.979	3.343	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)N3CCN(c4ccccc4OC)CC3)cc2c1	100354155	JPXPBEFLOHIBIT-HHHXNRCGSA-N	541.612	3.475	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	100354855	POIKITFCBWYXNF-SSEXGKCCSA-N	579.661	3.402	0	40	KGAB	
O=c1nc2n(c(O)c1[C@@H](c1cccc(Br)c1)c1c(O)nc3n(c1=O)CCCS3)CCCS2	101100076	MYWWNEMKSXOVBJ-ZDUSSCGKSA-N	535.445	3.146	0	40	KGAB	
CCOC(=O)C1=C(COC(=O)CCc2nc3cc(C(F)(F)F)ccc3n(Cc3ccccc3)c2=O)NC(=O)N[C@@H]1C	103135833	YNMMSNVJORGPFL-MRXNPFEDSA-N	572.540	3.458	0	40	KGAB	
CCCC[Sn](CCCC)(SCCS(=O)(=O)O)SCCS(=O)(=O)O	195910382	HYCDVYPUIUXPPL-UHFFFAOYSA-L	515.329	3.271	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCCSc1nc(-c2ccccc2)n[nH]1	222635252	IRBGEONWINCKKB-UHFFFAOYSA-N	537.667	3.280	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223484128	DDBDCKQWPZGMPN-RUZDIDTESA-N	569.655	3.487	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(OCc2ccccc2)cc1	224374712	GDKMBJXIUFLOBV-UHFFFAOYSA-N	601.747	3.401	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224692383	OWMVODRTEVUKRD-GOSISDBHSA-N	522.618	3.054	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224699126	GVHZZMDYFFAOQC-QGZVFWFLSA-N	557.486	3.143	0	40	KGAB	
COc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224950576	VANWITAMRDDFDN-IBGZPJMESA-N	527.643	3.096	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C	225483349	WQXPALFDIGYEPS-SFHVURJKSA-N	524.481	3.465	0	40	KGAB	
CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC	408550417	HBRSXKADHYCABF-RQZCQDPDSA-N	527.393	3.058	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	409024052	SMRMHUGAZXEAFI-ZVYKEMNCSA-N	575.412	3.163	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccccc1OC	409104139	FBJPWPAVVJZRAW-GOOXQAOHSA-N	615.550	3.304	0	40	KGAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(I)c1O[C@@H](C)C(=O)OC	409401256	RUZRGBHUEQVAEM-PFSWGADMSA-N	598.346	3.103	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCCn3cccn3)c(=O)cc1[C@@H](NC(C)=O)CC2	524731930	PMTVFZOSQCXGNK-ZCYQVOJMSA-N	609.749	3.410	0	40	KGAB	biogenic
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2nnn(-c3ccc(OC)cc3)c2C)Cc2ccccc21	643554492	KPHLCKBVMSAKHV-UHFFFAOYSA-N	534.661	3.320	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1	918619	KDDWJHNPSSLRDD-HXUWFJFHSA-N	500.573	3.068	0	40	KGAB	
CC(C)(C)NC(=O)[C@@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074678	OMGIJHYVBFRMHB-GHTZIAJQSA-N	500.600	3.204	0	40	KGAB	
CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCN(c4nc5ccccc5s4)CC3)cc2)CC1	12635297	UPDBVXSOQALULR-UHFFFAOYSA-N	520.702	3.228	0	40	KGAB	
COc1ccc(C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3)cs2)cc1S(=O)(=O)N1CCOCC1	13139983	HYUFXWYJZRTFMC-UHFFFAOYSA-N	516.601	3.050	0	40	KGAB	
CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	70664733	WXFFEILSURAFKL-SHHGKLNCSA-N	506.507	3.027	0	40	KGAB	biogenic
COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(Cl)c(OC)cc3OC)[nH]c2=O)cc1	102606636	RGBQSXQMOKGRGF-UHFFFAOYSA-N	525.992	3.013	0	40	KGAB	
O=C(O)c1cc(S(=O)(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(Cl)cc1Cl	102972868	OSFDAZJEWFVAFP-UHFFFAOYSA-N	529.807	3.167	0	40	KGAB	
O=C(CNC(=O)c1sc2ccccc2c1Cl)OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	102986041	RNEWCZZJQLFFQJ-KRWDZBQOSA-N	535.043	3.044	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCN(c4ccccn4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108450170	ZNZCDYXJNHLMCX-DEOSSOPVSA-N	587.677	3.019	0	40	KGAB	biogenic
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(C(F)(F)F)ccc1Cl	216015930	LYNZEKJAHKASSG-UHFFFAOYSA-N	563.967	3.354	0	40	KGAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC)S(C)(=O)=O	222530178	YFDGZLZUKVNEGG-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2C)cc(OC)c1OC	222781752	STBHXRSGIGPBBA-UHFFFAOYSA-N	506.621	3.233	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	222854584	JDVQTGVUBWRALD-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)s1	223150332	BGWDGZRQRGJNCV-LLVKDONJSA-N	539.488	3.291	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224154821	KJAWJLKJKOSHIW-NRFANRHFSA-N	510.056	3.367	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224254749	YUVPLBUATHDVTK-HSZRJFAPSA-N	502.681	3.168	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	225218759	LFDCFZLOUDMEBF-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
CC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O	256016769	ZVTDLPBHTSMEJZ-IFULJPOKSA-N	731.844	3.144	0	40	KGAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NCCc2ccccc2)cc1	260725370	VINIGKBYFZDLDH-HSZRJFAPSA-N	537.682	3.233	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC)c1ccc2c(c1)OCO2	260853804	ALWFEJUGNYCRTB-CQSZACIVSA-N	530.430	3.042	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1	408679726	KNAAGUOGFRORSJ-UHFFFAOYSA-N	508.980	3.094	0	40	KGAB	
CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OC	408948417	RMDRKHSFAGOFJP-JUTHHCEFSA-N	529.014	3.478	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCc2ccc(OC)c(OC)c2)cc1	408976612	BEJALFKMJHDFTL-UHFFFAOYSA-N	512.628	3.305	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccccc1OC	409017365	NNNOAURTCQMWAJ-AGIMELGASA-N	587.448	3.033	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@@H]1c1ccccc1OC	409158534	TYMABPNWMMPFPZ-AHQATDLNSA-N	588.730	3.113	0	40	KGAB	
CCc1nccn1CCCOc1cccc(CN2CCN(C(=O)COC)C[C@@](O)(COc3ccc(C)cc3)C2)c1	585274412	KRWUHCGACKSKGC-WJOKGBTCSA-N	550.700	3.324	0	40	KGAB	
COc1cc([C@@H](CC(=O)NC[C@@H](c2ccc(OC)c(OC)c2)N(C)C)c2oc(C)cc(=O)c2O)ccc1O	604404248	AFYDWHVNIWXKQI-UXHICEINSA-N	526.586	3.326	0	40	KGAB	biogenic
CC(C)[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CN(C)C2CCCC2)CC(=O)N1	643556702	OUFHKBCBKBVSOA-JOCHJYFZSA-N	507.075	3.086	0	40	KGAB	
C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	1534688800	UNCMRQFSKAVFQU-BKLOMDKBSA-N	638.883	3.296	0	40	KGAB	
CS(=O)(=O)CC[C@@H](C(=O)Oc1ccc(-c2cnc3ccccc3n2)cc1)N1C(=O)c2ccccc2C1=O	2256013	LRQWAKDLKXJYJZ-DEOSSOPVSA-N	515.547	3.302	0	40	KGAB	
COC(=O)Cc1cc(OC)c(OC)cc1S(=O)(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1	2571119	AHIQIJCWKLNKOB-UHFFFAOYSA-N	551.971	3.388	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1	6601431	VDWQAKOHAONKGF-REWPJTCUSA-N	537.642	3.215	0	40	KGAB	
COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(Cl)c1	12467308	ZPOUKFKYIIPAOA-LJQANCHMSA-N	519.986	3.076	0	40	KGAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1	12476928	AEJJXRLWVBXRSB-OAQYLSRUSA-N	509.632	3.440	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cccnc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O	13499187	BKRRQAYTWRLRJA-VWLOTQADSA-N	503.607	3.489	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)N[C@H](C(=O)O)C(C)C	15959256	KNIMEWWMESSRKF-XZWODLHVSA-N	530.625	3.394	0	40	KGAB	biogenic
COc1ccccc1N1CCN([C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1	19826625	UEFUZKDMAALHIR-AJTFRIOCSA-N	529.645	3.231	0	40	KGAB	
CCOc1ccccc1[C@H](C(=O)NC(C)(C)CC)N(CCN1CCOCC1)C(=O)Cn1nnc2ccccc21	20109308	UEQOCPXGRYUQRZ-HHHXNRCGSA-N	536.677	3.037	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccccc1OC	58825450	YOMIMWXFNYCXMY-IOKRJLGCSA-N	512.971	3.189	0	40	KGAB	
CCc1c2c(nc3ccc(OC(=O)N4CC[C@H](N5CCCCC5)C[C@H]4O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	67665095	DDBHYRUFETXXKP-BUWAEQQVSA-N	602.688	3.410	0	40	KGAB	in-vitro
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCC(=O)Nc1ccccc1C	97959758	IZSKFBFYGNFXJY-HAHDFKILSA-N	539.610	3.306	0	40	KGAB	
CC(=O)CCC(=O)O[C@@H]1C[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O[C@@H]1O[P@](=O)(O)Oc1ccc(Cl)cc1	102986422	PHTBRBKUWXIXHH-SAHWJRBASA-N	611.932	3.090	0	40	KGAB	
C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)cc2)C1	103038245	JGIAPZJPAZRJCH-IBGZPJMESA-N	534.704	3.210	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	222572260	LFQUAHCOSBAJFX-JOCHJYFZSA-N	510.056	3.447	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222887489	RDDORJNXGKKEHJ-IBGZPJMESA-N	503.640	3.389	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223441396	ODMKTKKGYPQQRO-FQEVSTJZSA-N	519.664	3.112	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223972302	JWUUAEAPJZPMSL-DEOSSOPVSA-N	518.680	3.032	0	40	KGAB	
COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCC2)c1	224037145	NDJXTGRQDLCZQM-FQEVSTJZSA-N	501.649	3.100	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224154274	JQQLRIVQVOZIPL-NRFANRHFSA-N	503.665	3.349	0	40	KGAB	
Cc1cccc(N(CCCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)c1C	224412510	JFOQFSUETDRCKH-UHFFFAOYSA-N	551.731	3.219	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224754946	GAUWRKUHTWLQPZ-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	225034435	MMVPKCKANVOFTP-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225154050	KLQUSNVWAJAYAQ-QHCPKHFHSA-N	506.644	3.081	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225728021	DIJPAXYJAYWWCP-JOCHJYFZSA-N	503.665	3.410	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cccnc1)Cc1ccco1)OCO3	231655950	JDRTWJOYRSVTFD-RLWLMLJZSA-N	541.568	3.202	0	40	KGAB	
CCC(=O)Oc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)[C@H]2C(=O)N(c3cccc(OC(=O)CC)c3)C(=O)[C@H]42)c1	245232568	XVISMBYXNPWKBF-ZJFNNMHGSA-N	542.544	3.045	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260804815	QBJNJQPYVDYCHX-LJQANCHMSA-N	519.639	3.467	0	40	KGAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1	260854013	DMDULRBNRMCRPQ-HSZRJFAPSA-N	507.628	3.324	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260978387	NRRCTZVOFFDPRZ-UTKZUKDTSA-N	521.611	3.043	0	40	KGAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1ccc(Br)cc1Cl	408655804	MGUPRINMOJAELT-LLVKDONJSA-N	529.174	3.431	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(O)c(OC)c4)c(=O)n32)cc1OCC	408956240	ZEZLDDSPELYILZ-ZXJHQIPZSA-N	636.464	3.134	0	40	KGAB	
O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409026917	GKPBVOVVPCDPSR-UHFFFAOYSA-N	511.575	3.094	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C3/C(=O)N(CC)c4ccccc43)c2=O)=N1	409147103	WGAVEBCVJPHAQB-ZZIWUOEGSA-N	545.617	3.044	0	40	KGAB	
CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2F)CC(=O)N1C	643576507	NNVBILKGBFHKMM-CPCREDONSA-N	687.813	3.172	0	40	KGAB	
O=C(CN(Cc1ccco1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1	1333405	GJFWELWRQBYZQQ-UHFFFAOYSA-N	517.629	3.284	0	40	KGAB	
O=C(COC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)NC(=O)[C@@H]1COc2ccccc2O1	2663965	RNZILSAEKXMKRK-OFNKIYASSA-N	522.941	3.227	0	40	KGAB	
COc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1OC	6134136	RDXMATJUZRVCHP-HSZRJFAPSA-N	555.657	3.400	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	6227126	JGUNZMKGKHFYGA-JGTYQCAFSA-N	508.596	3.133	0	40	KGAB	
CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	12486287	MNRYXZRXYYEKNU-JYFHCDHNSA-N	518.570	3.038	0	40	KGAB	
O=C(c1ccc(N2CCCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1	13004890	ORQGCFNOCNJHGA-UHFFFAOYSA-N	511.522	3.249	0	40	KGAB	
CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	13564855	TWGFJZPCFROMHB-VWLOTQADSA-N	515.582	3.135	0	40	KGAB	
NC(=O)Cn1c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ccccc2c1=O	22920217	CIIIAIQMEZJQIY-UHFFFAOYSA-N	503.553	3.067	0	40	KGAB	
CCOC(=O)N1CCC(NC(=O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC1	23247938	QXJAOBNCPACEDI-UHFFFAOYSA-N	500.590	3.409	0	40	KGAB	
CN(C(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	38139631	UOEFLPDKPMZZGB-UHFFFAOYSA-N	548.983	3.219	0	40	KGAB	
O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O	70705368	IKOJGZXGNJBEAX-OIFRRMEBSA-N	604.663	3.013	0	40	KGAB	biogenic
COC(=O)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccc(OC)c(OC)c2)C(=O)Cn2nnc3ccccc32)cc1	100293215	SXZWDHFUERATRB-FKAPRUDGSA-N	615.687	3.343	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H](c2ccncc2)N(Cc2ccco2)C(=O)CNS(=O)(=O)c2ccccc2)cc1	100410227	RLLCPKFRORNWEJ-HHHXNRCGSA-N	548.621	3.048	0	40	KGAB	
CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)sc2cc(C)ccc21	100873278	AXZTWLLMJIHSSG-RFBIWTDZSA-N	560.698	3.252	0	40	KGAB	
COc1cc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc(CN2C(=O)c3ccccc3C2=O)c1OC	103037892	QIJLUIUMQKZZSD-UHFFFAOYSA-N	543.576	3.006	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3C(=O)O)c(=O)n2[C@H]1c1ccccc1OC(C)C	111495674	BLHSKNDEJWDDTF-CVGPFBNFSA-N	506.580	3.284	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1c3cc4c(c1OC[C@H](C)[C@@](C)(O)C(=O)O[C@@H]2[C@@](C)(O)[C@@H](C)C3)OCO4	135871251	VLLFEMVDMFTBHG-SMWGPYIJSA-N	530.570	3.415	0	40	KGAB	
COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1S(=O)(=O)N1CCCCC1	140105959	RORYIDFFMXQHBJ-UHFFFAOYSA-N	549.715	3.359	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223048995	HBCLADJCWVXNBN-KRWDZBQOSA-N	510.454	3.077	0	40	KGAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224073490	OHUNSWUYUUFWLP-QFIPXVFZSA-N	553.681	3.495	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	224425902	ITEOQJUYLWTQDJ-FQEVSTJZSA-N	570.133	3.111	0	40	KGAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	224570215	CGLGMSSDILRVST-UHFFFAOYSA-N	524.058	3.170	0	40	KGAB	
CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@@]1(C)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@H]21	245231726	JMKJJSVJKJMKSY-MWNUKNEWSA-N	534.515	3.406	0	40	KGAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cc(OC)ccc4OC)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1	248141705	QKHAKCBSXYIUTO-XPGKHFPBSA-N	511.534	3.474	0	40	KGAB	
CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CCCN(S(=O)(=O)c3ccccc3F)C2)CC1	257257684	KQRTYZMZRQKQNU-VWLOTQADSA-N	524.058	3.493	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2	260782035	JEMSZXLVYUCLNT-HXUWFJFHSA-N	559.685	3.446	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc5c(cc4Cl)OCO5)c(=O)n32)cc1OCC	408939863	IOLWRUBAAQDSDT-YBPDTJHLSA-N	542.997	3.198	0	40	KGAB	
CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(I)c(OC)c(OC)c3)c(=O)n21	408971093	LXVAALLGXFKPAF-WLGHQHAYSA-N	694.544	3.454	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409017568	MJSIVZPOTMCAKS-NWKGEQBZSA-N	529.014	3.478	0	40	KGAB	
Cc1cccc(NC(=O)Cn2cc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)c3ccccc32)c1	409143308	MTQJACUBTWWKQJ-OEAKJJBVSA-N	518.595	3.484	0	40	KGAB	
COC(=O)COc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br	409399714	KWKDZRJCWAKFOM-AUWJEWJLSA-N	527.711	3.127	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(=O)CCc2ccc3c(c2)CN(C(C)C)CC(=O)NCCCCCO3)cc1	643575229	LSAMIWZHBJFWOL-UHFFFAOYSA-N	531.675	3.022	0	40	KGAB	
Cn1c([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)nc2ccccc21	1341911	NBLXBEUZRNDHKN-KCWXNJEJSA-N	581.633	3.112	0	40	KGAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(Cl)cc3Cl)c2=O)=C(C(N)=O)[C@@H]1c1ccc(Cl)cc1Cl	1828172	USSGOPPJKCFBRJ-BOVGMKJQSA-N	585.296	3.476	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2162747	XCOGTEDZJXWNIR-CJIXEESDSA-N	586.622	3.387	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	2333571	NBWXBRKZDKNJHO-YVVITCHPSA-N	537.638	3.399	0	40	KGAB	
COCCNC(=O)[C@@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)ccc1C	6195603	RUIBJMBDTOJRBE-HSZRJFAPSA-N	532.626	3.140	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C(=O)OCCOC)[C@@]12C(=O)Nc1ccc(Br)cc12	6545772	GMOFPNKANMIQAP-VWLOTQADSA-N	543.370	3.004	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)C1CCN(S(=O)(=O)c2cccs2)CC1	8694039	GHLQMGPPIZIKKF-JXAWBTAJSA-N	523.633	3.141	0	40	KGAB	
CC[C@](C)(C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21	8694430	LCIOJDBDQQSDFE-GDLZYMKVSA-N	527.629	3.499	0	40	KGAB	
CC(=O)NCc1ccc(S(=O)(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2ccc(C)cc2C)cc1	13011935	PDHDAEHQLSDXIO-VWLOTQADSA-N	520.611	3.484	0	40	KGAB	
C[C@@H](C(=O)NCC1CCCCC1)N(Cc1ccc(S(N)(=O)=O)cc1)[C@@H](C)C(=O)NCC1CCCCC1	13015881	VJHHUYOBJRZUTF-SFTDATJTSA-N	520.740	3.306	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1	32578449	KOWXSSKXABAXNX-UHFFFAOYSA-N	502.643	3.284	0	40	KGAB	
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O	32999526	AXHLWXDDXNUZNK-NDEPHWFRSA-N	515.570	3.052	0	40	KGAB	
CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	33756821	AFVWRQFZALQKJC-LJQANCHMSA-N	504.012	3.463	0	40	KGAB	
COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2C)=C(C)N=3)ccc1OCC(N)=O	97986548	IOPUQYSOWMWIKE-QTQKINJDSA-N	574.684	3.117	0	40	KGAB	
COc1ccc(CCN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1OC	100284496	HAIHUNQCADRCQC-XMMPIXPASA-N	569.659	3.466	0	40	KGAB	
COc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)ccc1O	100336289	VESDAKMFSPQFTN-PRAQEBQASA-N	601.616	3.147	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1	103034176	FXRKHNXSOLFIFI-UHFFFAOYSA-N	580.084	3.447	0	40	KGAB	
COC(=O)Cn1c(=O)c(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)c(N)n(Cc2ccccc2)c1=O	103085893	UGEKCLKGGZUUCJ-UHFFFAOYSA-N	588.671	3.098	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222594526	BGOCBYFPDGQZRJ-OAQYLSRUSA-N	527.062	3.424	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222622889	RVYIBIOIIIKJFT-VWLOTQADSA-N	587.540	3.448	0	40	KGAB	
O=C(NCCO)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223023405	UHGMCJHGZIWKGY-GDLZYMKVSA-N	563.720	3.152	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc2ccccc2c1)c1ccc(I)cc1	223596518	RJXONVQTOKXYIT-UHFFFAOYSA-N	524.380	3.406	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223720773	LIMBJJIYYSVLMS-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223730070	IVYMYZRMASLHAK-HSZRJFAPSA-N	531.675	3.256	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223872343	PTSAXCJMMLTDBC-SFHVURJKSA-N	521.611	3.044	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224089241	NSSJLHFPPSDSAU-SFHVURJKSA-N	524.481	3.405	0	40	KGAB	
CN(c1ccccc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccccc1	224296794	LEDNNQCBPCJYLM-UHFFFAOYSA-N	543.667	3.105	0	40	KGAB	
O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224436541	UUCGSNHMSNPSIM-UHFFFAOYSA-N	628.556	3.405	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(C)c(C)c2)cc1	224438576	BCXNYQJZYUCFLF-UHFFFAOYSA-N	601.747	3.023	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225257418	NYARUIQQWZJLFO-KRWDZBQOSA-N	550.475	3.317	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	225465004	MOBMJPCIHRNMTA-KRWDZBQOSA-N	510.454	3.159	0	40	KGAB	
O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226052565	WNUAPDKYVNERQJ-UHFFFAOYSA-N	569.749	3.284	0	40	KGAB	
CC(=O)N[C@@H]1[C@H](Sc2nnc(COc3ccccc3C)n2C2CCCC2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	248022698	MTORMZIRSIPPMN-ZCHCROJCSA-N	618.709	3.029	0	40	KGAB	
C[C@@]1(O)CC2(CCN(C(=O)CCCn3c(C(F)(F)F)nc4ccccc43)CC2)OC[C@H]1n1cc(F)c(O)nc1=O	257291340	QGONKCVAULUHIP-NTKDMRAZSA-N	567.540	3.011	0	40	KGAB	
CCc1cc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)on1	257297749	RIRNJVAMZOUSCD-JXFKEZNVSA-N	506.397	3.158	0	40	KGAB	
COc1cccc(C(=O)COC(=O)[C@@H](CC(N)=O)N2C(=O)[C@@H]3[C@@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)c1	408653369	IVQXAWRXVXVNST-DHCZFOMYSA-N	607.446	3.258	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	408985014	KIJGFMANTMAOIE-DKOMQPSQSA-N	538.622	3.141	0	40	KGAB	
COc1cccc([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)c1	409022618	CYRGLHMXCBQRMR-SUJCMKCASA-N	544.633	3.186	0	40	KGAB	
CCOC(=O)COc1c(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC	409030749	FNOVVRLSHUPIPU-RJJSRPFSSA-N	794.617	3.304	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCc1cccc(C(=O)O)c1	409193822	LZHJARPNPRTMIO-CXUHLZMHSA-N	522.295	3.490	0	40	KGAB	
COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OC	409198469	AXIFGIAKMXZCDR-OMCISZLKSA-N	516.366	3.245	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(CC)cc2)cc1	6822208	YMSVEGYIFBCYTC-ZJSXRUAMSA-N	551.669	3.469	0	40	KGAB	
CCOc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(CC)CC1	12522188	VRQPHVQTALSFKV-UHFFFAOYSA-N	530.691	3.419	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2ccc(C)cc2)cc1	16292585	WTFGVFBTWCXFPG-UHFFFAOYSA-N	523.611	3.310	0	40	KGAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	66113146	HATHBYWHGSOPIJ-PMACEKPBSA-N	547.674	3.371	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(OC(C)C)cc3)c(O)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	97961144	USEQJURBTPVLOL-SEZOVNKOSA-N	616.616	3.067	0	40	KGAB	
CCN(C(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@H](C)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	97982441	VRDYJXONZWOTJE-SFHVURJKSA-N	541.608	3.050	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2cccc(C)c2)cc1	97985087	SQORVTNKZAJEEI-UHFFFAOYSA-N	678.793	3.434	0	40	KGAB	
CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(=O)(=O)c1ccccc1	140368844	IYSWTYNHDFWTMG-UHFFFAOYSA-N	523.596	3.355	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	163662308	BMCFSQHCZGUBDH-IZBTWGKQSA-N	678.501	3.354	0	40	KGAB	
COc1c(Br)cc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O	214302798	DYQFSYWATMMESI-NTUHNPAUSA-N	520.199	3.115	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223834672	CNHKPEXUICOYNJ-KRWDZBQOSA-N	506.024	3.208	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224086940	ACJUQXABPVNEPU-GOSISDBHSA-N	524.481	3.405	0	40	KGAB	
Cc1cc(Cl)ccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(=O)(=O)c1ccccc1	224203952	MERCWXIBESPJBA-UHFFFAOYSA-N	566.101	3.289	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2cccc(C)c2)cc1	224284696	OAYGXXQPQCXNAN-UHFFFAOYSA-N	571.721	3.478	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	224379939	KPPPIXPVCLHUBC-UHFFFAOYSA-N	626.801	3.177	0	40	KGAB	
Cc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1Cl	224437201	WBHLAFSBLCHKQZ-UHFFFAOYSA-N	608.138	3.060	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(=O)(=O)c1ccccc1	224544070	KCLZCWMSKHESPN-UHFFFAOYSA-N	523.655	3.348	0	40	KGAB	
O=C(NC[C@@H]1COc2ccccc2O1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	225259893	MYNVHLHLRIPMDU-HXOBKFHXSA-N	500.960	3.253	0	40	KGAB	
CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccn2)C[C@H]2CCCO2)cc1	245227669	SBHATDSBXZVISK-FGZHOGPDSA-N	507.678	3.405	0	40	KGAB	
C[C@@H]1C[C@@]2(O[C@H](O)[C@]3(C)O[C@H]23)O[C@@H]2C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]12	253977375	GQLUAQZLAZUHEL-IXNZRNKUSA-N	616.792	3.407	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1Cl	260734162	GKESEPLMDGEUKB-XMMPIXPASA-N	544.029	3.080	0	40	KGAB	
O=C(CN1C(=O)N/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O)Nc1ccc(Br)cc1	409099736	SJOUWKHPAXISMJ-UNOMPAQXSA-N	509.316	3.469	0	40	KGAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)c(F)c3)C2)cc1OCCn1cc(C)cn1	585286769	IOZKGAXPNRFSGC-UIOOFZCWSA-N	520.001	3.448	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1O	906237	KRGIRPFKOXDZDD-JIPXPUAJSA-N	521.618	3.343	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	1336753	WEZWNZYCUSJQGA-RUZDIDTESA-N	536.564	3.345	0	40	KGAB	
COc1ccccc1CNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3cc(C)n[nH]3)N2C1=O	2967361	CJKQNMZVFZDLJP-FQEVSTJZSA-N	545.625	3.154	0	40	KGAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1	6074584	JZSRWXNNYITSAY-LADGPHEKSA-N	524.597	3.151	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1ccc2c(c1)OCCO2	6821055	XOUIYOZVMGNFRJ-JOCHJYFZSA-N	504.591	3.290	0	40	KGAB	
COc1ccc(C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)cc1S(=O)(=O)N1CCOCC1	8450017	VCXLWWYDSFMOAJ-UHFFFAOYSA-N	525.008	3.052	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1N	12474307	PLUZIQWPOKSPLU-QFIPXVFZSA-N	501.568	3.234	0	40	KGAB	
Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccn2C)c1	12480386	SVAZGQYYBYTARH-FIPFOOKPSA-N	514.630	3.186	0	40	KGAB	
COc1ccc(C(=O)OCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1S(=O)(=O)N1CCCC1	12996107	UPSAWELXDQPLMV-SFHVURJKSA-N	500.617	3.393	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	15018600	WHLRSCHFSJUROT-FCKOQQNDSA-N	508.596	3.214	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2ccccc2)cc1	16217284	ITVQRARWLLBBKH-UHFFFAOYSA-N	509.584	3.002	0	40	KGAB	
COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)c1	100337862	WTNXBFYMMWZBQO-RNWIMVQKSA-N	557.607	3.234	0	40	KGAB	
CCn1ncc(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(=O)Nc2ccccc2C)c1C	102656830	BPOUFZVDYHXYGV-YWWWHNSXSA-N	513.623	3.158	0	40	KGAB	
C[C@@H](OC(=O)c1cc(Br)ccc1Cl)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	103109219	XIJXAEMCKVDMIF-CYBMUJFWSA-N	531.812	3.307	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccccc4F)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	103692545	ADONGWNEJQZVEA-YKRPGVLCSA-N	586.521	3.061	0	40	KGAB	
COc1cc(CN(C(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)ccc1OCC(N)=O	109425912	UAJRMDVNSPYDHX-UHFFFAOYSA-N	545.658	3.435	0	40	KGAB	
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1	223220192	AVNBEIZMKFFDBT-NDEPHWFRSA-N	519.617	3.293	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2ccc(F)cc2)cc1OC	224554684	VOOMIRHIPGLJCG-UHFFFAOYSA-N	557.644	3.187	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225226701	UCVBYVZURHSNKA-KRWDZBQOSA-N	550.475	3.317	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225434963	QQHRZTBCIAAVBH-OAQYLSRUSA-N	524.083	3.491	0	40	KGAB	
COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)c1	226085096	AZBHDIMHHJNZDG-UHFFFAOYSA-N	573.693	3.018	0	40	KGAB	
CCCOC(=O)C1=C(O)[C@@H](C(=O)OCC)[C@H]2c3ccccc3[C@H]1C(C(=O)OCC)=C(O)[C@H]2C(=O)OCC	253618229	LJZAQRBSPOFCCV-VJANTYMQSA-N	516.543	3.380	0	40	KGAB	
C[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc(S(C)(=O)=O)cc1	260915013	CFAJWRSQZQYTLB-HOYKHHGWSA-N	514.625	3.065	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4c[nH]c5ccccc45)c(=O)n32)cc1OCC	408932181	BLZFBNDHWQWAAI-HYIDZWCSSA-N	503.580	3.297	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(OC)c(OCC(=O)O)cc4Br)c(=O)n32)cc1OCC	408944428	MKUXOQOJLCSSEM-AWCNIVANSA-N	647.500	3.050	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)Cc2ccccc2)c(C)c1	409052852	ISMUTORJXJBBRB-UHFFFAOYSA-N	501.630	3.089	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(Br)c1OCC(=O)O	409234878	ABVBMUBZUDXQQB-VCHYOVAHSA-N	546.374	3.405	0	40	KGAB	
COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1I	409378034	MTKALZCLZFNLIW-DHDCSXOGSA-N	670.263	3.496	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2F)c1	409378050	MUPYMSUGTRUSGR-VXKWHMMOSA-N	511.458	3.317	0	40	KGAB	
COC(=O)COc1c(Br)cc(Cl)cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O	409402581	WZVIEUAVMQEFRI-NSIKDUERSA-N	527.711	3.127	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCCn3cc(C)ccc3=O)cc2)C[C@](O)(COc2ccc(C)cc2)C1	585280985	UVTNJSFTQPQDGV-JGCGQSQUSA-N	563.695	3.035	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc2ccccc12	656706	PTHMTLUKNQAMJH-UHFFFAOYSA-N	501.630	3.419	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1	885992	DCEJOARFXMDLOR-AHWVRZQESA-N	536.608	3.296	0	40	KGAB	
COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2ccccc2)cc1	6136102	JGLHLIIIQHSQNH-UHFFFAOYSA-N	593.687	3.473	0	40	KGAB	
COc1ccc(N2C(=O)NC(=O)/C(=C(\NCc3cc(OC)c(OC)c(OC)c3)Nc3ccccc3)C2=O)cc1	8757655	UMVKJFBCDOWPFT-BZZOAKBMSA-N	532.553	3.417	0	40	KGAB	
O=C(O)[C@H](Cc1ccccc1)NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2Cc3ccccc3CN2)CC1	8788804	JRBJEDOXHGVGOS-SVBPBHIXSA-N	511.622	3.073	0	40	KGAB	biogenic
O=C(OCc1nnc(-c2cccs2)o1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl	13128370	BNRYGGZDHPBWTB-UHFFFAOYSA-N	504.373	3.483	0	40	KGAB	
Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1	19940935	BMUXBNAAZSAXCI-DEOSSOPVSA-N	501.591	3.387	0	40	KGAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O	70700388	YVCBSDQKMXLUPC-GALPXTFTSA-N	534.572	3.431	0	40	KGAB	biogenic
CCOc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)ccc1O	100336232	WBTISXKLEMDOOP-SMSORMJASA-N	587.633	3.330	0	40	KGAB	
COc1ccccc1-c1nn2c(=O)cc(CN3CCN(S(=O)(=O)c4cc(C)c(C)cc4C)CC3)nc2s1	102350336	QNVITOGTEGFJAT-UHFFFAOYSA-N	539.683	3.258	0	40	KGAB	
Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)S(C)(=O)=O)c1	140356914	KHAAMMPMVZOAIO-IBGZPJMESA-N	531.660	3.304	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC[C@@H]2CCCO2)cc1	222794052	VMOVCIGREPLGNH-XXBNENTESA-N	536.094	3.283	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222929680	QZDDALJXHTWTIE-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223452203	QVXHFPODXBYZHD-KRWDZBQOSA-N	511.591	3.073	0	40	KGAB	
Cc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1	224833792	FPBFWRRBACTOKQ-VWLOTQADSA-N	533.650	3.304	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1OC	225716914	NSFSNHJFAZLCLS-SFHVURJKSA-N	584.533	3.422	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1	226008830	BCIGRDLQMDZJSY-UHFFFAOYSA-N	511.641	3.347	0	40	KGAB	
O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	226047854	KHTTXUSESNDGQO-UHFFFAOYSA-N	555.722	3.384	0	40	KGAB	
CC(=O)N[C@@H]1[C@H](Sc2nnc(COc3cccc(C)c3)n2C2CCCC2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	248031525	QQQQPUYNMIJWOA-IDQMCBRQSA-N	618.709	3.029	0	40	KGAB	
Cc1n[nH]c(C)c1CCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCN(C)CC2)C1	257248907	JFTPDVKSFOYZRJ-RDPSFJRHSA-N	546.510	3.182	0	40	KGAB	
CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CCCN(S(=O)(=O)c3ccccc3F)C2)CC1	257257683	KQRTYZMZRQKQNU-RUZDIDTESA-N	524.058	3.493	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	261008402	TUCHGGKESYFNEV-RTWAWAEBSA-N	503.665	3.410	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)CC1	408590035	ISLJYPAXJSUJIH-GOSISDBHSA-N	508.040	3.107	0	40	KGAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1	408681095	OXRXWICVCUDPPO-UHFFFAOYSA-N	539.582	3.487	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@H]3C(=O)NC(=S)N(c4ccc(C)c(C)c4)C3=O)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409035019	RQCOSONGIVCESI-WPZXWKBASA-N	662.790	3.227	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCCCCCCOc3ccccc3C(=O)N2)cc1	1615162135	ZXZDTEPIWVGBPE-VMPREFPWSA-N	616.715	3.002	0	40	KGAB	
CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1	6878439	CSPANEQVHFADNU-UHFFFAOYSA-N	566.503	3.479	0	40	KGAB	
COc1ccc(OC)c([C@@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)c1	6924610	VFXFFVSYNRXFQQ-QHCPKHFHSA-N	555.632	3.423	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1cccc(OC)c1	8439002	YGUMHMBRZBQAEE-XYOMFLGSSA-N	571.655	3.374	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)CCC(=O)Nc2cc(OC)c(NC(=O)c3ccccc3)cc2OC)CC1	9846848	TZPVALRTULDONW-UHFFFAOYSA-N	511.575	3.477	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1N	12474363	NKZAOIRNVXGLBD-JOCHJYFZSA-N	519.558	3.373	0	40	KGAB	
Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccn2C)c1	12480393	SVAZGQYYBYTARH-QDPGVEIFSA-N	514.630	3.186	0	40	KGAB	
O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1ccccc1OC(F)F	12529004	OIULVXOBOLYKGC-UHFFFAOYSA-N	504.559	3.451	0	40	KGAB	
Cc1ccc(C)c(-n2nnnc2SCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)c1	13165400	ZYJWIMMIMLLPCO-UNOMPAQXSA-N	512.592	3.363	0	40	KGAB	
CN(CC(=O)Nc1ccc(I)cc1)S(=O)(=O)c1ccc(Br)cc1	16188235	BKSBEYLFZJQCDT-UHFFFAOYSA-N	509.163	3.313	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	19941601	NIWYADGCSUAKTA-SANMLTNESA-N	523.597	3.320	0	40	KGAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)Oc2ccc(Cl)cc21	60028185	DLNAUTXPBUKFKE-NRFANRHFSA-N	522.004	3.307	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	107654770	ZOWQKSIOJKDUJV-SXYIDQFDSA-N	610.685	3.155	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	224013667	HXBCXYNSXYEZGL-NRFANRHFSA-N	539.654	3.453	0	40	KGAB	
CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccccc3CN3CCCCC3)c2)CC1	224842660	DTTSBUSEWSWVSV-UHFFFAOYSA-N	505.084	3.192	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225469616	BNUBARKCLVNODI-SIKLNZKXSA-N	519.664	3.192	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225578858	ATDIZTKNTHYDNC-NFBKMPQASA-N	520.671	3.469	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	225756823	YZKTZXBIHRUQCZ-GBXCKJPGSA-N	503.665	3.492	0	40	KGAB	
CN(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1)S(C)(=O)=O	260717094	ICNCMLYUVFJFAY-RUZDIDTESA-N	528.074	3.488	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(OC)c(OC)cc3C(=O)OC)CC2)cc1C	408597091	WHNLNDQGWLXCAJ-UHFFFAOYSA-N	520.604	3.237	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1	408695215	NVYQJPPAUKKLTI-UHFFFAOYSA-N	508.980	3.094	0	40	KGAB	
Cc1ccccc1CSCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	409028163	KRARLAWSDVHPKS-AREMUKBSSA-N	573.762	3.108	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409102656	DWQHGGIGHFAJBG-KMBIYUNPSA-N	535.666	3.438	0	40	KGAB	
COc1cc([C@@H](CC(=O)NC[C@H](c2cc(OC)c(OC)c(OC)c2)N(C)C)c2oc(C)cc(=O)c2O)ccc1O	604405590	RGLHLKJIFMRJLU-WOJBJXKFSA-N	556.612	3.335	0	40	KGAB	biogenic
CC(C)C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN3CCCCC3)cc2)CC(=O)N2CCC[C@H]2C(=O)N1	643565526	IQRIZZWAZBYEIS-GGCFSWKVSA-N	617.791	3.392	0	40	KGAB	
COc1cccc(CCCNC(=O)[C@@H]2CCC(=O)NC3(CCCC3)C(=O)N[C@@H](C(C)C)COc3ccccc3C(=O)N2)c1	643578727	OEVDCWTZWGVIRG-RRPNLBNLSA-N	592.737	3.285	0	40	KGAB	
O=C1C[C@@H](C(=O)NCc2ccc(F)cc2)NC(=O)c2ccccc2OCCCCCCNC(=O)[C@H](Cc2ccccc2)N1	1615161336	UQQAJYOZSRZPHS-NSOVKSMOSA-N	588.680	3.427	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(c2ccccc2)CC1)OCO3	6446585	ZAUSVSBGXYTASR-HHHXNRCGSA-N	539.571	3.342	0	40	KGAB	
COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)cc(OC)c1OC	8684471	DPFNMJVRPSAFHI-UHFFFAOYSA-N	515.573	3.366	0	40	KGAB	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc(N4CCN(C)CC4)o3)c2=O)=N1	8767094	AVZCNRXTIXUPCD-INJUALFYSA-N	541.073	3.185	0	40	KGAB	
CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)CC2)cc1	12935094	DMMIROFPPDSWRQ-UHFFFAOYSA-N	501.624	3.334	0	40	KGAB	
O=c1[nH]c(=O)n(C2CCCCC2)c(O)c1[C@H]1c2ccccc2Oc2[nH]c(=O)n(C3CCCCC3)c(=O)c21	13554346	RLRFJHSOBZXZOT-LJQANCHMSA-N	506.559	3.389	0	40	KGAB	
COc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4OC)CC3)c(=O)[nH]c2c1	20084031	VCZDVAFLIFOETM-XMMPIXPASA-N	503.607	3.198	0	40	KGAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc(OC)cc1	20636968	IEKCPONHVRMGGF-RTWAWAEBSA-N	504.509	3.242	0	40	KGAB	
COc1ccccc1N1C(SCC(=O)Nc2ccc(Br)cc2)=N[C@@H]2CS(=O)(=O)C[C@H]21	32640191	XNGNZRZOJHRAKY-NVXWUHKLSA-N	510.435	3.171	0	40	KGAB	
CCCCN(C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O	38140310	SRBWLZUPZUQFLZ-UHFFFAOYSA-N	541.674	3.499	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H]3c4ccccc4C(=O)N23)cc1OC	70704404	IELHDFYIBCSKNT-DGBBAZJCSA-N	538.604	3.476	0	40	KGAB	biogenic
CCn1cc(C(=O)N2CCN(c3ccccc3)CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1	102920488	VPPKYTQPHYJXRB-UHFFFAOYSA-N	543.093	3.030	0	40	KGAB	
COc1ccc(C(=O)Nc2nnc(SCc3ccccc3F)s2)cc1S(=O)(=O)N1CCOCC1	103020290	ZNNAWUXSYOGBKF-UHFFFAOYSA-N	524.621	3.251	0	40	KGAB	
COCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	215914005	QVBNEXZBQMKAPJ-UHFFFAOYSA-N	552.491	3.396	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223062661	VNSFNCHEBUMRQW-FQEVSTJZSA-N	519.664	3.112	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223392083	SGOCLEFOKBIWSO-FQEVSTJZSA-N	516.447	3.321	0	40	KGAB	
COCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223507045	JJFNOVIYJSBHRB-WJOKGBTCSA-N	625.744	3.018	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223527644	BPEOWHSWFHJFCQ-NRFANRHFSA-N	539.654	3.453	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224660002	LNRPVJJMSKYNBS-OAHLLOKOSA-N	501.983	3.326	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225174503	VBQVDKFVXSZNSK-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225234900	OUTYIWXADWZBQJ-JOCHJYFZSA-N	510.056	3.448	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225668431	XADJNYKEXUWUDH-LJQANCHMSA-N	509.072	3.142	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225672541	ZNACDRRGNBBPTP-KRWDZBQOSA-N	526.055	3.065	0	40	KGAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N([C@H](C(=O)O)C(C)C)C(=O)[C@@H]43)[C@H]12	245228988	KSBZEHSLYUXFIO-ZYXKFQJZSA-N	514.625	3.028	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260887948	CSGVIPRFDKIAET-CVDCTZTESA-N	549.665	3.475	0	40	KGAB	
COc1cccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccccc2)c1	408619238	LGRUAKSDRDRDMW-JOCHJYFZSA-N	523.611	3.438	0	40	KGAB	
Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)cc1	408961903	PGYYNUATPIWJAS-UCQKPKSFSA-N	518.595	3.484	0	40	KGAB	
Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)o1	408962978	WPWQVBKOYKLZMU-HAHDFKILSA-N	530.537	3.321	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)c1ccc(I)cc1	409026881	DBMRLCXLINEPTH-UHFFFAOYSA-N	509.163	3.458	0	40	KGAB	
Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CN(C(=O)COc3cccc(N(C)C)c3)CCO2)ccc1Cl	585284821	JOYFABKONYCUBH-NDEPHWFRSA-N	546.064	3.019	0	40	KGAB	
Cc1csc(CCCNC(=O)[C@@H]2CCC(=O)NC3(CC3)C(=O)N(C)[C@@H](Cc3ccccc3)COc3ccccc3C(=O)N2)n1	643569705	AVGUBYSWZQFERY-AHWVRZQESA-N	617.772	3.190	0	40	KGAB	
CO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)C2(c3ccccc3F)CCCC2)CCCCOC[C@@H](O)[C@H]1O	643586351	SILVDNZPYUORQI-NHMNHLDDSA-N	550.712	3.277	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C(C)=O)c4ccccc43)c(=O)n2[C@@H]1c1ccc(C(C)(C)C)cc1	2059859	LHQPYVLSNMVZNI-QQYUXEJHSA-N	543.645	3.359	0	40	KGAB	
Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C(=O)c4ccco4)CC3)cc12	6322186	WBWDHLWBNOTQIQ-SANMLTNESA-N	541.587	3.459	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)cc1	7061041	RYYXKPXHIZKLJC-IRPSRAIASA-N	602.623	3.329	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1	9327354	IGZLFAABYQISDN-LYRGBEMXSA-N	506.580	3.041	0	40	KGAB	
CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)sc2c1CCN(C)C2	9414056	FYJDTLQRZWHORC-IYBDPMFKSA-N	504.678	3.015	0	40	KGAB	
O=C(COC(=O)c1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1)c1ccc2c(c1)OCCO2	10034825	OCAZKCOAGWXZRD-UHFFFAOYSA-N	518.474	3.308	0	40	KGAB	
COc1ccc(OC)c([C@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	13029857	ZZAPOSPGAHKECN-KDYSTLNUSA-N	521.618	3.256	0	40	KGAB	
CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C2CC2)cc1	13151205	JFDVLNRBVRPWBZ-UHFFFAOYSA-N	505.662	3.432	0	40	KGAB	
CN(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1ccc(Br)cc1	16187656	KNTNXJAWBWSHTE-UHFFFAOYSA-N	520.371	3.437	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)Cc3nnnn3C[C@H]3CCCO3)cc2c1	57608009	RUPRZRKGPJOULW-HSZRJFAPSA-N	504.591	3.303	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c2ccccc2)cc1	60028156	ZXGSUUYBOYSAPX-UHFFFAOYSA-N	567.649	3.428	0	40	KGAB	
CC1=NN(c2ccccc2)C(=O)[C@H]1[C@@]1([C@H]2C(=O)N(c3ccccc3)N=C2N)C(=O)N(c2ccccc2)N=C1C	100998701	JCRCNAFAHUTEED-IRYADYCUSA-N	519.565	3.370	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(c2ccc(S(=O)(=O)NC3=NCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	102704669	IIXDAZYTRDVGGH-UHFFFAOYSA-N	547.680	3.358	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	105501181	FJLWVYXBMYHNPD-YOURIZNBSA-N	585.432	3.215	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1	112246694	UNDAQGCKJVEQRY-UHFFFAOYSA-N	526.567	3.411	0	40	KGAB	
O=C(NCCSCc1ccccc1Cl)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	222394234	CULRZSJJEJFAOB-RUZDIDTESA-N	594.180	3.453	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2	222525759	WXAFJZPHGKPRPG-DEOSSOPVSA-N	555.628	3.097	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(=O)(=O)N(C)C)c1	223119717	ZEHRADZJYRDEEM-QFIPXVFZSA-N	516.708	3.291	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223206393	CDWPFAXRMJUEJJ-QHCPKHFHSA-N	502.681	3.330	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224326220	OWKKZJNFNXREEI-FQEVSTJZSA-N	526.055	3.067	0	40	KGAB	
Cc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccc(F)cc2)cc1	224716721	CFYARXMZKZKBNY-UHFFFAOYSA-N	511.619	3.478	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3cccc(CN4CCOCC4)c3)Oc3ccc(C)cc32)cc1	224740603	OYSMOTXLBRCHMA-NDEPHWFRSA-N	535.666	3.408	0	40	KGAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224759194	RCYBKWGCZBUYHY-NXCFDTQHSA-N	501.627	3.492	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	225004479	NIFQEOOQTRVVCU-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	225190209	JGFHAVMRWADSSH-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@H](SCCOc2cc(C)ccc2C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	253608623	QXPOLRQVWRQQAQ-QWDLEPIUSA-N	540.631	3.314	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCCCO)c1ccccc1)Cc1ccccc1	260722665	RFDDSFFZZCAQGT-MHZLTWQESA-N	558.100	3.370	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2=O)=N1	409150183	AQKIRGUKGZNSND-SPLCHINYSA-N	642.734	3.121	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)Cc3ccc(OC)cc3)n2CC)cc1	409355763	KXORKEQLYNSIIN-UHFFFAOYSA-N	511.604	3.073	0	40	KGAB	
CC(C)[C@H]1NC(=O)CC[C@@H](C(=O)NCC(C)(C)c2ccc(F)cc2)NC(=O)c2ccccc2OC[C@H](C)NC(=O)CCCCNC1=O	643569045	JWIBUIVHLLNBGR-KYXWXVNXSA-N	653.796	3.123	0	40	KGAB	
CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCn3nccc3NS(C)(=O)=O)ccc21	643573171	NSQDERQDQDUOHF-UHFFFAOYSA-N	546.738	3.460	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@@H](C(=O)NCCOc2ccc(Cl)cc2)CC(=O)N2CCC[C@@H]2C1=O	643580467	UMONHZCEDXAJOP-JWQCQUIFSA-N	585.101	3.036	0	40	KGAB	
Cc1cccc(C)c1NC(=O)CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1	2037879489	ZOQHBLJMNZWBCR-GDLZYMKVSA-N	504.631	3.209	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	680302	OFTPVNBOSBJHEK-GJISQHIDSA-N	537.638	3.399	0	40	KGAB	
CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)CC)CCOCC1	4018383	ZOZNTFKDJOVMTQ-COWFKMKXSA-N	708.944	3.094	0	40	KGAB	
COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=S)Nc5ccc(N(C)C)cc5)CO[C@H]34)n2)cc1	5397515	SYRPGQDLSUYKLI-CJRSTVEYSA-N	506.632	3.152	0	40	KGAB	biogenic,in-vitro
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N(Cc3ccco3)C[C@@H]3CCCO3)cc2c1	6196985	ZJPUVGJBHWKAGC-PPJWLVRDSA-N	534.617	3.456	0	40	KGAB	
COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1	6409439	YHFVQGFQRKTVIY-GOSISDBHSA-N	500.602	3.220	0	40	KGAB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CCCC(=N)N)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C	8762532	AJKMRZLROUQYQK-XYPBZERWSA-N	540.705	3.450	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CN(c4ccccc4)S(C)(=O)=O)cc3)CC2)cc1	13632468	GKROUCMEIOXBJK-UHFFFAOYSA-N	527.668	3.108	0	40	KGAB	
CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	15940952	BDKPQLZMYDFULD-UHFFFAOYSA-N	504.996	3.463	0	40	KGAB	
CCn1cc(C(=O)Nc2cc(OC)cc(OC)c2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338252	KOLOKCIOYSDJDQ-UHFFFAOYSA-N	527.647	3.300	0	40	KGAB	
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(C)C)C(=O)O	70698997	YRUZFCZMMJUAFN-LCXINAFSSA-N	516.598	3.004	0	40	KGAB	biogenic
CCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	97951185	LGEZRCIJZUAOPJ-NXLSWJSLSA-N	531.634	3.322	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(N2C(=O)/C(=C/Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3C2=O)c1	97980453	LBBZKJNXUYTUKF-JJIBRWJFSA-N	554.650	3.005	0	40	KGAB	
O=C(N[C@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl)N1CCOCC1	102580614	PXXWQVZHRHBKIO-NSHDSACASA-N	537.638	3.316	0	40	KGAB	
O=C(/C=C/c1ccc2c(c1)OCO2)O[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1	102923240	OEZHDMHYUIUMAN-GMTSLGDESA-N	550.589	3.373	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(I)c1OCC(=O)OC	205798708	PEBRWOSTBYEDET-GZTJUZNOSA-N	588.420	3.291	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223029270	YLUBYXHNADTYLT-NRFANRHFSA-N	531.675	3.256	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N(C)Cc1nc(-c2ccccc2Cl)no1	223292106	YKLQNNSKRGJTPU-UHFFFAOYSA-N	535.022	3.011	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223300612	XQCNUDSLXURDQR-QHCPKHFHSA-N	520.671	3.469	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223484671	WMHVVPSZHNKSHQ-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	223677714	XFTKLSVBTMXZGH-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
CCOc1ccc(-c2noc(CN(C)C(=O)[C@H](CC)Oc3ccc(N(C)S(C)(=O)=O)cc3)n2)cc1	224259745	SFLQEXSRGUSISU-NRFANRHFSA-N	502.593	3.347	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224690046	DFSRRVBPPNRIIH-MRXNPFEDSA-N	511.566	3.346	0	40	KGAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1cc(Cl)ccc1Cl	408657917	QAEBMKJJSGMNQQ-GFCCVEGCSA-N	529.174	3.431	0	40	KGAB	
CC(=O)N1CCN(Cc2ccc(OCCCn3cc(C)ccc3=O)cc2)C[C@](O)(COc2ccccc2)C1	585279897	GVXMANAZTNPYGU-SSEXGKCCSA-N	519.642	3.100	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)CSc2nnc3c(C)cc4cc5c(cc4n23)OCCO5)CC1	877394	QIZQEVCYQRSHCE-UHFFFAOYSA-N	505.600	3.412	0	40	KGAB	
CC[C@H](C(=O)NCCC(C)C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1c(OC)cccc1OC	6821165	CGDQNXUBJJELMR-HXUWFJFHSA-N	512.586	3.471	0	40	KGAB	
COc1ccc(-c2nc(SCC(=O)Nc3ccc(Br)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	11758132	NHRNMXHYPWEBNK-UHFFFAOYSA-N	542.415	3.196	0	40	KGAB	
Cn1cccc1[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21	12480332	CDGIQQXIUWCGPK-FNZWTVRRSA-N	521.021	3.489	0	40	KGAB	
COc1ccc(Br)cc1/C=c1\sc2nc(-c3cc(OC)c(OC)c(OC)c3)nn2c1=O	13757625	NKYKFZBRKZCMPR-YVLHZVERSA-N	504.362	3.163	0	40	KGAB	
C[C@H](NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	22338480	PTZSQFGBMJEGRN-LBPRGKRZSA-N	512.959	3.406	0	40	KGAB	
COc1ccc(CN(C)C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1OC	38757150	WDLHWMSMHVOOQD-UHFFFAOYSA-N	512.584	3.329	0	40	KGAB	
CC[C@H](c1nnnn1CCOC)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O	57641087	UZIADKHIPWWXFQ-JOCHJYFZSA-N	506.563	3.052	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N(Cc4ccc(F)cc4)S(C)(=O)=O)cc3)CC2)cc1	100080540	VUGZZIMAOSBBBZ-UHFFFAOYSA-N	545.658	3.247	0	40	KGAB	
COCCNC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	100094951	XJOKLAAQCQQZPX-HSZRJFAPSA-N	530.002	3.311	0	40	KGAB	
CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(OC)c(OC)c2)c1	103085572	ISQKEBHOKORLEM-HXUWFJFHSA-N	543.623	3.208	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(F)cc1	103904488	UQQWGCCQVIRKMC-GTENMVSRSA-N	534.407	3.359	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cc(C)ccc3C)S(=O)(=O)c3ccccc3)CC2)cc1	113633818	MYUYXCHRFFRIOM-UHFFFAOYSA-N	541.695	3.340	0	40	KGAB	
O=C(CN1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(Br)cc3)cc2C1=O)NCC(=O)OCC(=O)c1ccc(Br)cc1	150411343	BJJVVIMWLVSQLR-UHFFFAOYSA-N	700.292	3.390	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	222613690	SYRKLEJCABMGBT-GOSISDBHSA-N	501.555	3.323	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1	222646990	ORMCGOMGWSWMAE-LJQANCHMSA-N	531.656	3.302	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	222829319	BMIWVBAAGSUYRD-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222865963	DMSWNRCGBQWTNS-XMMPIXPASA-N	503.665	3.410	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223253109	KNAAGZYZGZNOOA-MHZLTWQESA-N	536.698	3.384	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223266418	PQGZFTHYFFHLCH-HXUWFJFHSA-N	515.463	3.160	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223579574	WRIXIERSNWSKGU-JOCHJYFZSA-N	519.664	3.194	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223958953	ZPDXYIZVNYUGTK-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
Cc1c(Cl)cccc1N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O	224336705	CWNQXBIZETXUGM-UHFFFAOYSA-N	558.122	3.174	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224699717	WEDAAKUYGQZFKA-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224720809	IGAHAWFLYNWTJN-GOSISDBHSA-N	594.528	3.462	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225656610	BGLXXXNDHBLDHY-KRWDZBQOSA-N	540.480	3.166	0	40	KGAB	
CC[C@H](O)C[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1OC(=O)C=C[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H](O[C@@H]3C[C@H](OC)[C@H](O)[C@H](C)O3)[C@H](O)[C@](C)(O)CCCC=C[C@@H]3C[C@H](C)CO[C@@]3(O)C[C@@H](O2)[C@H]1C	263603499	NORZLTHXFWGSAT-VAHPWMLWSA-N	901.141	3.160	0	40	KGAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)C1	408713475	ANCPUHGMWRLIFX-XPUAEESYSA-N	501.624	3.093	0	40	KGAB	
COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	408822311	KXKHOSRXEYJMJR-UHFFFAOYSA-N	528.627	3.271	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408826975	LWHZBASMMMQEJB-RJFKIUDMSA-N	550.633	3.057	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(C)ccc3OC)S(C)(=O)=O)cc2)c1	408922325	ZIAOITYUWSZVCC-UHFFFAOYSA-N	563.654	3.226	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(OC)c(OC)c4)c(=O)n32)cc1OCC	408935851	OHYFXIQVDIFHIK-TYBHGIAWSA-N	650.491	3.437	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3OC)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408951676	UVEAJDDGUKMGCD-XQJRBFNUSA-N	545.013	3.096	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Br)c1OCC(=O)OC	409211076	MMBJARVVIFMLAA-RQZCQDPDSA-N	550.337	3.070	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)O)c(Cl)c3Br)C2=O)o1	409401964	UQTNMJUFFCODCC-WZUFQYTHSA-N	543.710	3.047	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)c(C)c3)C2)cc1OCCn1cc(C)cn1	585281157	FKZYUOBFSNRMMR-SSEXGKCCSA-N	536.673	3.370	0	40	KGAB	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cccc(Br)c4)CC3)cc21	720108	YBCDQFUECPOAPX-UHFFFAOYSA-N	561.433	3.458	0	40	KGAB	
O=C(C[C@@H]1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1cccc(F)c1)NCCc1ccccc1	720839	SULKSJCCHCZTKM-HSZRJFAPSA-N	504.587	3.217	0	40	KGAB	
Nc1nc(SCc2nc(-c3ccccc3)oc2CSc2nc(N)c3nc[nH]c3n2)nc2[nH]cnc12	3090747	OYLXUZLGYNOVLO-UHFFFAOYSA-N	503.577	3.423	0	40	KGAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(OCC(=O)O)c4)c(=O)n32)c1	4470180	RYHPEDXHDIYYDB-LMVGNEGFSA-N	555.612	3.346	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	8417079	FPRYYLFGRJZXPA-XYIUKSLHSA-N	616.670	3.308	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2cccs2)nc2c1c(=O)n(C)c(=O)n2C	11758310	LUUKVRTXFCFOQG-UHFFFAOYSA-N	503.993	3.149	0	40	KGAB	
CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)o2)cc1	12248203	JNOQOUFJFAJJFE-UHFFFAOYSA-N	519.605	3.264	0	40	KGAB	
COc1ccc(C)cc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1	12485961	YBQPKNDEAOAIFS-RLWLMLJZSA-N	505.571	3.396	0	40	KGAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)N[C@](CC)(c2ccc(F)cc2)C1=O	13129327	AEWDDUKXOTZUAX-HHHXNRCGSA-N	528.581	3.256	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1	38140476	ZKOCAJIZMYTYLP-UHFFFAOYSA-N	530.628	3.003	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)Cc2ccccc2)c(C)c1	59837848	NZLCATOIFDWQME-UHFFFAOYSA-N	585.748	3.140	0	40	KGAB	
OCCCNC[C@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21	98048134	WHRHOEPAGYTHIO-AWEZNQCLSA-N	550.178	3.337	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3cccs3)n2)cc1OC	100276655	MUJCXVBHVVFWAO-NLFFAJNJSA-N	554.673	3.227	0	40	KGAB	
COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1	100371669	HLZPGQVIABBZPA-UHFFFAOYSA-N	606.362	3.429	0	40	KGAB	
CN(C)S(=O)(=O)c1cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)ccc1Cl	103012071	HRZIGXYXZYLCEE-INIZCTEOSA-N	539.985	3.401	0	40	KGAB	
COc1ccc(OC)c(-n2c(SCC(=O)NC(C)(C)C)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1	103078399	DECQIXPTZWZSMV-UHFFFAOYSA-N	533.676	3.209	0	40	KGAB	
Cn1c(N)c(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(Cl)cc2)CC3)c(=O)n(C)c1=O	103127192	ALRRSGIAISUJSD-SSZFMOIBSA-N	530.968	3.394	0	40	KGAB	
COc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc(I)c1OCC(=O)O	103450948	SONJAMUCKXHRFB-IUXPMGMMSA-N	536.347	3.150	0	40	KGAB	
CCOc1nc2sc3c(c2c(=O)n1CCN1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1)CCCC3	104131243	RLFQREYILJCQFH-UHFFFAOYSA-N	556.685	3.219	0	40	KGAB	
COc1ccccc1OCCNC(=O)CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	108451616	RJSNVKKJUNJSAK-QHCPKHFHSA-N	591.661	3.479	0	40	KGAB	biogenic
Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1	216515932	RHVQLEVQSYWTMR-UHFFFAOYSA-N	537.638	3.272	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3C[C@H](C(=O)OC)Oc4ccccc43)cc2)cc1	222705051	YRUIMCVCGHHGGN-XMMPIXPASA-N	526.567	3.232	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222712877	CDOKKYPLZWGYHV-LBPRGKRZSA-N	508.374	3.201	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223113562	VMGWBHODCCQNIN-ZWKOTPCHSA-N	505.612	3.126	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223795519	GZEFBPCITAFQBZ-INIZCTEOSA-N	528.444	3.216	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223944820	QWRNTSHZNVPTIB-CQSZACIVSA-N	504.411	3.452	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224381588	LFOZLBZWGBMEPF-QHCPKHFHSA-N	549.665	3.475	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(Br)cc2)cc1	224439171	YZFURTUBNMORBF-UHFFFAOYSA-N	652.589	3.169	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224685422	BCYFVLXKDBYTEX-SFHVURJKSA-N	571.481	3.309	0	40	KGAB	
Cc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	224715041	XFADOKGBLJWRAN-SFHVURJKSA-N	524.481	3.465	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	224716308	LSLAZBONMZQVAY-KRWDZBQOSA-N	540.480	3.166	0	40	KGAB	
CCOc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O	224804242	CHUCAZINJWLJHT-UHFFFAOYSA-N	521.592	3.090	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225239657	KTCSRNQXOQUNKN-HXUWFJFHSA-N	510.056	3.448	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1	225380214	SWIHXYIFSWVXSK-UHFFFAOYSA-N	513.450	3.295	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)Cc2ccccc2)cc1	226064657	UYUJHERGZDBYKU-VWLOTQADSA-N	524.595	3.243	0	40	KGAB	
CC[C@@H]1OC(=O)[C@H](C)[C@H](C[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](C[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)CN(C)[C@H](C)[C@H](O)[C@@]1(C)O	252492921	MXPKQMSTINHJFY-LBFYLPICSA-N	745.052	3.228	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260811077	UOUOFPHJMJLPSY-HXUWFJFHSA-N	531.675	3.336	0	40	KGAB	
O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1	408679674	JRGNMCSCYRMTHT-OAQYLSRUSA-N	520.051	3.429	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408934637	CRYOITLLVNCPGN-FUJWGRRUSA-N	505.379	3.429	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	409016395	IDTZHOPDAVEWLB-YJPZCCCKSA-N	565.051	3.451	0	40	KGAB	
CCOC(=O)COc1c(Cl)cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1Br	409064022	BFYQGXBQARRXAQ-UHFFFAOYSA-N	647.957	3.169	0	40	KGAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)NCc1cccc(N2CCCC2=O)c1	643558332	IWPHQFJJHAJQDQ-UHFFFAOYSA-N	532.685	3.433	0	40	KGAB	
Cc1cc(C(=O)N2CCC3(CCCCNC(=O)c4ccccc4OC[C@@H](C)NC3=O)CC2)c2c(C)nn(C)c2n1	643561015	WJQAHPKSUGDHGQ-HXUWFJFHSA-N	546.672	3.305	0	40	KGAB	
CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCc2cnc([C@@H]3CCCN3S(C)(=O)=O)cn2)Cc2ccccc21	643561344	GGGOQGWUBAEQKM-LJAQVGFWSA-N	584.787	3.249	0	40	KGAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(F)cc2)CCC(=O)N(Cc2ccccc2)CC(=O)N(C)CC(=O)N1	643572334	UYOCBGRMJLRNLK-NYDCQLBNSA-N	703.812	3.310	0	40	KGAB	
COC(C)(C)[C@H](CC[C@]1(C)[C@H](O)[C@H](O)C[C@]2(C)/C(=C3\CC[C@@H]4O[C@H](C(C)(C)O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@@H]5NC(C)=O)CC[C@]4(C)C3)CC[C@H]21)OC(C)=O	1772591681	LDFQAHKOQAMTNF-KIBUISGCSA-N	767.998	3.445	0	40	KGAB	
CC(=O)N(C[C@H](C)C(=O)O)c1c(I)cc(I)c(N)c1I	3830931	GSVQIUGOUKJHRC-YFKPBYRVSA-N	613.959	3.156	0	40	KGAB	biogenic,world
CC1=CC(C)(C)N(C(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)c2ccc(OC(=O)CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc21	4181417	NRVFSIPBLSKDGU-KAOXLYBCSA-N	575.662	3.471	0	40	KGAB	
CC(C)(C)NC(=O)[C@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2	6074777	UMSYEAGUKDRYJW-QFIPXVFZSA-N	548.625	3.380	0	40	KGAB	
COc1ccc(OC)c([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)c1	6924611	NEVVVTMZNDRXQM-QHCPKHFHSA-N	537.642	3.284	0	40	KGAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(OC)cc2)C(=O)Cn2nnc3ccccc32)cc1	6973489	NPKQLEQKUVKCKH-IRPSRAIASA-N	571.634	3.292	0	40	KGAB	
CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(OC)c(OC)c2)cc1Cl	11615669	XWAZALBCEDEOBV-UHFFFAOYSA-N	509.950	3.412	0	40	KGAB	
COc1ccc(OC)c(CN2CCN(C(=O)c3cccc(S(=O)(=O)Nc4ccccc4OC)c3)CC2)c1	12526134	RDWLDHUJCSIPAJ-UHFFFAOYSA-N	525.627	3.471	0	40	KGAB	
Cc1cccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c12	19826401	GYDQNLQTYGCGQM-RDGATRHJSA-N	503.582	3.053	0	40	KGAB	
CC[C@@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCc3ccccc3OC)C(=O)N12	20642871	ZLWIBXBVCCFCBO-UTKZUKDTSA-N	521.643	3.398	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59851976	FFUOZXBPISINGZ-UHFFFAOYSA-N	549.715	3.121	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1	59923255	ZQKTUYDVRSOMNP-UHFFFAOYSA-N	539.676	3.063	0	40	KGAB	
CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(NC(=O)c3cccnc3)C2=S)cc1	98005120	XZQXQJUSLXUQKD-NRFANRHFSA-N	535.557	3.073	0	40	KGAB	
COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	100335788	WNYMPBKHHIQXGF-RNWIMVQKSA-N	587.633	3.305	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1	100337342	KYTONQCARNJJMK-RBISFHTESA-N	571.590	3.016	0	40	KGAB	
C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	150390755	CSCSLJZQQUOOSX-IBGZPJMESA-N	634.132	3.296	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)c2ccccc2O1	222644390	RONOSVDPLYAHJN-MHECFPHRSA-N	510.568	3.072	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223029528	TZNCKBJSGWXXRV-HXUWFJFHSA-N	506.644	3.081	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](Cc2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223115835	GQTAWLNAVKUGJQ-SANMLTNESA-N	558.100	3.496	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	224530488	GHHNIDWQMQIZBS-QFIPXVFZSA-N	503.665	3.431	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224841023	SCKKMAHUOZTAGB-QGZVFWFLSA-N	506.024	3.208	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225632992	RFMCPDLMDDOQTC-VWLOTQADSA-N	543.089	3.339	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	226012800	OXAFVEASTBNLNB-UHFFFAOYSA-N	577.681	3.105	0	40	KGAB	
CCCCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)c4ccc(OC(C)=O)cc4)N4N=CC=C[C@H]4[C@@H]3C2=O)cc1	253487661	NRTHGKVIDOLOJW-QORCZRPOSA-N	529.549	3.166	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1	408588125	CLCFYEXFMLCTNA-LJQANCHMSA-N	528.439	3.169	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	408630398	TXHJTBFJBHUMSP-UHFFFAOYSA-N	604.634	3.359	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408990966	XGCXHIMVDAABEX-FAAWKKKDSA-N	600.649	3.416	0	40	KGAB	
CCOC(=O)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCCOC)=C(C)N=3)cc1	409012980	JNJJQFMSVRFXJO-ASSGYOTOSA-N	564.660	3.389	0	40	KGAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccccc1OC(C)C	409020034	YRZPVLLQTAENLE-MKWGYRPRSA-N	552.649	3.229	0	40	KGAB	
COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccc(OC)cc2)cc1	409062468	VGPJEYMDARRLQQ-WSBKAMHLSA-O	509.380	3.482	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1OC	409152248	DSWDXQKPUDASAJ-KEBLUXQBSA-N	605.713	3.207	0	40	KGAB	
COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1OC	409197302	AYAQPOKCOUDPKA-BKUYFWCQSA-N	667.478	3.363	0	40	KGAB	
O=C(CCCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC/C=C/c1cn([C@@H]2C[C@@H](O)[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)nc1O	1529045335	YDSFDHLHDZNOHJ-HCOPTEISSA-N	994.686	3.040	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1	941747	SYHZDMFRELYPHI-HSZRJFAPSA-N	500.507	3.253	0	40	KGAB	
CCN(C(=O)COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1cccc2ccccc12	3252327	WOFOEIJSOFAFLU-UHFFFAOYSA-N	502.614	3.061	0	40	KGAB	
CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc5c(c4)OCCO5)cc3C2=O)cc1	3334330	QUOFKPKFDGJHBI-UHFFFAOYSA-N	502.479	3.453	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1	6130426	XXUPYJNCCSPELT-IBGZPJMESA-N	564.620	3.478	0	40	KGAB	
CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccc(OC)cc1	6511836	IDUBKVZFOZDSKI-XMMPIXPASA-N	525.654	3.077	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(Cl)cc2)CC1	9382799	WAGCJZONFINTLN-UHFFFAOYSA-N	503.028	3.243	0	40	KGAB	
CCOc1ccc(-n2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nnc2-c2cccc(C)c2)cc1	12532921	QRLNAQAIDYRKIK-HXUWFJFHSA-N	500.646	3.379	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cccc(C)c3)S(=O)(=O)c3ccccc3)CC2)cc1	13669737	AUOQTSIYWSIQLT-UHFFFAOYSA-N	527.668	3.032	0	40	KGAB	
CCCCCCOc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1	16028219	SAIBZJRVPYUMMD-LFEPYJTBSA-N	524.563	3.108	0	40	KGAB	
COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1	20394021	XRZZWZKUDQZION-UHFFFAOYSA-N	513.641	3.455	0	40	KGAB	
COc1ccc(N(CC(=O)NCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	59834922	OBGCWNRZHVFGHU-UHFFFAOYSA-N	530.599	3.241	0	40	KGAB	
CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H](C[C@H]23)[C@@H]14)[C@H]5[C@H]6OC(=O)c1ccccc1	70688065	NDYOWPIMXBSPHT-NZHJJDCUSA-N	525.686	3.396	0	40	KGAB	biogenic
O=C(COC(=O)C[C@@H]1Sc2ccccc2NC1=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	103128066	FGAQBSXDTMYBJD-FQEVSTJZSA-N	538.047	3.499	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222850703	PUOHFNDOTWEPGU-HXUWFJFHSA-N	615.705	3.088	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223432668	KRVYELBPDHTZPE-FQEVSTJZSA-N	515.554	3.033	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223498306	SBJHWCDHYJSQFR-KRWDZBQOSA-N	511.591	3.073	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223973260	FGZQETXCPBJBKI-NRFANRHFSA-N	539.654	3.453	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	224002761	JMRGODQDUOHCIY-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224310795	TWURIIOGDZZZDU-DEOSSOPVSA-N	537.613	3.137	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224616510	SPPNHWCFVXXKGS-RUZDIDTESA-N	515.676	3.370	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224926581	LKODOOROXNHARN-QHCPKHFHSA-N	507.628	3.180	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224953844	RRDUGEUWIBSINB-HSZRJFAPSA-N	517.692	3.392	0	40	KGAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NC[C@@H]1COc2ccccc2O1	225248109	DMHQUWDNCGBQIN-LJQANCHMSA-N	564.401	3.443	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	225391500	UBARCSMOAMWMOL-LEWJYISDSA-N	503.665	3.410	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225551106	NNDITBHNLXIRFV-KRWDZBQOSA-N	506.024	3.207	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)C2)cc1OC	408557780	HTNWQBLHBVCTEE-SFHVURJKSA-N	508.040	3.107	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(C)c(Br)cc2C)cc1	408643704	CBNDBJAOWNKFRX-UHFFFAOYSA-N	511.394	3.370	0	40	KGAB	
Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)cc1Cl	408654688	KWNVWYAFMUJXCD-AWEZNQCLSA-N	508.756	3.086	0	40	KGAB	
COc1ccc(CN2CCOC[C@](O)(COc3ccc(F)c(F)c3)C2)cc1OCCCn1ccnc1	585281404	IZIQKQVRWPLAAX-SANMLTNESA-N	503.546	3.281	0	40	KGAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CCC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)cc1OC	643569199	MRFKRRAIJADHTO-VMPREFPWSA-N	644.769	3.300	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccco3)n2)cc1	7060957	YQKNXSURVNFSOB-GBXCKJPGSA-N	536.614	3.069	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)N[C@@](CC)(c2ccccc2)C1=O	12877260	QWCRVGDQYFCGQM-SANMLTNESA-N	528.631	3.056	0	40	KGAB	
Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)c1	20456119	OAYUFZPVYZQZGE-SFHVURJKSA-N	502.618	3.292	0	40	KGAB	
CCOc1ccc(C(=O)[C@H](C[C@@H](C(=O)c2ccc(OCC)cc2)N2CCOCC2)N2CCOCC2)cc1	26532553	PTWYCHNXPHPIHB-SVBPBHIXSA-N	510.631	3.341	0	40	KGAB	
CC[C@@H](C(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC)N(c1cccc(Cl)c1)S(C)(=O)=O	30835546	BIEIPRLYLRZOMY-IBGZPJMESA-N	518.057	3.219	0	40	KGAB	
CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2cc(OC)c(OC)cc2s1	60210110	IWKFFPGCRVPHPR-UHFFFAOYSA-N	562.714	3.323	0	40	KGAB	
C[C@@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O	137880241	MEWJCEWIFZELKA-RDWHIKKYSA-N	570.554	3.132	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	222480957	NIIXBQOHFFKURG-GBXCKJPGSA-N	503.665	3.346	0	40	KGAB	
COCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223297747	XJXVGTSHSQEMQF-MUUNZHRXSA-N	537.682	3.371	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1	223520879	KIOMMOGTXXAOFC-JGCGQSQUSA-N	622.788	3.145	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224432891	SRBGBZNOAPELHY-SFHVURJKSA-N	554.507	3.413	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224471135	LANUAZIYJDTLNM-IBGZPJMESA-N	526.442	3.472	0	40	KGAB	
CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)n2)cc1	224511224	PIYTYHJLOATIGT-UHFFFAOYSA-N	500.562	3.060	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	224888078	FYVNQQSVGJKXIP-XMMPIXPASA-N	503.665	3.349	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2	224970048	ZGAMLBUFRHRXIP-NRFANRHFSA-N	573.712	3.489	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225757604	BZZYXHATPSSKTO-NTKDMRAZSA-N	519.664	3.192	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	408626697	VXEGYPZQASXEJI-AWEZNQCLSA-N	505.946	3.383	0	40	KGAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2	408829351	FOHQKEFHSRSHCJ-HZHYMEEXSA-N	550.633	3.139	0	40	KGAB	
CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OC	409205361	PXSCJRGIKVHJBS-XKZIYDEJSA-N	510.568	3.258	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21	409385640	BQLXSIQASOJMBX-ULWNEYHBSA-N	593.105	3.037	0	40	KGAB	
CCCNC(=O)[C@@H]1CCC(=O)N[C@@H](CC(C)C)C(=O)N(C)CCCCCCOc2ccccc2C(=O)N1	1615158216	LAAVRWJTGVBZFD-GOTSBHOMSA-N	516.683	3.034	0	40	KGAB	
CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cc3c(C)nc4ccccn34)CCO2)C1=O	1848441802	NKADLVREQZGMTH-GDLZYMKVSA-N	504.631	3.437	0	40	KGAB	
O=C(CN1CCO[C@]2(CC=CCc3ccccc3OCCNC2=O)C1)Nc1cccc(C(F)(F)F)c1	2037884938	KCWQICBZTRMGNH-RUZDIDTESA-N	503.521	3.413	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	1336755	WEZWNZYCUSJQGA-VWLOTQADSA-N	536.564	3.345	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(Cl)cc1	2063930	GOGSCQZGRREEMW-SADKCHQCSA-N	507.999	3.188	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	2287476	HHRWEAHRRYFBRN-VLOXRPPESA-N	512.609	3.184	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(OC)c(OC)c2)cc1	6074833	ALFHSXHWZUBETI-NRFANRHFSA-N	541.630	3.153	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1	6136605	YOBJXZVNJRCABX-NRFANRHFSA-N	508.604	3.065	0	40	KGAB	
CCOc1ccccc1NC(=O)CSc1nc(N)c(NC(=O)c2ccc(Br)o2)c(=O)[nH]1	9518241	JXYYIHHUWISUAP-UHFFFAOYSA-N	508.354	3.089	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1	13138097	SDMQDRHFCHLVED-UHFFFAOYSA-N	519.583	3.216	0	40	KGAB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(S(C)(=O)=O)ccc4n3C)cc2)C1	17244434	FUJOYDXQXXVYNI-AGNUNMGFSA-N	521.686	3.051	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(Cc2ccc(Cl)cc2)CC1	20083238	HASXLOBNRSNNBP-RUZDIDTESA-N	522.053	3.338	0	40	KGAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1)N1CCCCCC1	20098162	TVZHTRZTTMOBPX-UHFFFAOYSA-N	512.097	3.411	0	40	KGAB	
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](CCC(=O)O)C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	70673271	UBTSXEPZDNSQIV-YDYXRGQPSA-N	613.752	3.261	0	40	KGAB	
CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N(C)CC(=O)Nc1ccccc1Br	72139750	TTXXGAGIGDNZDT-IBGZPJMESA-N	528.494	3.255	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1OC	100335736	QRBDQJVUJNRGAM-PBBNMVCDSA-N	573.606	3.247	0	40	KGAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1	103001316	ATQIKEOBTLIUHI-VWLOTQADSA-N	594.086	3.254	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(I)c1O	205815672	XHSXOKGEZHLLTC-XNTDXEJSSA-N	516.357	3.444	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	215978257	YGOSGJZJKUGSMW-UHFFFAOYSA-N	593.655	3.126	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222473903	IGUZLYGYMFOADA-XMMPIXPASA-N	572.083	3.263	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222882026	CVIRVICACCUFCV-HSZRJFAPSA-N	547.674	3.302	0	40	KGAB	
CCOCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223008007	WTOKHVZDEUBJOQ-WJOKGBTCSA-N	623.772	3.269	0	40	KGAB	
O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)c1	223159612	KFSMKPFAPRFPBG-XZOQPEGZSA-N	522.583	3.043	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224728366	QOXLZLFUWZHSTI-KRWDZBQOSA-N	562.486	3.460	0	40	KGAB	
COc1cccc(OCCNC(=O)c2ccc(CN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)c1	224818189	ZPJNAWQSYWLIME-UHFFFAOYSA-N	512.584	3.241	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224868716	IJCSDEKAKYUQRF-GOSISDBHSA-N	521.611	3.044	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	225486204	BTZDHGVRGAINHT-UHFFFAOYSA-N	523.652	3.430	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1Cl	226067276	WIEGFVLHDLYYNB-UHFFFAOYSA-N	515.028	3.434	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(I)c1OCc1ccccc1	408590790	HXDNFORUSDAKGN-CXUHLZMHSA-N	522.295	3.246	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)cc1	408660769	VGFFCMDBYZJHSO-QHCPKHFHSA-N	543.576	3.057	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccc(F)cc1	408768003	BDFZSLOFEVXURM-OLROSQPISA-N	517.376	3.406	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccc(C)c(OC)c4)c(=O)n32)cc1OCC	408947655	QQHGSELEFADQSZ-JDQXFBDKSA-N	508.596	3.133	0	40	KGAB	
CCOC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1I	409012175	JIRFGDYHLCSYSX-LICLKQGHSA-N	524.286	3.465	0	40	KGAB	
COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)c2nnn(-c3cccc(OC)c3)c2C)Cc2ccccc21	643557992	DKZVAUUXTGNBID-UHFFFAOYSA-N	576.698	3.091	0	40	KGAB	
COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)CCOc2cccc(F)c2)Cc2ccccc21	643565221	DUOHYDWAFVJRFC-UHFFFAOYSA-N	527.637	3.488	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)C2(CC=CC[C@@H]3COCC[C@@H]3NC1=O)CCN(CC(=O)N1CCc3ccccc31)CC2	1615125217	DQSSIBDLXZWCJE-ZNZIZOMTSA-N	536.717	3.060	0	40	KGAB	
COC(=O)Cn1cnc(S(=O)(=O)N2CCO[C@H](c3cccc(Nc4ncc(Cc5ccccc5)s4)n3)C2)c1	2037836050	OATAKBDWCYRABC-NRFANRHFSA-N	554.654	3.004	0	40	KGAB	
COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)c1	635625	QZROVZLBHCDQON-ZFWDJNJRSA-N	550.633	3.377	0	40	KGAB	
O=C(COC(=O)Cc1coc2ccc3ccccc3c12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	3444258	XGNIBEPKZOQXSV-UHFFFAOYSA-N	508.552	3.331	0	40	KGAB	
NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)C1CCCCC1	4277855	SPBZVGVLBYKIEH-ZEQRLZLVSA-N	511.667	3.252	0	40	KGAB	biogenic,in-vitro
COc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1OC	6134118	KOFYHWNMYSDYDF-OAQYLSRUSA-N	517.652	3.130	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4F)CC3)cc2c1	6134192	NRWXEXOXWSGLAL-QFQXNSOFSA-N	533.608	3.143	0	40	KGAB	
O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1	13541436	ZGGQPJGOFVZUNC-CQAGSAPUSA-N	509.896	3.492	0	40	KGAB	
COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(F)c(F)c3)[nH]c2=O)cc1Cl	20861013	WIAZCHLGPBVCJU-UHFFFAOYSA-N	501.920	3.274	0	40	KGAB	
O=C1C[C@H](N2CCN(Cc3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(I)cc1	100095702	YHNCVVVYWKOJFY-IBGZPJMESA-N	509.775	3.394	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)cc1	100272853	UVSHBXBKIVPSIW-NFBKMPQASA-N	537.642	3.133	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N(CC(=O)OC)c3ccc(OC)cc3)o2)cc1	100391546	ATXKQZCUUPSETF-UHFFFAOYSA-N	548.643	3.074	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2cc(C)ccc21	100876083	NFOSQVWLTKBGHG-IZHYLOQSSA-N	501.630	3.346	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(OC)ccc21	100877004	JOFNYNKJIUWBME-IZHYLOQSSA-N	517.629	3.190	0	40	KGAB	
CC(C)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(O)cc5)[C@H]34)[C@@H]2C1=O	100922249	SUIFMNJKJSAKKB-YTIFWPGCSA-N	514.625	3.115	0	40	KGAB	
CN(C(=O)CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl)[C@H]1CCS(=O)(=O)C1	103132785	LLQNIDDRSZTVMP-INIZCTEOSA-N	531.063	3.056	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	105511992	NWOUNWFRNATFKX-JCAJYURWSA-N	590.439	3.426	0	40	KGAB	
O=C(O)COc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Br	110053224	MRUZFELQAGWDET-AUWJEWJLSA-N	510.163	3.445	0	40	KGAB	
COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1[C@@H]([C@H](C)O)[C@H]6C(C)=O)c23)c54	137646227	XOLHPTZQLUNXFP-BNGAFQBXSA-N	546.528	3.492	0	40	KGAB	
Cn1c([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccccc2Cl)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)nc2ccccc21	150387326	XHZMYEWKVFUZRV-RBTNQOKQSA-N	636.130	3.437	0	40	KGAB	
CC(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccccc4F)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170621373	ADONGWNEJQZVEA-OOLDPQGUSA-N	586.521	3.061	0	40	KGAB	
COc1ccc(Oc2coc3cc(O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)ccc3c2=O)cc1	170621384	MRKBUKQVEVNIGL-HRLYRCPASA-N	614.556	3.056	0	40	KGAB	
COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223436346	AOYPRVYUWWCCDB-FQEVSTJZSA-N	504.605	3.431	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223747628	LOKPTOAHBYYMDW-HHHXNRCGSA-N	583.707	3.255	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225020122	BNHWWBOGJGJHOI-QGZVFWFLSA-N	529.581	3.424	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225570543	JEDJAHXYSIHODP-KRWDZBQOSA-N	506.024	3.207	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225672408	QFULJGZIOLMDOX-SFHVURJKSA-N	510.056	3.365	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260782378	KVPMQYDWEVYASL-HXUWFJFHSA-N	501.649	3.246	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260813662	SVMSZRHIBLTMPG-HXUWFJFHSA-N	559.685	3.446	0	40	KGAB	
COC(=O)c1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc(OC)cc3)C(C)C)n2C)cc1	408596751	VNOXXXXVWCOKPO-OAQYLSRUSA-N	511.604	3.468	0	40	KGAB	
CCOc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccccc2)cc1	409028758	RNYGWKWSSWUTLD-UHFFFAOYSA-N	537.638	3.354	0	40	KGAB	
CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(N)=O)C2=O)ccc1Cl	409156473	FXOYNAMXGICEBZ-VXLYETTFSA-N	531.974	3.446	0	40	KGAB	
CS(=O)(=O)CC[C@H](C(=O)OCC(=O)c1ccccc1Cl)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O	409179327	LXKWDACKDYVGRL-QGZVFWFLSA-N	532.785	3.472	0	40	KGAB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1Br	409272301	GBCFDPYJJWPBKV-LICLKQGHSA-N	511.394	3.296	0	40	KGAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	409409569	IDUGPMNKSDIPQD-UHFFFAOYSA-N	511.600	3.047	0	40	KGAB	
Cc1nc([C@@H]2CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)C2)no1	643558428	LDWJKNNFHCFZBD-HSZRJFAPSA-N	509.651	3.088	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(Br)cc1	680352	VPZXHCBNLYPIOC-MJLBXUHQSA-N	516.417	3.220	0	40	KGAB	
Cc1cc(C(=O)COC(=O)CNC2=NS(=O)(=O)c3ccccc32)c(C)n1CCc1ccc(Cl)cc1	2651445	JRYPYKYTQYXOJU-UHFFFAOYSA-N	514.003	3.466	0	40	KGAB	aggregator
CC(=O)N1N=C(c2ccc(-c3ccccc3)cc2)[C@H](c2ccccc2)n2c1nc1c2c(=O)n(C)c(=O)n1C	8914078	WIHTVHXADSLDPA-DEOSSOPVSA-N	504.550	3.461	0	40	KGAB	
O=C(Nc1cccc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1)c1ccc(N2C(=O)CCC2=O)cc1	9368846	WOWNLQLOAJUZRW-UHFFFAOYSA-N	510.506	3.498	0	40	KGAB	
COc1ccc(CCNC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3c(C)c(C)sc32)cc1OC	9599047	ASROLUKDCWXOLC-UHFFFAOYSA-N	521.639	3.460	0	40	KGAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccccc1OC	19817985	ALYUFAWNJOSZCR-NHCUHLMSSA-N	504.509	3.242	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)cc2c1	20080029	CYLDPZHMXJPYPN-YIXXDRMTSA-N	529.645	3.231	0	40	KGAB	
CCOC(=O)N1CCN(c2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CC(C)(C)OC4)CC1	20461606	LCCBZSPSAHPACA-UHFFFAOYSA-N	512.636	3.206	0	40	KGAB	
Cc1ccc(OCCOC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1C	22822242	YDPDBKHPSKNDGD-VWLOTQADSA-N	531.653	3.127	0	40	KGAB	
COc1cccc(CN2CCN([C@@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)c1	22870165	XVWATLRQLRHRPS-LSYYVWMOSA-N	543.672	3.226	0	40	KGAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)N(Cc3nnc(-c4ccc(Cl)cc4)o3)C3CC3)c2)CC1	24773116	CVCWDIOQMJGZNH-UHFFFAOYSA-N	516.023	3.131	0	40	KGAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(c3nc(CN4CCOCC4)nc4sc(C)c(C)c34)CC2)c1	25746940	XOKCGINQNSELOX-UHFFFAOYSA-N	515.705	3.268	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1C(=O)NC(C)C	26112336	MSLXOYRVLCRSLY-UHFFFAOYSA-N	509.650	3.199	0	40	KGAB	
CCOc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)N[C@@H](C)C(=O)O)S3)[C@H](c3ccc(OC)cc3)C2)cc1	35072816	PZFSBMMIQDVLPQ-RXYZOABWSA-N	524.599	3.222	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59851881	FESFXRIHSYQZFY-UHFFFAOYSA-N	569.705	3.308	0	40	KGAB	
CCn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338264	SMCGOTZJOCISIT-UHFFFAOYSA-N	525.631	3.054	0	40	KGAB	
C=C(c1ccc(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C	77273194	VINSDXGLDYSZBG-SLIMJBHWSA-N	524.610	3.455	0	40	KGAB	in-vitro
NS(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)c1	97979448	MBXMKUZBKVVRHE-BUHFOSPRSA-N	570.583	3.488	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	100305718	QJYBLMXVHDXOOP-MTIYOZEWSA-N	543.601	3.323	0	40	KGAB	
C[C@@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)Nc2ccc(Br)cc2F)c1	102434994	FUTRYIZNNHSIJZ-CQSZACIVSA-N	537.411	3.500	0	40	KGAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	102778561	PVRMXGGOSMBSPC-DEOSSOPVSA-N	554.024	3.207	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1	103093498	OMFXEUHVWVQULP-UHFFFAOYSA-N	578.134	3.015	0	40	KGAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	216270017	AVHRTLKZHPXWOK-OAHLLOKOSA-N	509.009	3.329	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	222516857	CAKCEVDVBWCBHV-NZQKXSOJSA-N	503.665	3.492	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223266709	DEEBEFONGRLYKA-LJQANCHMSA-N	544.457	3.084	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223795464	GZEFBPCITAFQBZ-MRXNPFEDSA-N	528.444	3.216	0	40	KGAB	
COc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1	224194837	LMNNACOXRIJMLL-UHFFFAOYSA-N	501.580	3.456	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224344777	BAFUWWIRWDLNMT-FQEVSTJZSA-N	506.024	3.208	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224663955	WIENREMMYXPXQU-FQEVSTJZSA-N	529.659	3.090	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224719321	SEMIWBNKEKOFHS-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	225391728	UFXIJMGDDNKJSU-LEWJYISDSA-N	503.665	3.410	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225451530	OTJHFFCYUWZCAF-AWEZNQCLSA-N	561.296	3.141	0	40	KGAB	
Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CC(=O)O)Cc1ccc(OC(C)C)cc1	257245351	IPCGITHKTRZLEE-UHFFFAOYSA-N	527.622	3.356	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	260944326	JCUQNZDEMACCRK-MSOLQXFVSA-N	510.056	3.447	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1)c1ccc2c(c1)OCCO2	408702099	CAMKAKRLWNDGLF-UHFFFAOYSA-N	545.639	3.362	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCC(=O)O)c(Br)c4)c(=O)n32)cc1OCC	408937507	QWZVGCHXRMZHHS-ZYDFGXJWSA-N	617.474	3.041	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409038218	OVKGSYVITZDYNY-FOOGSPQISA-N	589.670	3.241	0	40	KGAB	
CC(=O)N1CCN(Cc2cccc(OCCCn3ccnc3C)c2)C[C@](O)(COc2ccc(C)cc2)C1	585273775	UMYNYSSZHVEETC-GDLZYMKVSA-N	506.647	3.443	0	40	KGAB	
CCc1nccn1CCCOc1ccc(CN2CCN(C(=O)COC)C[C@](O)(COc3cc(F)cc(F)c3)C2)cc1OC	585275089	WDGIVJNAMIJAAD-HKBQPEDESA-N	602.679	3.302	0	40	KGAB	
CC(C)CCO[C@@H]1CN(C(=O)c2ccccc2F)CCN(Cc2cscn2)CCCCOC[C@@H](O)[C@H]1O	643913126	GRMAVBKZWHVUIT-TWJOJJKGSA-N	537.698	3.190	0	40	KGAB	
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@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C	1570007659	TYLVGQKNNUHXIP-OGEHAPFJSA-N	811.881	3.165	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)o1	888605	WKASRFZEONSXFD-WXVAWEFUSA-N	576.585	3.175	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)cc1	888752	NNZQTRCWQVOCRV-FIPFOOKPSA-N	588.621	3.091	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1O	906238	KRGIRPFKOXDZDD-IDISGSTGSA-N	521.618	3.343	0	40	KGAB	
CCOC(=O)N1CCN(c2c(Cl)cccc2NS(=O)(=O)c2ccc([C@H]3CNC(=O)C3)cc2)CC1	12413569	GMBAQKTZFOYSAJ-QGZVFWFLSA-N	507.012	3.023	0	40	KGAB	
C[C@@H](NC(=S)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)c1ccccc1	19940540	PFIHLKFUYKMXAU-HXUWFJFHSA-N	522.671	3.459	0	40	KGAB	
CCOc1ccccc1[C@@H](C(=O)NC(C)(C)CC)N(CCN1CCOCC1)C(=O)Cn1nnc2ccccc21	20109309	UEQOCPXGRYUQRZ-MHZLTWQESA-N	536.677	3.037	0	40	KGAB	
O=C(NCCCN1CCCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	30867892	CBGATHOVPRCHSW-UHFFFAOYSA-N	500.503	3.373	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	32189099	ABLFNUXKRXJKBS-ZDGAQAAHSA-N	517.607	3.307	0	40	KGAB	
COc1ccc(CN(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	100380390	FERAQSIAASNCBE-UHFFFAOYSA-N	543.667	3.309	0	40	KGAB	
COc1ccccc1CN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1	102887205	DOKWJWGXPWPSHP-UHFFFAOYSA-N	573.606	3.405	0	40	KGAB	
O=C(/C=C/c1ccc2c(c1)OCO2)O[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1	102923244	OEZHDMHYUIUMAN-GYBKLEMWSA-N	550.589	3.373	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222877588	AQNJSEIUZMYNCZ-SFHVURJKSA-N	507.628	3.322	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222963619	DCCVZUSAKNHCFD-MRXNPFEDSA-N	528.444	3.216	0	40	KGAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223004630	LEQKCVYOJOTZBY-PMERELPUSA-N	593.746	3.499	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223292900	XPYQARYHIVHLMP-OAQYLSRUSA-N	503.665	3.492	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223564468	YUYMGSOCTZMZHX-KRWDZBQOSA-N	510.454	3.077	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(OC)c2)c2ccccc2OC)cc1	223822520	CETZIAVZARHWQH-UHFFFAOYSA-N	500.573	3.103	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	225374171	ROLVSWCLMOUQNY-QHCPKHFHSA-N	503.665	3.412	0	40	KGAB	
CCN(CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1cc(C)ccc1C	225931760	GTHQCBRESGTMHH-VWLOTQADSA-N	521.639	3.425	0	40	KGAB	
CN(CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1)S(=O)(=O)c1cc(Cl)ccc1Cl	226035919	XSVCHDJRBPPYTM-UHFFFAOYSA-N	500.433	3.308	0	40	KGAB	
CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2C2=NC(=O)[C@H](CC(=O)N[C@H](C)C(=O)O)S2)cc1	252445435	AIHVMDXDZWLVQM-YDFBLROQSA-N	508.600	3.386	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	260975855	NIIXBQOHFFKURG-YKSBVNFPSA-N	503.665	3.346	0	40	KGAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	408625460	VGNLZYPDLQBQAB-UHFFFAOYSA-N	541.626	3.304	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)CC1	408636086	LBJTVBXLXKMJJN-UHFFFAOYSA-N	516.403	3.474	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)OCC)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408868115	MMBGYUZDNSZXTH-DLBLZJNESA-N	551.621	3.014	0	40	KGAB	
CCOC(=O)COc1cc(Br)c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	409042882	LENKDQRVBCLDMK-WUNJWKFZSA-N	747.617	3.462	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(I)c1OCC(=O)O	409251031	SRPCOSQDYXCYAW-VCHYOVAHSA-N	593.374	3.247	0	40	KGAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)c(F)c3)C2)ccc1OCCn1cc(C)cn1	585285019	BOOFLVHYKGFMHE-UIOOFZCWSA-N	520.001	3.448	0	40	KGAB	
COc1cc([C@H](CC(=O)NC[C@H](c2cc(OC)c(OC)c(OC)c2)N(C)C)c2oc(C)cc(=O)c2O)ccc1O	604405589	RGLHLKJIFMRJLU-VQTJNVASSA-N	556.612	3.335	0	40	KGAB	biogenic
CN(C(=O)CN1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3)C1CCCCC1	1615122972	BQCGRZMBKSLOQT-XNFLFYSQSA-N	564.771	3.459	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	665557	HBKLYGNPRZTFLX-DLBLZJNESA-N	508.596	3.301	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)o1	888638	BNUAEQPOJXPQIF-GBXCKJPGSA-N	522.537	3.039	0	40	KGAB	
CC(C)[C@H]1NC(=O)C2=CN(Cc3ccccc3)C=C[C@@H]2NC(=O)[C@@H](C(C)C)NC(=O)C2=CN(Cc3ccccc3)C=C[C@H]2NC1=O	5759313	ODMJLQYBBMHSFP-VWPRMMSESA-N	622.770	3.078	0	40	KGAB	
COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNS(=O)(=O)Cc3ccccc3)n(C)n2)cc1OC	8635516	ZHDIZBJSWWOPKP-WWNPGLIZSA-N	510.660	3.402	0	40	KGAB	biogenic,in-vitro
CCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1	9519706	DKAARGPAPMHNCR-UHFFFAOYSA-N	511.600	3.243	0	40	KGAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1	9525932	XYAWCELICKNQHZ-FQEVSTJZSA-N	510.543	3.353	0	40	KGAB	
COC(=O)C1CCN(C(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)CC1	13646559	GMWUXHKRADVXNP-UHFFFAOYSA-N	509.422	3.364	0	40	KGAB	
COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCN2CCN(CCO)CC2)cc1	20057649	SEVWQVZRKMZFJP-DEOSSOPVSA-N	515.452	3.135	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O	33636586	SGPCXTSFUDDCQT-HYARGMPZSA-N	512.547	3.344	0	40	KGAB	
COCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	44886279	ITRXRKCRMZKZNJ-JOCHJYFZSA-N	501.649	3.066	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)cc2)cc1Cl	59851965	OOLSVNOPQZMLEP-UHFFFAOYSA-N	552.074	3.395	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)cc1OC	100276564	PGFNCXZQKIUGCB-QFQXNSOFSA-N	552.632	3.066	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4ccncc4)n3Cc3ccccc3)CC2)cc1	103062853	MWOGWJVDGYPYMO-UHFFFAOYSA-N	548.694	3.322	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222905725	QXSXOCCVKDXLGE-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223435597	DPCVMAMRINOBLL-AREMUKBSSA-N	539.654	3.453	0	40	KGAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1	223454801	XBBJSPMUCMTVHM-DEOSSOPVSA-N	519.664	3.194	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223487768	QQHWCLFHCQAKLN-OAQYLSRUSA-N	503.665	3.412	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223937063	TXSFIUMSMJQECU-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	224068894	CLVPYEPIZMYMSJ-QFIPXVFZSA-N	523.655	3.486	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224158198	FRBVAMMGRQQIGE-OAQYLSRUSA-N	571.481	3.309	0	40	KGAB	
Cc1ccccc1-c1noc(CN(C)C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)n1	224198816	PWCLSORUBLESCA-UHFFFAOYSA-N	500.577	3.021	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224543063	JLGNBTBGLAIMTF-XMMPIXPASA-N	516.708	3.496	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(CN4CCOCC4)cc3)cc2)cc1OC	224557096	XPGDMBPFGLPJNB-UHFFFAOYSA-N	539.654	3.291	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224655998	CRSBFQAYJWXAHQ-MRXNPFEDSA-N	528.444	3.296	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224931464	QYJYKWBJCKBZIG-DEOSSOPVSA-N	561.701	3.202	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225389137	WYMOLOZGBXRVIB-CQSZACIVSA-N	516.845	3.032	0	40	KGAB	
CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(C(=O)[C@H](CC(N)=O)NC(=O)OCc4ccccc4)C[C@H]3C[C@@H]21	257268429	MLQQCHOTZBIDTP-PHDUCBFRSA-N	521.614	3.323	0	40	KGAB	
Cc1noc(C)c1C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCOCC2)C1	257288939	PWINOAWYRTWZDR-PXNSSMCTSA-N	506.397	3.213	0	40	KGAB	
CC(C)(O)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	257448726	ITMUUFDDBRYVNJ-CWOGXIAESA-N	518.691	3.153	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC)c2ccccc2)cc1	260572175	KFOWFKDFOQSZCJ-OAQYLSRUSA-N	509.628	3.444	0	40	KGAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc(C(=O)OC)c1	408584509	QQFHCONPURXVQN-QGZVFWFLSA-N	526.567	3.317	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1	408592344	LECNAFBCLGYMDI-UHFFFAOYSA-N	528.583	3.029	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1	408695492	QTERXZOMCCVDGK-UHFFFAOYSA-N	510.996	3.324	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@H]3C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)c(=O)n2[C@H]1c1ccccc1OC(C)C	408831190	QDDKCHBDXBHRGO-JAJRTGFJSA-N	639.155	3.255	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	408831625	USVFLJHRFKJLTC-HWMPQDOQSA-N	587.448	3.033	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C(=O)O)ccc3Cl)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408870067	UTUPKFNTVATETR-AFHVAHMMSA-N	558.012	3.188	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)CC1	409007434	WLNDFDGUJAVMKM-UHFFFAOYSA-N	537.476	3.484	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC	409074377	QKQFTKCYNHRRIF-RQZCQDPDSA-N	554.312	3.474	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	409169398	QEPYRQVOBDXFTG-YISBGNHJSA-N	639.730	3.182	0	40	KGAB	
CC(=O)O[C@@H]1[C@]2(OC(C)=O)C[C@@H]3C(=O)C(C)(C)C[C@H]3[C@]1(C)[C@@H](OC(C)=O)[C@@]1(O)C[C@@H](C)[C@@H](OC(=O)c3ccccc3)[C@H]1[C@H]2OC(C)=O	1772591332	TUNAWLSSRDOJBO-LBZVMJEASA-N	656.725	3.351	0	40	KGAB	
Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	2625278	XOKRNFIDVJOVHI-UHFFFAOYSA-N	547.033	3.018	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3N3CCOCC3)o2)cc1	6078420	YQCXRAJVYNFKRW-UHFFFAOYSA-N	531.660	3.335	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)cc1	7060736	AGUIYLIWDLPVFW-CUNXSJBXSA-N	590.662	3.204	0	40	KGAB	
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1	8692424	MOTQCGSEDIZAMD-MHZLTWQESA-N	581.622	3.390	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3)cc2)c1	10362820	VQUSKJIODUFDEF-UHFFFAOYSA-N	505.574	3.128	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)COc1ccc(C(=O)OCC(=O)N2C[C@H](C)O[C@H](C)C2)cc1OC	12648868	CFAXSKGKZSYWHA-IYBDPMFKSA-N	520.966	3.167	0	40	KGAB	
CC(C)CCNC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	13031102	OYSQPBGOMLHECU-SANMLTNESA-N	500.559	3.492	0	40	KGAB	
CC(C)(C)C(=O)OC[C@@H]1O[C@@H](N)[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C	20805356	IPRZVEFFDTWBGV-FLXSYLCISA-N	515.644	3.133	0	40	KGAB	
COc1cccc(CN2CCN([C@@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)c1	22870185	XVWATLRQLRHRPS-NAKRPHOHSA-N	543.672	3.226	0	40	KGAB	
COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)c3ccccc23)cc1C(N)=O	97951574	RJXYTSUSZDYPAO-UHFFFAOYSA-N	546.653	3.392	0	40	KGAB	
COc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2-c2cccc(OC)c2)cc1	97958335	TYYPMQALGDYCSM-UHFFFAOYSA-N	525.612	3.330	0	40	KGAB	
CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1	97982593	QDLJDLMTCDMJHP-UHFFFAOYSA-N	546.049	3.295	0	40	KGAB	
CN(CCO)C[C@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21	98048129	RJSKBBOJOKMQOC-AWEZNQCLSA-N	550.178	3.289	0	40	KGAB	
CCCCn1c(SCC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)nc2cc(S(N)(=O)=O)ccc21	103088263	FBESRDIPXHMYTR-UHFFFAOYSA-N	566.514	3.169	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222572548	JWNQFTZRRYCSMI-NRFANRHFSA-N	540.082	3.455	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	222582669	FPVIGBGBYAALMQ-GBXCKJPGSA-N	503.665	3.226	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	222848476	HYPYBSVFVZUHHO-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223850731	OTYQBBXLMSBSOK-CQSZACIVSA-N	504.411	3.452	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224061124	KXGLZOGTSJRTPG-SFHVURJKSA-N	505.612	3.076	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224231023	OLWJHPZVTFBMKU-GOSISDBHSA-N	527.062	3.281	0	40	KGAB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O	224334913	ZUXKBNDZRGUXSF-HSZRJFAPSA-N	558.122	3.173	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224579934	VQOIWGYBXRXLAD-XMMPIXPASA-N	561.701	3.345	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225148479	UZVOAXBPOUVJLS-GOSISDBHSA-N	540.082	3.457	0	40	KGAB	
CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]2(C(=O)NC(=O)N(Cc3ccccc3)C2=O)[C@@H]2c3ccccc3C=NN12	248266610	ZOEQKGZZYIVJKO-WJQRCLFPSA-N	552.587	3.380	0	40	KGAB	
C[C@@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	257474481	LLZGAVAIPZROOJ-GIKYFBRGSA-N	638.883	3.296	0	40	KGAB	biogenic,in-vitro
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1OC	261026363	WPDWHEDSKUUHQC-LJQANCHMSA-N	519.664	3.110	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	261040223	YLKNJAXNZNDGSX-UXHICEINSA-N	519.664	3.110	0	40	KGAB	
Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1C	408547445	JODVRILEUIGEMT-UHFFFAOYSA-N	529.640	3.377	0	40	KGAB	
O=C([C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408715051	ZAXFBNQRXLLABE-AREMUKBSSA-N	556.040	3.369	0	40	KGAB	
CCOC(=O)COc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCC)=C(C)N=2	408764928	ANQWGMPNSMCQEI-LPRAYXGFSA-N	547.054	3.455	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@@H]1c1ccc(F)cc1	408807593	DJYBMFDAUWFWBY-QWSHFYNQSA-N	538.338	3.135	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OC)c(OC)c4)c(=O)n32)cc1OCC	408938163	RXFNKZBAFPDUJO-HIFDDZRDSA-N	559.040	3.486	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@@H]1c1cccs1	409107302	ONXYTOJVFSBXEY-APEZIOSESA-N	510.622	3.394	0	40	KGAB	
COc1cc(C(=S)N2CCN(C)CC2)cc(I)c1OCC(=O)Nc1ccc(F)cc1	409253044	AKXOGAKPAZJRHI-UHFFFAOYSA-N	543.402	3.379	0	40	KGAB	
COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1	1373075	NNOBKFKYSRNEOA-UHFFFAOYSA-N	500.515	3.096	0	40	KGAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O	12621249	RNTKNCPMHNPOFP-UHFFFAOYSA-N	502.612	3.294	0	40	KGAB	
COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(CC(=O)NCC(C)C)cc3)c(=O)c3ccccc32)cc1	35377845	BWWVDCXLPIOPDE-UHFFFAOYSA-N	514.582	3.114	0	40	KGAB	
COc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(OC)c5)sc4n3)CC2)cc1	35447175	HVOXDPMWFOIKOQ-UHFFFAOYSA-N	506.588	3.185	0	40	KGAB	
CCOc1ccc(N2C(=O)[C@H]3[C@H](c4ccc(OC)cc4OC)N[C@@](CCSC)(C(=O)OC)[C@@H]3C2=O)cc1	96901307	FHLHEYADKGFOLS-GRSOWLQASA-N	528.627	3.218	0	40	KGAB	
COc1ccc(/C=C/C(=O)NCCN2C(=O)S/C(=C\c3ccc(Cl)cc3)C2=O)cc1S(=O)(=O)N1CCOCC1	97980351	IRXJRLWKAFTLCL-ZPVKHSJDSA-N	592.095	3.235	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)cc1	100272827	HIEZDSFYFMQGAX-CVDCTZTESA-N	537.642	3.133	0	40	KGAB	
Cc1c2c(=O)n(-c3ccccc3)nc-2c2c(n1CCCN1CCOCC1)OC(=O)C[C@@H]2C(=O)Nc1ccccc1	100432826	YSCOTVJDKCHUSK-QHCPKHFHSA-N	541.608	3.201	0	40	KGAB	
CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1	100780456	STXWVAZPHDMOEM-WMRGTZNCSA-N	587.677	3.103	0	40	KGAB	
CC(C)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(O)cc5)[C@H]34)[C@@H]2C1=O	100922246	SUIFMNJKJSAKKB-ZTALVMEUSA-N	514.625	3.115	0	40	KGAB	
Cc1c(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)c2)c(=O)n(-c2ccccc2)n1C	102998228	RPWNXKRWFTXGNM-UHFFFAOYSA-N	604.110	3.441	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(OCc2ccccc2)cc1	140068613	HYNLIQGWQOSOIF-UHFFFAOYSA-N	567.649	3.261	0	40	KGAB	
CCCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222780683	CHYPZMJIASECAA-OAQYLSRUSA-N	566.120	3.463	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	222784307	FFVWDGMIYGAJRA-NRFANRHFSA-N	539.654	3.453	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223440065	MJRROCSIVYBKKE-RUZDIDTESA-N	569.680	3.461	0	40	KGAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223478634	BEUPIPDTTYYAIM-AREMUKBSSA-N	523.655	3.486	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223710193	XKBJRCVOYIFCQS-QFIPXVFZSA-N	520.671	3.203	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224045948	HGCOZAAHAWWLDP-KRWDZBQOSA-N	511.591	3.073	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224146577	XTMDTUOIKLBBNB-HSZRJFAPSA-N	518.655	3.305	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1	224714172	HHRUISGLXWYHEL-UHFFFAOYSA-N	535.022	3.011	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	225663993	IQWBTMFGQLAKAC-SFHVURJKSA-N	510.056	3.304	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225720734	VQCNAAYHWTZLJK-GOSISDBHSA-N	582.517	3.176	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4cc(C)on4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)cc1	227145081	SZDPEYXZRDFRRK-DKZPHABLSA-N	548.640	3.162	0	40	KGAB	
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@H](O)[C@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	257101408	TYLVGQKNNUHXIP-LUVXASIBSA-N	811.881	3.165	0	40	KGAB	biogenic
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260778826	JWVWZJQUOKOMBJ-LJQANCHMSA-N	503.665	3.356	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	260909225	FPVIGBGBYAALMQ-RDPSFJRHSA-N	503.665	3.226	0	40	KGAB	
O=C(COc1ccc(N2C[C@H](C(=O)NCCCN3CCOCC3)CC2=O)cc1)Nc1ccc(Cl)c(Cl)c1	408576237	FZAMUZFBFNBATC-GOSISDBHSA-N	549.455	3.202	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCN1CCOCC1)c1cccc(C(F)(F)F)c1	408618106	CSWUJIADOBOYOQ-UHFFFAOYSA-N	529.581	3.056	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccccc1OCC	408738511	LFROQYHXGAZZTM-RNHBDSLOSA-N	508.596	3.214	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1	408928327	ZYOIEZMTYFIINX-LKWZWFHSSA-N	580.659	3.148	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC(=O)OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409038409	OVRDAZNFXBCUPR-GVEDRGFISA-N	747.617	3.462	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(OC)c(O)c(OC)c4)c(=O)n32)cc1	409038713	VOGOCVAVULAOJH-MGSPXPDISA-N	538.622	3.308	0	40	KGAB	
CS(=O)(=O)N1CCC[C@H]1c1cnc(CCC(=O)NCCN2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)cn1	643561468	NGRCADYDHFDOPJ-LJAQVGFWSA-N	640.851	3.016	0	40	KGAB	
Cc1nc(N2CCN(C(=O)Cn3nc(C)c4ccccc4c3=O)CC2)c2c3c(sc2n1)C[C@H](C)CC3	1372066	RRWRELOJYPYYDX-MRXNPFEDSA-N	502.644	3.492	0	40	KGAB	
O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3-c3cccc(CN4CCCC4)c3)CO[C@H]12	4259649	TZMWOPWRWDKYSF-MYDTUXCISA-N	543.550	3.484	0	40	KGAB	biogenic,in-vitro
COc1cc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCCc4ccccc43)c(=O)[nH]c2cc1OC	6136469	HRBVAHLODVEBFA-UQBPGWFLSA-N	502.575	3.253	0	40	KGAB	
COCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1	6905447	SAMBKWRRXCQPHY-UHFFFAOYSA-N	585.630	3.362	0	40	KGAB	
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)c1ccccc1	8449424	YYEFGQNTJCSVBT-TVEQZPILSA-N	560.647	3.014	0	40	KGAB	
CCCCNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)NCCc3ccc(OC)c(OC)c3)N2C1=O	8608719	VXQLOQJVIDKNJZ-JOCHJYFZSA-N	565.696	3.451	0	40	KGAB	
Cc1noc(C)c1COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	8693998	XCUOYJZIARTJNC-LJQANCHMSA-N	543.598	3.075	0	40	KGAB	
COc1ccccc1N1CCN([C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1	19940907	FJZXSESABLYWSK-IDISGSTGSA-N	529.645	3.231	0	40	KGAB	
CCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(OC)cc4OC)N[C@@](CCSC)(C(=O)OC)[C@@H]3C2=O)cc1	20150722	FHLHEYADKGFOLS-OJXRJRMYSA-N	528.627	3.218	0	40	KGAB	
CC[C@@H](C)NC(=O)c1ccc2c(=O)n(C)c3nnc(SCC(=O)Nc4cc(F)ccc4F)n3c2c1	33256800	CABWZEMAAQXHAV-GFCCVEGCSA-N	500.531	3.119	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl	59838135	IMRRUDFXBMJLPZ-UHFFFAOYSA-N	558.122	3.240	0	40	KGAB	
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@@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95543494	ZDZOTLJHXYCWBA-GXCNZREGSA-N	807.890	3.260	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1	100294135	MAVPGTYEAJGLRC-IZNSARCZSA-N	534.034	3.236	0	40	KGAB	
COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O	100365155	HWFSQGOQYHFPKM-DJKKODMXSA-N	563.382	3.447	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc5c(c4)n(C)c(=O)n5C)c(=O)n32)cc1	100958304	GWWZUATXZRYHIR-RYOBIWAXSA-N	579.682	3.463	0	40	KGAB	
COc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)n2C)cc1	101036969	KFZNPWYSIJVXFA-UHFFFAOYSA-N	539.643	3.429	0	40	KGAB	
C[C@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCc2ccccc21	103072717	XNDSSKOPZLQMMK-SFHVURJKSA-N	534.663	3.357	0	40	KGAB	
C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1	103105673	PNDVSBLWFGSERY-QGZVFWFLSA-N	590.452	3.373	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222505412	XNQPXRNTXGZKRV-AWEZNQCLSA-N	516.845	3.032	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223000150	FUYZSTDRSAKFOU-QGZVFWFLSA-N	510.454	3.077	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223045707	NLZLPXFMBWIDHQ-QZTJIDSGSA-N	510.056	3.447	0	40	KGAB	
COc1ccc(OCCNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)cc1	223822609	WHVDIWNQIPBBHO-UHFFFAOYSA-N	500.573	3.103	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	223828329	UVPMOSYFJOJXMX-LJQANCHMSA-N	507.628	3.324	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223937532	VEGFBUIINSWBQQ-OAHLLOKOSA-N	546.473	3.330	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224175504	IISCPEVUPCCOEG-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224542439	MRPCGAWIRQYANG-DEOSSOPVSA-N	561.701	3.345	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	260842205	BJNALXDBBLKBMW-QGZVFWFLSA-N	526.055	3.065	0	40	KGAB	
CCc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1	260864246	ZTQYEJCQNIYRLA-XMMPIXPASA-N	503.665	3.357	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260876570	BMKGFXNKPIFXLL-CYFREDJKSA-N	501.649	3.377	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	260983082	OKZITLJYOHPJKV-LEWJYISDSA-N	503.665	3.492	0	40	KGAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NCCCn3ccnc3)CC2=O)cc1)Nc1ccc(Br)cc1	408580105	QAYHGXWTJZGZSM-SFHVURJKSA-N	540.418	3.223	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	409106759	UENUBSNEJDPIHF-POEBIKTISA-N	594.671	3.358	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409170352	VNDJFGUZXXVHAS-NAIWQIQESA-N	679.593	3.383	0	40	KGAB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cccc(C)c2)c1	409383097	ULCAJXIOFKGNBQ-DHIUTWEWSA-N	507.495	3.487	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCc2ccc(CN3CCCC3)cc2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC1=O	643575541	HNIRWGNUWZKVHK-IMKBVMFZSA-N	724.903	3.244	0	40	KGAB	
Cc1ccccc1CN1CCC2(CCOc3cc(C(C)C)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1	1548889621	JFHLTZXMZVUQHM-RPBOFIJWSA-N	541.714	3.176	0	40	KGAB	
CCOc1ccc(N2C(=O)NC(=O)[C@@](Cc3ccc(OC)cc3)(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1	2087547	LKQXDSSDFXZCGS-MEYXWREJSA-N	570.646	3.187	0	40	KGAB	biogenic
CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1	12541910	SHXCRJCBMNTQJB-IBGZPJMESA-N	509.584	3.473	0	40	KGAB	
CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1	12564979	MSNRFJMBOWPNDY-UHFFFAOYSA-N	500.665	3.494	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)ccc1C	13145540	UDEGAERNCVBQGW-RTBURBONSA-N	523.677	3.076	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2cc(Cl)ccc2OC)cc1OC	13612079	DAYLKWPAFYPZNU-UHFFFAOYSA-N	526.055	3.163	0	40	KGAB	
COc1ccc(CN2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	15957594	DQGWYEUEMBFIPM-TUAOVVRQSA-N	506.562	3.340	0	40	KGAB	biogenic
COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cc1	33771300	PBVDWWIMKZFKGG-QGZVFWFLSA-N	510.403	3.325	0	40	KGAB	
CC(C)CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccccc1	33939980	YBKMKZAFLQQONP-OIQIKTACSA-N	507.656	3.268	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)CNC(=O)c2ccco2)cc1OC	38145953	JNSBFCZDBLLFKX-AJTFRIOCSA-N	553.587	3.231	0	40	KGAB	
COc1ccc(N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)S(C)(=O)=O)cc1OC	44791420	HNYGGSUKJONQNL-UHFFFAOYSA-N	523.655	3.404	0	40	KGAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)c2C(=O)N2CCOCC2)C1	97963568	MWABVDHVWNLCOX-UHFFFAOYSA-N	578.713	3.018	0	40	KGAB	
COCc1nn2c(ncc3c(=O)n(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc32)c1-c1ccc(F)cc1	102353909	UVDYGXOCJVGLEJ-UHFFFAOYSA-N	533.516	3.406	0	40	KGAB	
COc1cccc(-n2c(S[C@H](C)C(=O)N3CCOCC3)nc3ccc(I)cc3c2=O)c1	102897366	YPZFRUSSKYFDRW-CQSZACIVSA-N	551.406	3.338	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	103603338	WIYRPVAWPMDQJJ-GSERBOKHSA-N	548.602	3.061	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222924196	SCCNFFXCVOMIEV-AWEZNQCLSA-N	526.442	3.470	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224449252	FXBDXUYEHQVMFS-NRFANRHFSA-N	533.691	3.440	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225019336	XDPAYMFKSGYHOI-QGZVFWFLSA-N	540.480	3.167	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)s1	225086762	WMVUBNPNZYJACS-UHFFFAOYSA-N	508.603	3.000	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225247992	IGNFVZFUIXPDMZ-NRFANRHFSA-N	527.062	3.426	0	40	KGAB	
COc1ccc(C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1S(=O)(=O)N1CCCCCC1	226046106	SSFOKETXOAHEKY-UHFFFAOYSA-N	549.715	3.017	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(N4CCOCC4)cc3)Oc3ccccc32)cc1	260897387	LRMFLCKPCBMUEK-RUZDIDTESA-N	509.584	3.127	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)cc1OC	408594404	QIIQVXYOOJSRPJ-UHFFFAOYSA-N	501.649	3.070	0	40	KGAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1ccc(Br)cc1Cl	408650483	BADSEBPVAVUSRM-GFCCVEGCSA-N	529.174	3.431	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(N)=O)c(OCC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408908800	SCNOLMHOABYVPW-BLJGQIRFSA-N	721.570	3.073	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1cccc(OC)c1	409111607	CZQCDYAIADYHLI-KZYHYKASSA-N	551.624	3.291	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@H]1c1cccs1	409147458	WSPVWUDFCJEWKE-WOOAAIBNSA-N	558.479	3.359	0	40	KGAB	
O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c2ccc(F)cc2)CC1	643551711	FDNXMDLRWGXBSF-PMCDNSTOSA-N	569.457	3.010	0	40	KGAB	
O=C1NC2(CCOc3cc(-c4cccnc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1ccccc1Cl)CC2	1548890188	NDHUGCNZCFYEAU-RSXGOPAZSA-N	597.137	3.459	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)ccc1OCCn1ccnc1C	2037931553	JNEWQODNWYFIBK-GDLZYMKVSA-N	522.646	3.062	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1cccs1	2071015	FYTSRBFNSFQQGM-IMEWXKHHSA-N	512.609	3.184	0	40	KGAB	
COc1ccc(OCC(=O)Nc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2N2CCOCC2)cc1	2221433	MIUNZUXIUVUVNI-UHFFFAOYSA-N	500.555	3.463	0	40	KGAB	
Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c12	3360883	XAYZXRMYECPZRC-OAQYLSRUSA-N	518.595	3.198	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccs2)cc1	6973575	LSFTWDNMHWQVPJ-QDPGVEIFSA-N	606.705	3.493	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	8424439	KZQSXKSRHHAOOU-BJJGPXNVSA-N	559.438	3.284	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(F)cc2)cc1OC	9851055	PKKDWCNFBZTVOC-UHFFFAOYSA-N	513.591	3.387	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(OC)c4OC)c(=O)n32)cc1	12294065	CQKLTZUKVLMVEH-XOYGFPHKSA-N	508.596	3.213	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)cc1	14138303	HTZKDZCYZUJJGR-AREMUKBSSA-N	508.600	3.276	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	59418500	YRNVNSQSCUIVRV-FCKOQQNDSA-N	508.596	3.214	0	40	KGAB	
CC1(C)OC[C@@H]([C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)O1	70665468	MIJMDMUBCDQQSU-MWHNCMRYSA-N	541.597	3.464	0	40	KGAB	biogenic
COc1cc([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)ccc1O	100872362	JASCCSNAPRXDQW-YOVYGUOJSA-N	544.651	3.123	0	40	KGAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cc(OC)ccc4OC)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1	104207601	QKHAKCBSXYIUTO-QUMGSSFMSA-N	511.534	3.474	0	40	KGAB	
C[C@@H]1O[C@@H](O[C@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@H](c6ccc(=O)oc6)CC[C@@]45O)[C@@]3(C)CC2)[C@@H](O)[C@@H](O)[C@@H]1O	118915483	MYEJFUXQJGHEQK-KTGCQYEXSA-N	530.658	3.014	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc(CC(=O)N2CCCC2)cc1	222653762	DHFFNEPZARSTKD-UHFFFAOYSA-N	507.612	3.348	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223185066	USFJNZJYABQPPY-KRWDZBQOSA-N	506.024	3.208	0	40	KGAB	
COCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223293709	LCMUGJSSKNMHPE-SSEXGKCCSA-N	595.718	3.009	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223321436	SXXTZRYOPUXDCN-GOSISDBHSA-N	512.415	3.081	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223483900	GTYXKMFBIKDIGJ-NRFANRHFSA-N	503.665	3.412	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223918548	QRPNGZHJCRHFMQ-GOSISDBHSA-N	582.517	3.320	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223972734	YQRZHGUGXWETNW-QHCPKHFHSA-N	525.618	3.463	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224589074	ZCEJHAXCZVJMAJ-DEOSSOPVSA-N	519.664	3.194	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224737577	ILHPTFRLMGTOGX-OAQYLSRUSA-N	531.675	3.256	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224931499	QYJYKWBJCKBZIG-XMMPIXPASA-N	561.701	3.202	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225480881	NEBNSDFFNSYORX-OAHLLOKOSA-N	530.872	3.340	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225580298	AALJISNTOUMQAU-AREMUKBSSA-N	523.655	3.156	0	40	KGAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225592167	XKNLPGHRLZZOJD-IBGZPJMESA-N	507.628	3.322	0	40	KGAB	
Cc1ccnn1CCC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1	257343175	ZRUGSOSOQUPFRR-SANMLTNESA-N	502.059	3.087	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261058301	NIYDFSUWVJDOSD-OALUTQOASA-N	535.638	3.433	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)ccc1Br	408685324	LIRIFDRQUJABCR-INIZCTEOSA-N	501.333	3.328	0	40	KGAB	
Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)S(C)(=O)=O)cc1	409027589	MEEXAYNDRQERNM-UHFFFAOYSA-N	543.667	3.234	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409080351	NFSIETLGUVLMEC-YENNPUADSA-N	631.501	3.432	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OCC(=O)OC	409269803	DYJKOBBCRAUIAH-LPYMAVHISA-N	510.568	3.258	0	40	KGAB	
COc1ccc(CCN(C)C(=O)[C@@H]2CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)COc3ccccc3C(=O)N2)cc1OC	643565388	YJWIQBDTOYUBQL-QKDODKLFSA-N	624.779	3.348	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)c2c(S)n(-c3ccc(C)c(C)c3)c3cc(C(=O)NCCO)cc[n+]23)cc1	3342684	ABMNVZUCROCQPO-UHFFFAOYSA-O	533.630	3.273	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O	4574802	KFYSYAFUDRHGBQ-MRYCCUBWSA-N	668.788	3.428	0	40	KGAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@H](C(=O)NC(C)(C)C)c1ccc(F)cc1	6600040	AJILPPGOFAUMCJ-VWLOTQADSA-N	556.639	3.408	0	40	KGAB	
COCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12	8791553	UDVYPIVONXPYJD-KYPHJKQUSA-N	502.615	3.321	0	40	KGAB	biogenic
Cc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3ccco3)C[C@@H]3CCCO3)c(=O)[nH]c12	57608425	PVDRTTLWVGAMOG-HWBMXIPRSA-N	504.591	3.366	0	40	KGAB	
CCN(C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)[C@@H]1CCS(=O)(=O)C1	97979453	RWEDWRADADPCIR-MDRMPYQZSA-N	561.616	3.238	0	40	KGAB	
COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	100336779	QBDCJPURHRTVSY-HOFKKMOUSA-N	545.571	3.427	0	40	KGAB	
O=C(COC(=O)[C@@H]1CS[C@]2(c3ccc(Br)cc3)CCC(=O)N12)Nc1ccc(N2CCOCC2)cc1	102983825	HKEXOGUMDHHHCR-OFVILXPXSA-N	560.470	3.358	0	40	KGAB	
COc1cc(-c2cc(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)c3ccccc3n2)cc(OC)c1OC	103101805	HCOFYWSZHCOGAH-UHFFFAOYSA-N	551.577	3.371	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1)c1ccc2c(c1)OCO2	112256273	QLPYJQRYLJCFFJ-UHFFFAOYSA-N	531.612	3.319	0	40	KGAB	
Oc1nc(S)nc2c1C(c1ccc(C3c4c(O)nc(S)nc4Oc4nc(S)nc(O)c43)cc1)c1c(O)nc(S)nc1O2	150455526	QVIHJKXBTLEOOZ-UHFFFAOYSA-N	638.694	3.396	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223000589	VYVKLKLUCHNAGF-GOSISDBHSA-N	524.481	3.385	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223260839	FQFHNQCMQIUPJE-JOCHJYFZSA-N	520.671	3.469	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223299058	ITPHIJZTNYBDIN-FQEVSTJZSA-N	516.447	3.321	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223439845	LIJVEWMOZVPJJC-SANMLTNESA-N	558.651	3.354	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223441016	CBAUVRUIBKACSN-OAQYLSRUSA-N	517.623	3.473	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223484563	KHJJTOGJCXWDRQ-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2Cl)cc1	224438823	PXIKVKNONJPJKJ-UHFFFAOYSA-N	608.138	3.060	0	40	KGAB	
C[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224745143	HQPBFAIKHZWRLU-INIZCTEOSA-N	500.448	3.297	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225451205	JQYWVEHSLCTSTF-CQSZACIVSA-N	516.845	3.032	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	226027555	VMIRXMHYFAYGRQ-XMMPIXPASA-N	512.559	3.292	0	40	KGAB	
CC(C)c1nc(Cc2ccc(NC(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3Cl)cc2)no1	226082542	OZBYFWUSEMXKHR-UHFFFAOYSA-N	535.022	3.476	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)c1	260734075	FVJMDFDFISOXQA-WXVAWEFUSA-N	579.675	3.215	0	40	KGAB	
O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCN1CCOCC1	408618872	GQFRCFBWZMDPFP-UHFFFAOYSA-N	500.448	3.023	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	408847550	NJJMCAHAHXDIEV-YVVITCHPSA-N	537.638	3.015	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(I)c1OCC(=O)OC	409197808	PJQGICMYFZEDBU-LZYBPNLTSA-N	577.393	3.477	0	40	KGAB	
CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)ccc1OC	409205951	RYELREYDUYZOBH-NHDPSOOVSA-N	528.539	3.083	0	40	KGAB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)c(I)c3)C2=O)cc1	409251293	USKJKXLEYWLQNC-RQZCQDPDSA-N	568.345	3.438	0	40	KGAB	
CCOC(=O)[C@@H](C)Oc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)cc1OC	409398377	ACLANONLJIQQRO-DZZSIBQASA-N	506.895	3.152	0	40	KGAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCCN2CCCCCC2)CCC(=O)N[C@@H](c2ccccc2)C(=O)N(C)CC(=O)N1	643572221	SZCKHKJXAQPZFI-SVFJEUMRSA-N	690.886	3.187	0	40	KGAB	
COc1cccc(OCC(=O)N2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)c1	1615106587	JBWHPEIPDDHWDS-QUFBTCJSSA-N	575.706	3.282	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	624083	FKLGSTKJUCSIED-JUTHHCEFSA-N	585.432	3.021	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cc(C)cc(C)c2)cc1	656154	CHSRUUFNUHLMPN-UHFFFAOYSA-N	557.694	3.467	0	40	KGAB	
CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OC)c(OC)c3)cc2)s1	2196033	DTVIKMRDPQVQIP-UHFFFAOYSA-N	507.619	3.045	0	40	KGAB	
Cc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3cc4c(cc32)OCO4)cc1F	8593209	RHTSULCJRWPMAQ-UHFFFAOYSA-N	529.484	3.076	0	40	KGAB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	9033627	QQJIMUGEOPHCDF-ZZUHWLSNSA-N	541.689	3.028	0	40	KGAB	biogenic
COc1ccc(C(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1S(=O)(=O)N1CCCC1	12996109	UPSAWELXDQPLMV-GOSISDBHSA-N	500.617	3.393	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)cc1	22247728	XBJWBIRYARFUFW-RUZDIDTESA-N	511.619	3.463	0	40	KGAB	
COc1ccc(N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1	59838022	MBFSHNYJTAJYCH-UHFFFAOYSA-N	587.720	3.308	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)cc1OC	100277395	VJEPDFDKJOFHCL-AMGIVPHBSA-N	578.601	3.155	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)cc1OC	100335756	BWDNKADTLLMLJV-ROTAYESASA-N	615.643	3.450	0	40	KGAB	
CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC(=O)OC)cc1	100877109	GQMDKPMUDMUQAD-VHXPQNKSSA-N	505.618	3.046	0	40	KGAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N([C@@H](C(=O)O)C(C)C)C(=O)[C@@H]12	101175367	KSBZEHSLYUXFIO-NEWXKUSWSA-N	514.625	3.028	0	40	KGAB	
CCCn1cc(C(=O)N2CCc3ccccc3C2)c(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)n1	102920212	QKACKSZUTOHMDM-UHFFFAOYSA-N	537.686	3.401	0	40	KGAB	
O=C(COc1ccc(F)cc1)N[C@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	104150540	UBWWLOCXAXVXCT-LRDNONRASA-N	547.867	3.173	0	40	KGAB	
CC1(C)[C@@H]2CC=C(COC[C@@H](O)CN3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)[C@H]1C2	195541293	HZFSWAOXKKNJDB-KAGYGMCKSA-N	502.599	3.382	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c2ccccc2O1	222680925	COAQLAAMSMPOBL-XMMPIXPASA-N	510.568	3.450	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223001159	VKOJIEYLVOMTJL-QGZVFWFLSA-N	524.481	3.331	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223004798	ZMUSPPXHUYZXFC-OAHLLOKOSA-N	560.898	3.431	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223005733	DRROPPIYMHUNJV-SFHVURJKSA-N	524.481	3.385	0	40	KGAB	
Cc1ccc(CNC(=O)[C@@H](Cc2ccccc2)N(Cc2ccc(F)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223185931	ACFKWRYWFYMZKP-AREMUKBSSA-N	525.646	3.282	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223967971	AVQFZXTZHFZFOZ-JOCHJYFZSA-N	519.664	3.194	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224265878	RQDPTZHAADWRMN-HSZRJFAPSA-N	529.659	3.356	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(Cl)ccc1Cl	224371569	WUHVMUZYKLHZGW-UHFFFAOYSA-N	564.513	3.129	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225368525	VDRMFRLWJBCEIA-FGZHOGPDSA-N	532.707	3.257	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260795753	NQLORYNENZOLRS-LJQANCHMSA-N	519.639	3.467	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O	408695563	RGRMJIMQXSTQHV-UHFFFAOYSA-N	500.504	3.444	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@@H]1c1cccs1	408862146	CVCPEYAGKYVLCY-IUYQLWOBSA-N	522.446	3.281	0	40	KGAB	
CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n21	408970056	ZLRXUHHCTMCYRP-DILWRCETSA-N	624.453	3.030	0	40	KGAB	
CCOC(=O)[C@H](C)Oc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1	408972678	UIJNHMLOXZUOSE-OOHFRHAGSA-N	624.712	3.163	0	40	KGAB	
CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC	409108013	UJVHOQYJLXZYPD-VCHYOVAHSA-N	546.374	3.239	0	40	KGAB	
O=c1/c(=C\c2ccc(CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccccc3)o2)sc2n1CCCN=2	409185933	SSYRVJQEPLYWMV-HZHRSRAPSA-N	528.055	3.399	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OC)c(OCCCN3CCCCCC3=O)c2)C[C@](O)(COc2ccc(C)cc2)C1	585280027	IQCCZNVQCMCQGX-MGBGTMOVSA-N	597.753	3.276	0	40	KGAB	
COc1ccc(CCCNC(=O)[C@@H]2CCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](C(C)C)COc3ccccc3C(=O)N2)cc1OC	643572490	YHNYJPJKRYTQMP-DTXPUJKBSA-N	674.795	3.298	0	40	KGAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)N(C)[C@@H](Cc3ccccc3)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)COc3ccccc3C(=O)N2)cc1OC	643572881	KUDKIXSHUXNUFN-WSFXXLAESA-N	743.902	3.439	0	40	KGAB	
COc1ccc(CN2CCC3(CCCCNC(=O)c4ccccc4OCCNC3=O)CC2)cc1Cn1cncn1	643588830	KDOOTQBBSJRYOU-UHFFFAOYSA-N	546.672	3.026	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccc(OC)cc1	6487800	DLTDFZCFDFAYHI-SRKIZSPNSA-N	529.412	3.275	0	40	KGAB	
COc1cc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)ccc1O	6906764	IUFFVFAYFUANTB-HSZRJFAPSA-N	537.642	3.371	0	40	KGAB	
COc1cc(Cl)ccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2OC)[C@@H](C)C1	9019061	FMBWPAVAQCDLIQ-ZDUSSCGKSA-N	509.433	3.094	0	40	KGAB	
COc1ccc(OC)c(C(=O)COC(=O)c2cccc(C(=O)OCC(=O)c3cc(OC)ccc3OC)n2)c1	12565794	PQWLECGTFYCKQC-UHFFFAOYSA-N	523.494	3.195	0	40	KGAB	
O=C(OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1	12566963	MSPNQTMYFXPKKC-FQEVSTJZSA-N	531.597	3.208	0	40	KGAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	13712687	JJABJJNPJXRBBA-FQEVSTJZSA-N	500.042	3.308	0	40	KGAB	
CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)(C3)C2	18038290	UDGSTNZXATWMEU-FLCJAFJVSA-N	523.552	3.499	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1	20049681	SEIPWZKXPFSSEQ-UHFFFAOYSA-N	505.662	3.429	0	40	KGAB	
CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1	32125056	JAZQBUOSQKSZKS-UHFFFAOYSA-N	524.668	3.474	0	40	KGAB	
O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	59930431	WGERWHYIBYPKTJ-UHFFFAOYSA-N	547.983	3.107	0	40	KGAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4c(OC)ccc(C)c4s3)cc2)CC1	60209585	OLLMRCKVGZERJF-UHFFFAOYSA-N	589.740	3.285	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(C)C)C(=O)O	70699205	CKWOHVUSCDADFR-IGRGDXOOSA-N	530.625	3.394	0	40	KGAB	biogenic
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)cc1OC	100277671	UGJPGKUQJZEJMG-RXFWQSSRSA-N	580.667	3.386	0	40	KGAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc(Br)cc1	101266822	ZODYYVLSJFNACI-MSZDEVHKSA-N	518.367	3.322	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1	103013034	LURRZGLAERCYIX-UHFFFAOYSA-N	535.673	3.047	0	40	KGAB	
COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)CNS(=O)(=O)c2c(F)cccc2F)cc1	103116320	DDJAHKNCHDTFCJ-HSZRJFAPSA-N	543.548	3.173	0	40	KGAB	
CC(C)(C)C(=O)OC[C@@H]1O[C@H](N)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C	169683475	IPRZVEFFDTWBGV-TZNCUMHOSA-N	515.644	3.133	0	40	KGAB	biogenic
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)C1	222595900	QCOYPCMKANSUBQ-QGZVFWFLSA-N	527.039	3.434	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC[C@@H]2CCCO2)cc1	222793974	VMOVCIGREPLGNH-CVDCTZTESA-N	536.094	3.283	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	222874604	WKOIVHYGDHCHCJ-SANMLTNESA-N	523.655	3.010	0	40	KGAB	
COc1ccc(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)NC(C)C	222900514	WABGHVZJZABRJI-VWLOTQADSA-N	537.638	3.149	0	40	KGAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NCCC(C)C)cc1	222938944	NZZRSDUMCGAUIQ-NRFANRHFSA-N	503.665	3.036	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223526271	IKSCBAPXWMBEGQ-NRFANRHFSA-N	539.654	3.453	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224728411	QOXLZLFUWZHSTI-QGZVFWFLSA-N	562.486	3.460	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	225429294	UBFQUUILNJACGG-SFHVURJKSA-N	531.581	3.332	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1	226033235	HWGZVHDHOMOAPT-UHFFFAOYSA-N	543.711	3.206	0	40	KGAB	
C[C@H]1O[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)C[C@H](O)[C@@H]1O	245224417	WDJUZGPOPHTGOT-NBETXMKFSA-N	764.950	3.247	0	40	KGAB	
CN(CC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCOCC2)C1)C(=O)OC(C)(C)C	257331952	XVAOYYDFQLLQGH-RXVVDRJESA-N	554.482	3.161	0	40	KGAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(I)c1OCc1ccc(I)cc1	408594987	VFCAHNQTRYZDKI-VIZOYTHASA-N	634.164	3.461	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C(\Sc2n[nH]c(CC)n2)C(=O)O)cc1OC	408633054	VLLFLPYSPAIYGP-JYRVWZFOSA-N	533.344	3.140	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(I)c3)c(=O)n2[C@H]1c1cccs1	408770411	XESFVJUTIOJMFN-FYXHJSOBSA-N	536.416	3.464	0	40	KGAB	
Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Cl)cc(I)c3O)C2=O)c1	409102527	AWUBNMALMCTLCO-VIZOYTHASA-N	511.703	3.490	0	40	KGAB	
COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CC(=O)N2CCC(C)CC2)c2ccc(Br)cc12	409148272	XYANNVCHNAFVSJ-JMIUGGIZSA-N	547.475	3.235	0	40	KGAB	
O=C(CN1C(=O)N/C(=C\c2cc(Br)cc(I)c2O)C1=O)Nc1ccccc1F	409213397	UDGIXQQLMWPXDT-NSIKDUERSA-N	560.117	3.430	0	40	KGAB	
O=C(O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1I	409383391	XGJHYMDAMYBLDH-ZSOIEALJSA-N	656.236	3.408	0	40	KGAB	
CC(=O)Nc1ccc(CN2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(C5CCCC5)ccc4C(=O)N3)CC[C@@H]2O)cc1	514287462	DMGBFQCHXXTNHS-QTMQOBRPSA-N	604.748	3.483	0	40	KGAB	
C[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(C(=O)c1conc1-c1ccc(Cl)cc1)CC2	643564057	ANQJDFOYWODTKB-KRWDZBQOSA-N	502.999	3.039	0	40	KGAB	
O=C(COC(=O)[C@H](Cc1ccccc1)NC1=NS(=O)(=O)c2ccccc21)Nc1ccccc1OC(F)F	3450382	QBVBTPPLCIUJFT-IBGZPJMESA-N	529.521	3.120	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O	4647325	XVQKDXYRBZICOZ-RJGXRXQPSA-N	533.610	3.002	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cnc2ccccc2c1	6177359	RXOFUOJYCNTHAP-DWMDNWQVSA-N	550.637	3.131	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2	6462281	QHOJTDDMEPYNJB-IBGZPJMESA-N	513.576	3.147	0	40	KGAB	
O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1nnc(-c2ccccc2)o1	13108959	YAJCXOIHLDPUTF-JLHYYAGUSA-N	508.512	3.003	0	40	KGAB	
COc1cccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCCCN3CCOCC3)o2)c1	13690555	ALWMAKUVEZIPMA-UHFFFAOYSA-N	515.588	3.088	0	40	KGAB	
O=S(=O)(Cc1noc([C@@H]2C[C@@H](O)CN2Cc2cccc(OC(F)(F)F)c2)n1)c1ccc(F)cc1	15674006	SZULKBSVJOSJSH-QAPCUYQASA-N	501.458	3.389	0	40	KGAB	biogenic,in-vitro
O=C(COc1cc(O)c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1)N[C@H](Cc1ccccc1)C(=O)O	16027834	UGSACCBMCOUBIJ-HXUWFJFHSA-N	517.490	3.128	0	40	KGAB	biogenic
Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(F)cc1Cl	20416222	OWYPVQUNRDJHPO-UHFFFAOYSA-N	501.968	3.444	0	40	KGAB	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)ccc1OCC(=O)NCc1ccccc1	36624485	HRVSRJCVYAVNSP-OAQYLSRUSA-N	502.365	3.335	0	40	KGAB	
CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccccc2I)CC1	59331731	DTCFTXDHUIKTSJ-UHFFFAOYSA-N	522.412	3.477	0	40	KGAB	
O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F)Nc1ccc(Br)cc1	59671400	OGTLUUXAAJEMGM-NVXWUHKLSA-N	516.389	3.441	0	40	KGAB	
CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@@H]2[C@@H](O)C(C)=C(C)[C@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]213	76945162	NAIODHJWOHMDJX-FJIVKIAZSA-N	507.627	3.061	0	40	KGAB	in-vitro
CCOC(=O)C1=c2s/c(=C/c3ccc(OC(C)C)c(OC)c3)c(=O)n2C(N)=C(C(=O)OC)[C@@H]1c1ccc(OC(C)C)c(OC)c1	97968631	ODTCEANCKSBLSB-HFMVAQMMSA-N	638.739	3.142	0	40	KGAB	
COCCNC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	100094947	XJOKLAAQCQQZPX-QHCPKHFHSA-N	530.002	3.311	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	100306431	CNNNCIGHRRNOFT-ZKZBLMLZSA-N	526.570	3.370	0	40	KGAB	
O=C(COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc2ccccc2c1)NC(c1ccccc1)c1ccccc1	102778554	GRPLXMKMFLOXLW-VPUSJEBWSA-N	544.629	3.413	0	40	KGAB	
CS(=O)(=O)CC[C@@H](C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1C(=O)c2ccccc2C1=O	102892211	OOVSVXRCLGDQMY-SANMLTNESA-N	581.641	3.298	0	40	KGAB	
CCN(CC)c1ccc(NC(=O)CNS(=O)(=O)c2ccccc2F)cc1S(=O)(=O)Nc1ccc(OC)cc1	102996704	DJXUCAKPJYYGKE-UHFFFAOYSA-N	564.661	3.398	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1	103000427	KFGBXTJPCSRVBR-UHFFFAOYSA-N	573.693	3.478	0	40	KGAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	113946556	YIYVDIBXQXFVNQ-XMMPIXPASA-N	542.013	3.407	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222664539	AVNLWZFLAIOUFL-LBPRGKRZSA-N	508.374	3.201	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222803691	ZIBQRKLEXGPSOQ-LJQANCHMSA-N	573.643	3.210	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222806068	FIBLXGIIPAPYIY-IBGZPJMESA-N	543.617	3.202	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)Oc3cc(C)ccc32)cc1	224325147	PAEIHEBFWIIEOD-NDEPHWFRSA-N	599.731	3.239	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224606571	BBAAJQLQKFRKCG-DEOSSOPVSA-N	503.665	3.349	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225198844	QLYWVJUEVRTXSU-LJQANCHMSA-N	543.617	3.202	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	225555568	LIHIQUWPJWGHOM-AREMUKBSSA-N	507.656	3.456	0	40	KGAB	
CN(c1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1)S(C)(=O)=O	225742952	LDWWQMQWSLWZFN-UHFFFAOYSA-N	503.627	3.308	0	40	KGAB	
CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21	245230705	XBGNYUNJAADSPP-UKWMHNODSA-N	508.571	3.459	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	260860690	QRYHVFQKZRKVGX-JOCHJYFZSA-N	523.655	3.486	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	260977160	NKFGQMHAKCDDIF-QGZVFWFLSA-N	510.056	3.447	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc(C(=O)OC)c1	408611116	RRBXMPRPDGSQKX-UHFFFAOYSA-N	526.567	3.244	0	40	KGAB	
Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)c1	408664792	ZZCBHVPDIBUSHL-QGZVFWFLSA-N	502.365	3.050	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1	408694797	HWYKSNDIIYWAEI-NRFANRHFSA-N	520.051	3.429	0	40	KGAB	
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(OCC)c1	409022877	HJFNZNBZDQULLQ-NLAJDJEHSA-N	574.659	3.196	0	40	KGAB	
CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)cn(CC(=O)NC3CCCC3)c12	409138041	ZAUQBHVVHXKSJI-HMAPJEAMSA-N	524.643	3.158	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)ccc1OCCn1cc(C)cn1	585274918	ROPDMTNBOZSJPB-GDLZYMKVSA-N	522.646	3.062	0	40	KGAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CCC(=O)N2CCC[C@H]2C(=O)N1	643571539	FFQUTOMFBKMWGU-KCHLEUMXSA-N	622.738	3.093	0	40	KGAB	
CN1C(=O)C[C@@H](C(=O)NC2CCCC2)NC(=O)c2ccccc2OCCCCCCNC(=O)[C@@H]1Cc1ccccc1	1615154883	GOCVXCBMFRUDDD-SVBPBHIXSA-N	562.711	3.373	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(SC)cc1	1466793	XHHDIVPMSCJDPV-HOGKFDNTSA-N	519.648	3.257	0	40	KGAB	
COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NCc4ccco4)C(=O)N23)cc1	2967893	HFLUVESPGJEHCM-NRFANRHFSA-N	517.567	3.325	0	40	KGAB	
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1	5706807	RLYNTNHWIYYLPN-RWSKJCERSA-N	592.696	3.464	0	40	KGAB	
O=c1[nH]c([C@H]2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)nc2c1nnn2Cc1cccc(Cl)c1	6161841	RRHDOTWVZBTHHM-HNNXBMFYSA-N	519.414	3.438	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3cnc4ccccc4c3)n2)cc1OC	6162850	KMFDYMUQSIGMFO-UHFFFAOYSA-N	529.601	3.388	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccccc1	8385931	BRSXUDQJAAMZTR-DPHWBULTSA-N	541.629	3.365	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccco2)[C@@H](C(=O)NC2CCCC2)c2c[nH]c3ccccc23)c1N	12467825	DKPPGKSAMWGZNC-OAQYLSRUSA-N	506.588	3.341	0	40	KGAB	
O=C(NCc1ccccc1)[C@@H](c1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1cccnc1	13512862	QGYOOMIIFYKEPZ-RUZDIDTESA-N	504.568	3.044	0	40	KGAB	
CCOc1ccc(N(CC(=O)N2CCC(C(=O)OC)CC2)S(=O)(=O)c2ccc(SC)cc2)cc1	13675768	LLEFFIDSVZVSGI-UHFFFAOYSA-N	506.646	3.414	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2c(C)cc(C)cc2[nH]c1=O)N1CCN(c2cccc(C)c2C)CC1	20083507	KUAFOUYXVXBBLB-AREMUKBSSA-N	501.635	3.306	0	40	KGAB	
COc1ccccc1[C@@H](CNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1)N1CCCC1	32983087	DOPBNWQXNBRKSJ-HXUWFJFHSA-N	510.454	3.079	0	40	KGAB	
O=C(C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)N1CCN(Cc2ccccc2)CC1	38756096	RIHMZGSNVJTVID-UHFFFAOYSA-N	520.493	3.335	0	40	KGAB	
COC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	59942116	RMDXHJFAXZNNMY-UHFFFAOYSA-N	514.556	3.333	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)cc1	60028245	LFHIIQUKGCVYAK-QHCPKHFHSA-N	531.612	3.052	0	40	KGAB	
CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1)S(=O)(=O)c1cccs1	60043119	JUGGSKKLLLYCTE-UHFFFAOYSA-N	529.625	3.416	0	40	KGAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccccc1Cl	97947652	FOKBQHSJPQRBAZ-YJADQXIJSA-N	526.998	3.004	0	40	KGAB	
COc1cc(/C=c2\sc3n(c2=O)N[C@]2(c4ccccc4)N(C)C(=O)N(C)[C@@]2(c2ccccc2)N=3)cc(Br)c1O	98002776	MYYIEHNDDIGVMI-DCMMANFVSA-N	606.502	3.095	0	40	KGAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C(N)=O)cc4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1OC	101108749	ZYMWPZDACIINEO-QYOOZWMWSA-N	523.545	3.201	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCCc1cccc(OC(C)C)c1	222708153	DWLWVCUZTUTKCT-UHFFFAOYSA-N	504.649	3.185	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	222820443	VSWNLDRLUOPUGO-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223476299	YUOFPUQVPIFWQT-RUZDIDTESA-N	541.645	3.377	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2OC)c2ccccc2OC)cc1	223822255	SBYQPVUFRXLHCN-UHFFFAOYSA-N	500.573	3.103	0	40	KGAB	
C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	224213793	DYJOMMLBTUOSRS-FQEVSTJZSA-N	561.682	3.079	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1	224379717	WNQVVFBCFFQZRR-HHHXNRCGSA-N	585.704	3.013	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224576459	KSGLKGRDSNRKMW-JOCHJYFZSA-N	554.507	3.476	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2	224946239	KTKPOEDRUFACFF-NRFANRHFSA-N	573.712	3.489	0	40	KGAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225341536	MYDOLKXCTXFCAH-RUZDIDTESA-N	573.712	3.489	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1OC	260821550	YHYFFKUUQIDVKH-HXUWFJFHSA-N	531.675	3.254	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	260911941	QWWZZRWRBDGBCJ-HSZRJFAPSA-N	517.692	3.473	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	260924183	GZHYFFKUHSVKLN-RBUKOAKNSA-N	507.628	3.322	0	40	KGAB	
COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)cc2C)cc2cc(Br)ccc21	408579770	OVXFBXBXMKTBHI-UHFFFAOYSA-N	501.381	3.496	0	40	KGAB	
CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(I)c(OC)c(OC)c3)c(=O)n21	408971092	LXVAALLGXFKPAF-NLZIUFDSSA-N	694.544	3.454	0	40	KGAB	
CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)c1OCC(=O)O	409207235	UFKWROAIBSHVMS-STZFKDTASA-N	541.582	3.060	0	40	KGAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)OC)c(Br)c2)C1=O	409232551	QZRQLHWVKLYNLJ-WOJGMQOQSA-N	516.348	3.095	0	40	KGAB	
COC[C@@]12CC[C@H](OC)[C@@]34[C@H]1[C@@H](OC)[C@H]([C@H]3CN(C)CC2)[C@@]1(C)[C@@H](O)CC[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccccc1	2060999910	OSOKHVIUAUBKGK-QDLKIAKRSA-N	627.819	3.410	0	40	KGAB	
CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2I)cc1	2889861	CMPPAEJAQQACEV-UHFFFAOYSA-N	501.346	3.332	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	3173239	IPINRJUIBZRCGH-UHFFFAOYSA-N	536.031	3.414	0	40	KGAB	
S=C(Nc1ccccc1)N1CCOCCOCCN(C(=S)Nc2ccccc2)CCOCCOCC1	4255545	AONDLFGWNROYGF-UHFFFAOYSA-N	532.732	3.464	0	40	KGAB	
CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12567237	KHVXXKISQFJULH-UHFFFAOYSA-N	504.996	3.463	0	40	KGAB	
CC(=O)N[C@@H](Cc1ccccc1C)C(=O)NC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	13565751	MFUYQCGOEJSYPI-NRFANRHFSA-N	511.566	3.031	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2cc(Cl)ccc2C)CC1	19973255	BXGVEWAPOACKBC-DEOSSOPVSA-N	524.025	3.043	0	40	KGAB	
CCOc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)N[C@@H](C)C(=O)O)S3)[C@@H](c3ccc(OC)cc3)C2)cc1	28159178	PZFSBMMIQDVLPQ-ARBPTSGCSA-N	524.599	3.222	0	40	KGAB	
COc1ccc(CCNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	59444169	RHZLNMJIZVAMKL-UHFFFAOYSA-N	514.600	3.275	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	97958516	KMFFWFFKDLIHIY-GFPOGIEWSA-N	570.623	3.408	0	40	KGAB	
Cc1nn(C)cc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	100307509	AGPDDTWMXVGETA-NDEPHWFRSA-N	543.628	3.468	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccs5)sc4n3)CC2)cc1Cl	102350372	MOKHXZHFHLONOC-UHFFFAOYSA-N	538.076	3.048	0	40	KGAB	
O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	102743728	IAXKNRXBQYOFNS-PMACEKPBSA-N	524.590	3.348	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	111495476	IAIQJMGXMVIZAU-DLBLZJNESA-N	508.596	3.301	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	163768372	RSWKTGATKYHDGE-QJWUKVPRSA-N	676.485	3.456	0	40	KGAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4)CCN3S(=O)(=O)c3ccccc3)cc2)c1	197825816	YDFPHBMEESEALZ-LJAQVGFWSA-N	654.792	3.498	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223149964	DMMXDIIQAXNHTF-NRFANRHFSA-N	519.664	3.192	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)cc1	224404570	ZQCWICQALKYFSI-UHFFFAOYSA-N	558.122	3.256	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224420206	MKDIDEQCANNITL-IBGZPJMESA-N	544.457	3.432	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225084037	CQUPXJCFRQPPSU-NRFANRHFSA-N	510.056	3.448	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	225222482	YOJRCPRZUJNAEQ-OALUTQOASA-N	507.628	3.322	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225479328	HJVPQPKPYKJQKA-AUSIDOKSSA-N	506.644	3.161	0	40	KGAB	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@@H](OC(=O)c4ccccc4)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1cccnc1)[C@@H]2OC(C)=O)[C@]4(C)O	299817413	BDKQPFFHSCFTQW-ZNOCEOGJSA-N	930.913	3.016	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1	408589478	FUHZOARBFVEQCO-JOCHJYFZSA-N	512.584	3.327	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)cc1	408648002	WJTLGTUHCRVQLK-UHFFFAOYSA-N	517.785	3.407	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C\c3ccc(C(=O)O)cc3)c2=O)=N1	408833214	WTYRFHIZWNGTOL-LJJBLSSYSA-N	506.580	3.285	0	40	KGAB	
Cc1[nH]nc(O)c1C(c1cc(I)c(O)c(I)c1)c1c(O)n[nH]c1C	408919142	TZWWREDMDDSWNQ-UHFFFAOYSA-N	552.110	3.256	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)c1OCC(=O)O	409041694	JFYKEGLYVFNBIK-BXDIUNCMSA-N	601.475	3.423	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1I	409108890	WVBQNLINQVJHDC-MRACZJACSA-N	645.209	3.436	0	40	KGAB	
COCc1nnc([C@H]2CCCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)o1	643558068	BDEABKZSNCFMFP-HSZRJFAPSA-N	539.677	3.273	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccccc1OC	665416	ODSZPZWJCMKNDM-RTWFUWSXSA-N	507.612	3.390	0	40	KGAB	
CCCC(=O)[C@@H](CCc1ccccc1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N1CCC[C@@H]1C(=O)O	21992217	QWVQEWHMKWHNNV-QHAWAJNXSA-N	527.584	3.240	0	40	KGAB	
CCN(CC)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	101175064	UNWQKNQSSDQBDI-ARRNJUNOSA-N	527.668	3.231	0	40	KGAB	
COc1cc(NC(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccco4)cc3)c(=O)c3ccccc32)cc(OC)c1	101331710	CRYHJRSYJKIRHZ-UHFFFAOYSA-N	568.586	3.390	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2OC)cc1	215898713	GCRZMITUTMFDPJ-UHFFFAOYSA-N	583.648	3.129	0	40	KGAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1	222743554	CNVHTSDSTKTXTO-UHFFFAOYSA-N	580.084	3.034	0	40	KGAB	
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)c2ccccc2O1	222898134	GSHLLZDIMRCNRF-MHZLTWQESA-N	533.650	3.213	0	40	KGAB	
COc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1OC	223035590	ZRCYBUXIWXDIPY-NDEPHWFRSA-N	545.680	3.335	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223314173	PGEPCOYJVCINRL-HXUWFJFHSA-N	558.484	3.474	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223432792	LCRNIJQYSQXEKY-FQEVSTJZSA-N	516.447	3.321	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223718178	CBGASJXAWVDNIJ-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224057350	VSDKJIJZAWAFJY-SFHVURJKSA-N	505.612	3.076	0	40	KGAB	
COc1cccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224987165	JZOZMFZMHFBKCW-NRFANRHFSA-N	515.676	3.370	0	40	KGAB	
CN1CCN(C(=O)C[C@]2(COc3ccccc3)CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)CC1	257200228	ACMYTCFPQRRPJS-RUZDIDTESA-N	506.068	3.354	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260884163	PDCFWYTWIMOEOK-GOSISDBHSA-N	510.056	3.447	0	40	KGAB	
O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	408701196	TXVSMXXSZRPAIQ-UHFFFAOYSA-N	503.964	3.136	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408765465	WESASPAXPYRDAB-HZHYMEEXSA-N	527.602	3.348	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(/C=c3\sc4n(c3=O)CCCN=4)o2)cc1	408829161	OLNOOZWWDDRCEF-JLPGSUDCSA-N	507.637	3.054	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(Br)cc1	680354	QSWULSJMVNJGKQ-JCAJYURWSA-N	529.412	3.275	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)Cc1nnnn1Cc1ccc(F)cc1)OCCO3	1373940	UYLURTDFTZPAPY-UHFFFAOYSA-N	502.506	3.269	0	40	KGAB	
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3nc4ccc(C)cc4s3)[nH]c2=O)cc1OC	2712632	AADPDTYUUNUZOT-UHFFFAOYSA-N	526.600	3.271	0	40	KGAB	
O=C1COc2ccc(C(=O)COC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)c3ccc(F)cc3)cc2N1	3286061	KJAWSBNKHCHBBN-QHCPKHFHSA-N	515.497	3.405	0	40	KGAB	
O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1	4766600	CXQYRLZQJYRNNI-UHFFFAOYSA-N	529.616	3.014	0	40	KGAB	
COc1ccc([C@H](C(=O)NCCC(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1OC	13030544	DHFAOLWPYZCJHN-KDYSTLNUSA-N	523.634	3.360	0	40	KGAB	
Cc1c(NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c(=O)n(-c2ccccc2)n1C	26113101	YHWJISUYYNYPSN-DEOSSOPVSA-N	518.595	3.221	0	40	KGAB	
Nc1ccc(C(=O)Nc2ccc(NC(=O)Nc3ccc(NC(=O)c4ccc(N)cc4)c(S(=O)(=O)O)c3)cc2S(=O)(=O)O)cc1	49781211	LMZUJDVEPPEXKS-UHFFFAOYSA-N	640.656	3.493	0	40	KGAB	
CCOc1ccc(N2C(=O)NC(=O)[C@@](Cc3ccc(C)cc3)(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1	70670137	STOQBZCABIRZJT-JOUUIMRQSA-N	554.647	3.487	0	40	KGAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	97966101	FOYKNLAJPADWLF-BJJGPXNVSA-N	559.438	3.284	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)cc1OC	100277398	VJEPDFDKJOFHCL-AJTFRIOCSA-N	578.601	3.155	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(N4CCN(C)CC4)o3)c2=O)=N1	100306123	GTZRNRGODSMGES-CUPKDKKMSA-N	545.690	3.280	0	40	KGAB	
CC1CCN(C[C@H](O)COc2ccc(S(=O)(=O)c3ccc(OC[C@@H](O)CN4CCC(C)CC4)cc3)cc2)CC1	101210494	BSNIHDRWOGMKQA-UIOOFZCWSA-N	560.757	3.463	0	40	KGAB	
CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(CCCC(=O)N2CCc3ccccc3C2)c(=O)c2ccccc21	101330522	SXNUMMNKKVKBKE-UHFFFAOYSA-N	568.630	3.344	0	40	KGAB	
COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1cc(C)ccc1C)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O	101388377	VOZMUEZVJVTRCA-QFIPXVFZSA-N	525.517	3.217	0	40	KGAB	
O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	103020433	YNTWTGJIDIAZAF-UHFFFAOYSA-N	529.924	3.159	0	40	KGAB	
CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)C1=O	103130293	QZVBUPIEIKHHGM-KFDHSVMUSA-N	560.648	3.200	0	40	KGAB	
CO[C@@H]1[C@H](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)O[C@@H](C)[C@H]1O	118915372	VPUNMTHWNSJUOG-KUWVUWTRSA-N	534.690	3.110	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222837324	CSKIPHAEPRKERZ-NRFANRHFSA-N	569.680	3.379	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	222852415	IMRQYACOUDMISS-AREMUKBSSA-N	523.655	3.156	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223284906	KIOVDJMOJDSLNH-BWKNWUBXSA-N	533.650	3.386	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223358731	HMUCMGVKZPTMQY-FQEVSTJZSA-N	533.453	3.299	0	40	KGAB	
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)c(C)n1-n1cnnc1	223924580	AGNMGBPSMYHJJU-RPBOFIJWSA-N	500.632	3.417	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223993015	WSMIKBDTEIEEQS-SFHVURJKSA-N	540.082	3.457	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224243269	BGQORFTWPLZHRD-FQEVSTJZSA-N	524.481	3.467	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1	224396782	VYOIAARDYDRVDA-UHFFFAOYSA-N	584.160	3.252	0	40	KGAB	
COc1ccc(N(CCCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)S(C)(=O)=O)cc1	224412335	QUKDBTNUBAPAAY-UHFFFAOYSA-N	539.676	3.063	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224801660	DYMQPQGDMAQEHG-KRWDZBQOSA-N	513.035	3.035	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224957606	OPXNXJAEEDILSY-QFIPXVFZSA-N	503.665	3.083	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225050920	RWBWEQRKLIZWBU-GOSISDBHSA-N	524.481	3.201	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225371977	LHWHARBRTRMJLL-JOCHJYFZSA-N	510.056	3.448	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225712335	VVNQBTGCYBBPML-QFIPXVFZSA-N	517.648	3.294	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)cc1	257216802	CWDAKRCXSCDCOW-SANMLTNESA-N	536.094	3.363	0	40	KGAB	
COCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3C)cc2)C1	408576358	GPCHKIALXRCOIN-QGZVFWFLSA-N	518.408	3.281	0	40	KGAB	
COc1cccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1	408681856	JOYPVUMTCUIHDC-KJJIFOOQSA-N	510.546	3.458	0	40	KGAB	
COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409159539	NJFSVRRHNHNAJY-FQWZWQHVSA-N	637.780	3.155	0	40	KGAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N[C@H](CN1CCOCC1)c1ccccc1	643558982	XYTJRGRMEAWNMM-MUUNZHRXSA-N	548.728	3.180	0	40	KGAB	
CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)Cc2ccccc21	643561522	QGFQSOJDZBHPBJ-UHFFFAOYSA-N	557.713	3.365	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	680792	CXVXFRBPDXZREU-VNSJDZJPSA-N	525.627	3.255	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@H]1c1ccc(OC)cc1	2784074	GFFXENPVCVBNBC-GJFKPFFXSA-N	514.607	3.219	0	40	KGAB	
O=C(COc1ncnc2scc(-c3ccccc3)c12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	3329696	MNEAFLBLUFBBOA-UHFFFAOYSA-N	510.597	3.397	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	8443360	GQFQLKVNXCMYFV-KEBMYNNESA-N	574.396	3.132	0	40	KGAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	10041614	JQBMQNHBEZYJTC-WUXMJOGZSA-N	525.587	3.074	0	40	KGAB	
Cc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)n1C[C@H]1COc2ccccc2O1	12590199	QNIMGDLNBRDSDH-KRWDZBQOSA-N	518.975	3.285	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O	12869701	CUTOLBXTRSOVQN-LMKMVOKYSA-N	508.571	3.111	0	40	KGAB	biogenic
CCOC(=O)c1oc2ccccc2c1NC(=O)COC(=O)CSc1nnnn1-c1cc(C)ccc1C	13165311	BDXDTDJMIJVAGW-UHFFFAOYSA-N	509.544	3.476	0	40	KGAB	
O=C(OCCOc1ccc(Br)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	15152885	CHUIVTQELOZTIR-UHFFFAOYSA-N	504.786	3.359	0	40	KGAB	
C[C@H]1C[C@@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)C1	20051022	FJJZUMNXQCCKIS-KDURUIRLSA-N	514.530	3.475	0	40	KGAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	35828095	NTGOAKKICKTSBY-CPBHOCDRSA-N	519.561	3.294	0	40	KGAB	
COc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2NC(=O)Cc2ccccc2)cc1OC	98049278	YPGACWQENHOGCN-UHFFFAOYSA-N	532.622	3.178	0	40	KGAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(Br)cc1	101257352	QFVWUACWUCVRMY-IMIIHFCZSA-N	536.357	3.462	0	40	KGAB	
O=C(O)CC[C@H](NC(=O)/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1)C(=O)O	102941903	RKAQIVUVPZFBHG-JECJHWOISA-N	539.548	3.139	0	40	KGAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1sc2c(c1C(=O)OC)CCCCC2	103093699	PBOAMFKYORXBLK-UHFFFAOYSA-N	562.641	3.179	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@H]3[C@@H]([C@H](O)c4ccc(Cl)cc4)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC	103515618	WTUMFIBVVMVIOG-OFBRLNSMSA-N	562.022	3.054	0	40	KGAB	
COc1ccccc1NC(=S)NC(=O)COc1ccc(OCC(=O)NC(=S)Nc2ccccc2OC)cc1	104829063	RZDQGMWGGXUNJO-UHFFFAOYSA-N	554.650	3.488	0	40	KGAB	
Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@](Cc2ccccc2)(C(=O)O)N[C@H]3c2cccc(O)c2)c([N+](=O)[O-])c1	110564476	HKDBSVKMNUWTEH-GIRPNKPCSA-N	501.495	3.125	0	40	KGAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(F)cc1	113515369	XVFLLKLKMVYELD-UHFFFAOYSA-N	524.571	3.017	0	40	KGAB	
CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C/[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O	150357979	ZVTDLPBHTSMEJZ-AIYSODCISA-N	731.844	3.144	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	216126270	DOAODUJFOPTHNU-UHFFFAOYSA-N	607.682	3.470	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222842240	QSIANIUWYJHIQM-DEOSSOPVSA-N	503.665	3.428	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222852852	SXQLNHKZRWOKRH-HHHXNRCGSA-N	537.682	3.464	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223032963	MDQKFBBHXVKPNB-LJQANCHMSA-N	510.454	3.077	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223344339	OXDBLEXOXCBWEQ-LJQANCHMSA-N	546.473	3.330	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	223588262	GILSNQMMSSRMTM-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224056800	MKSXZUUIGPYROI-FQEVSTJZSA-N	531.675	3.336	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224219464	LJGBNEWBMGBZAZ-QFIPXVFZSA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224858414	MMQQJUJKSASNEC-INIZCTEOSA-N	528.444	3.298	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1	225439110	TUYALICGZQTPQC-UHFFFAOYSA-N	565.714	3.234	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225461173	KTHXLRLVBOQBRZ-MRXNPFEDSA-N	528.444	3.298	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	225565010	CKSVHNGNLVMIAA-SANMLTNESA-N	565.692	3.308	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260909111	QIWIZXQUHRXZGY-OAQYLSRUSA-N	561.701	3.202	0	40	KGAB	
CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C/[C@@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@H]2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O	332043522	ZVTDLPBHTSMEJZ-OPLWISGISA-N	731.844	3.144	0	40	KGAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc(C(=O)OC)c1	408583627	IUHQWMGVPBXWQB-UHFFFAOYSA-N	524.551	3.029	0	40	KGAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC(=O)OC)c(Br)c3)c2=O)=N1	409034372	HKACVFXLXDZMHD-JPFXZVHCSA-N	571.449	3.113	0	40	KGAB	
Cc1nccn1CC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](Cc2ccccc2)NC(=O)C1	643556936	RMMHVGKQPVHWSU-HSZRJFAPSA-N	538.048	3.004	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	680332	YRLGGQGBRXSHAV-WNOSOOIWSA-N	521.595	3.110	0	40	KGAB	
CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	1374857	IESGVMLNQKEEEQ-HSZRJFAPSA-N	513.558	3.476	0	40	KGAB	
CCOc1ccc(OCc2nnc(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)n2-c2ccc(Cl)cc2)cc1	8685293	NKWPLLSQCFEXET-QGZVFWFLSA-N	537.063	3.294	0	40	KGAB	
Cn1cccc1[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21	12480340	CDGIQQXIUWCGPK-FQRUVTKNSA-N	521.021	3.489	0	40	KGAB	
COC(=O)C1=Cc2c(OC)cc(OC)c(OC)c2[C@@H](c2cc(OC)c(OC)cc2OC)[C@H]1C(=O)OC	17176725	YHZOHVLWMUBGAD-GGAORHGYSA-N	502.516	3.229	0	40	KGAB	
CN1[C@@H](CCC(=O)NCc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cccc(OC(F)(F)F)c1	96536585	XJEYPZOJYCFWDY-FJIJXJHWSA-N	504.553	3.055	0	40	KGAB	biogenic,in-vitro
Cc1cc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2sccc2C)ccc1-n1cnnn1	100335998	VJYKNGVELPEFFQ-RLWLMLJZSA-N	571.667	3.155	0	40	KGAB	
O=C(CCCCCn1c(=O)c2sccc2n(CC(=O)NC[C@@H]2CCCO2)c1=O)NCc1ccccc1Cl	101319073	FFLKKHQBJRHPKQ-IBGZPJMESA-N	547.077	3.050	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(Oc4ccccc4)cc3)S(C)(=O)=O)CC2)cc1	113633619	RDQRFEFNXJUOHU-UHFFFAOYSA-N	543.667	3.086	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222530211	ZSZSSNFKSQJPDO-HXUWFJFHSA-N	510.056	3.447	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222919100	GEORXEQEBGWGDM-JOCHJYFZSA-N	524.083	3.489	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223050479	WWZSHEDIPVRHFL-HNNXBMFYSA-N	530.872	3.422	0	40	KGAB	
COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1OC	223179702	MGOBRXAWSXDUHE-MUUNZHRXSA-N	563.670	3.474	0	40	KGAB	
COC(=O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1	223208332	XKUGSGRFWDDRBJ-LOSJGSFVSA-N	505.644	3.354	0	40	KGAB	
COc1cccc(OCCNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1	223586645	RUVGHQKJNGJPAI-UHFFFAOYSA-N	514.600	3.411	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223713403	HUEDWFGCXHYTFE-IBGZPJMESA-N	509.072	3.123	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224262512	VWNRCYHVZYDGAI-JOCHJYFZSA-N	503.665	3.493	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)N(C)C)c1	225489481	SQLRWAXNPPCLQB-QFIPXVFZSA-N	502.681	3.167	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	225504774	SQJRHJNGGJNDSK-AREMUKBSSA-N	507.656	3.456	0	40	KGAB	
Cc1n[nH]c(C)c1CCC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1	257244873	INECAVDVBHBKOH-RDPSFJRHSA-N	502.059	3.073	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCC2)cc1	260801950	QUNUHTHMXGQRPM-HXUWFJFHSA-N	518.655	3.223	0	40	KGAB	
Cc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260902461	OWYBYHUGSRWPTE-OAQYLSRUSA-N	531.675	3.459	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	408630883	XNKNRGYMFGFWIE-UHFFFAOYSA-N	524.599	3.037	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1cccc2ccccc12	408918381	JULGPTAAGIAYOF-OFCKJYIJSA-N	528.586	3.415	0	40	KGAB	
COc1ccc([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	409024479	YTZRRVLWRAZQDG-COZQUIORSA-N	544.633	3.186	0	40	KGAB	
COc1ccc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccccc43)c(=O)n21	409116483	VGIJEYICFBTHBV-HOGKFDNTSA-N	538.025	3.195	0	40	KGAB	
COc1cc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CC(C)C)ccc1OCC(N)=O	524731986	RWGDDKPIVVYFRN-VWLOTQADSA-N	502.571	3.370	0	40	KGAB	biogenic
Cc1cncc([C@H]2CCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)n1	643558117	CVLBSADEEHLVON-RUZDIDTESA-N	505.663	3.452	0	40	KGAB	
COc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2=O	937793	QYAGWVWOTKEQMI-HNNXBMFYSA-N	502.479	3.404	0	40	KGAB	
COc1cc(CN(Cc2cccs2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc(OC)c1OC	1223452	LRSZWXOLYKKHQM-UHFFFAOYSA-N	540.685	3.415	0	40	KGAB	
O=C(Cc1ccccc1)N[C@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	2140379	SCCKZWQXJMVFBP-TWOQFEAHSA-N	513.878	3.197	0	40	KGAB	biogenic
COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2cc1OC	6239480	KBWGHIWJNVGDMS-VWLOTQADSA-N	547.616	3.177	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)C(=S)NC[C@H]1CCCO1)OCCO3	6445976	GZMLCCXZEGGAER-LJQANCHMSA-N	509.584	3.084	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)o2)cc1	6512045	CTTSOWAAHSOLJV-UHFFFAOYSA-N	503.606	3.456	0	40	KGAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1	6860678	PILQFNQOUMENQU-XMSQKQJNSA-N	525.606	3.209	0	40	KGAB	
C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	12634613	IANHDJFMDOBHQE-LEWJYISDSA-N	512.676	3.476	0	40	KGAB	
Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	13144907	PQPVJCNUOHOMAL-UHFFFAOYSA-N	519.963	3.120	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCCCCN3C(=O)c4ccccc4C3=O)cc2)C[C@@H](C)O1	16711679	HIOXYXZAKHVEMV-KDURUIRLSA-N	513.616	3.280	0	40	KGAB	
COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=S)NCCCN2CCOCC2)cc1	19825410	MXUPVUIGQOKYIO-UHFFFAOYSA-N	510.660	3.144	0	40	KGAB	
Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1C	19826636	QJQLYCFURFHEGE-IGKIAQTJSA-N	513.646	3.218	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(F)cc1	20043250	MYVOLDWGAANGFK-UHFFFAOYSA-N	506.581	3.206	0	40	KGAB	
Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)c1	20107909	KQYQYCASTXSDHY-UHFFFAOYSA-N	517.633	3.079	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)CC2)cc1	32988031	XMAAKNIWZJDSJR-UHFFFAOYSA-N	501.026	3.182	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1	34930284	BBNJMLBQFTUUIM-YJADQXIJSA-N	507.568	3.494	0	40	KGAB	
CCCCCCOc1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1	35360974	SAIBZJRVPYUMMD-NQUGZWMISA-N	524.563	3.108	0	40	KGAB	
O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc(=O)n3nc(-c4cccc(F)c4)sc3n2)CC1	35535995	BTUOMCNLVWFKIK-UHFFFAOYSA-N	513.982	3.334	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2)cc1Cl	59838604	DACNXEUXNOGFQB-HXUWFJFHSA-N	570.133	3.240	0	40	KGAB	
O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)N1CCC(Cc2ccccc2)CC1	72329715	ZZPCARNVTJGENH-UHFFFAOYSA-N	501.543	3.273	0	40	KGAB	
O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	97979411	ZCCWCRALNSOPLS-OQKWZONESA-N	603.744	3.390	0	40	KGAB	
Cc1c2c(cc(=O)n1N1CCOCC1)[C@@H](C(=O)Nc1ccc(Br)cc1)NN(c1nc3ccccc3s1)C2=O	98042796	CEEGXPURRABQOB-QHCPKHFHSA-N	595.479	3.342	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OCC)ccc2[nH]c1=O	100375375	MMIZDBVLKMKJJU-QHCPKHFHSA-N	548.600	3.359	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223224942	BPVOYDYDCCEUIF-HHHXNRCGSA-N	537.682	3.233	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223300415	SNPYDQFOKUANAP-LJQANCHMSA-N	504.411	3.452	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223440036	SKNJLPNXWLKRDP-HXUWFJFHSA-N	519.664	3.194	0	40	KGAB	
COc1cccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)c1	224285735	MODJHAKZWQPELV-UHFFFAOYSA-N	587.720	3.179	0	40	KGAB	
COc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)cc1	224519760	AEBNVKTVAFBNOG-RUZDIDTESA-N	512.584	3.164	0	40	KGAB	
CSc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1C(=O)N1CCOCC1	224834182	PRAAIVDBQRLTJU-UHFFFAOYSA-N	503.690	3.345	0	40	KGAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)s1)c1ccc(Cl)cc1	225299619	WBNLAAPBZCANLE-UHFFFAOYSA-N	528.037	3.029	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225585960	ZFVTYFSCZCMBIK-HHHXNRCGSA-N	535.666	3.350	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225585991	ZFVTYFSCZCMBIK-MHZLTWQESA-N	535.666	3.350	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1	260802785	PUPHHDKZJPKRSK-LJQANCHMSA-N	549.665	3.475	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260869579	AUGYNNKSLMZFSD-HXUWFJFHSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1NC(=O)c1ccc(Cl)cc1Cl	408590939	HGNPWCDCXGQOBQ-UHFFFAOYSA-N	502.420	3.255	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1	408831050	UWGJXGOSIVSKTA-BQKWAYIGSA-N	536.606	3.051	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(OCC(=O)O)c(OCC)c4)c(=O)n32)cc1OCC	408936805	GDPFCVUGLYDKGE-VPVLBGOXSA-N	708.527	3.282	0	40	KGAB	
COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O	524729765	IQYIGNPKWPCSTH-XDBZFTIUSA-N	547.564	3.214	0	40	KGAB	biogenic
Cc1cc(=O)n(CC(=O)N2CCO[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)c2c(C)cccc12	643557919	ZSBRWRLYKYVRKP-WJOKGBTCSA-N	531.653	3.480	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2cccnc2)[C@@H](C(=O)NC2CCCC2)c2c[nH]c3ccccc23)c1N	6475113	PSHPPFHYODHJCS-JOCHJYFZSA-N	517.615	3.143	0	40	KGAB	
CSCC[C@@H](NC(=O)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(C)C)C(=O)O	8790011	YOHLJEZFGKWWJR-NHCUHLMSSA-N	535.707	3.419	0	40	KGAB	biogenic
CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3cc(C)ccc3C)CC1)C2=O	12935968	OILIPICCESAAHW-UHFFFAOYSA-N	532.707	3.053	0	40	KGAB	
COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	20762678	TXJYMBKKUNROPH-GBRARVNLSA-N	506.562	3.385	0	40	KGAB	biogenic
CCCn1nnnc1NC(=S)NC(=O)/C=C/c1cc(Br)cc(Br)c1OC	22827757	LWLUHSHCGSVJPB-SNAWJCMRSA-N	504.208	3.143	0	40	KGAB	
COc1ccc([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	70705879	QVFXLCOUPPJSPT-DPPGTGKWSA-N	582.569	3.317	0	40	KGAB	biogenic
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1OC	100284473	IHBHDXTVQKMLKN-JOCHJYFZSA-N	541.605	3.427	0	40	KGAB	
O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@@H](c1ccco1)N1[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H](c3ccco3)N21	100391869	XRSDKYOLHVCHLM-GNPXQVHSSA-N	534.528	3.318	0	40	KGAB	
COC(=O)c1cc([C@@](O)(C(=O)OC)C(F)(F)F)c(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)s1	105606060	VDTOCKWNBAHEGH-VVRHWYBXSA-N	534.578	3.487	0	40	KGAB	
Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21	222773584	VNTNKQCLZIZJFL-NDEPHWFRSA-N	563.676	3.311	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223224287	OURXPGMRKLNURX-GOSISDBHSA-N	527.062	3.426	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223467270	FCGIBZPXAXRUOJ-VWLOTQADSA-N	511.619	3.368	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224540154	OMWLNHCNVMPTKO-DEOSSOPVSA-N	501.649	3.327	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224691568	XQJHNPCKXJZZBV-FQEVSTJZSA-N	517.648	3.213	0	40	KGAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225055411	IKPSNOMNOVDKGQ-SFHVURJKSA-N	571.481	3.043	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225205381	UFCBTBCTPZEGBA-OAQYLSRUSA-N	540.082	3.457	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225272987	RVLITDJEWHRVCQ-QHCPKHFHSA-N	520.671	3.389	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	225505806	RJFVYZBDAYLTOT-SANMLTNESA-N	523.655	3.237	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225519962	RELIXOJFGYKPMO-AREMUKBSSA-N	565.692	3.390	0	40	KGAB	
CC(C)(C)OC(=O)NCCCOc1ccc(C(=O)N(Cc2ccccc2)C[C@@H]2C[C@H](O)[C@H](O)[C@H]2n2cnc3c(N)ncnc32)cc1	257324773	WQCHYGOKXWMCOW-QSLMFXOGSA-N	631.734	3.328	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc2c(c1)OCO2	408702544	BNMRQSYBJNRQRA-UHFFFAOYSA-N	531.612	3.401	0	40	KGAB	
Cc1cc(I)ccc1NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408703128	DSWIIGMSAMRVJX-CYBMUJFWSA-N	516.357	3.164	0	40	KGAB	
COc1ccc(NC(=O)CN(c2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)cc1OC	408783736	QCJOXVOLMYBVIR-UHFFFAOYSA-N	536.610	3.336	0	40	KGAB	
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(OCC)c1	409022875	HJFNZNBZDQULLQ-LPUNTEDQSA-N	574.659	3.196	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(I)c1OCC(=O)OC	409034262	NJWDUTIAOWKMCS-WNOSOOIWSA-N	662.502	3.353	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(Br)cc1	409116534	VKVSMLFTLUCWDJ-UHFFFAOYSA-N	506.378	3.377	0	40	KGAB	
O=C(O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br	409207901	CISPSZXSRCNWPW-VIZOYTHASA-N	526.702	3.236	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cccc(C)c2)c1	409383103	ULCAJXIOFKGNBQ-PKTZIBPZSA-N	507.495	3.487	0	40	KGAB	
O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C(=O)c1ccccc1)CC2=O)NCCN1CCCC1	514287343	TUYHWJRQXJZXLB-QFYDASNSSA-N	544.696	3.344	0	40	KGAB	
O=C1N[C@H]2CCN(CC(=O)N3CCc4ccccc43)C[C@@H]2CC=CCC2(CCOCC2)C(=O)N[C@H]1Cc1ccccc1	2037879333	OODQPEAEZCTQBH-AWCRTANDSA-N	570.734	3.257	0	40	KGAB	
O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1)NC1CCCCC1	923602	JWLJRUONAXZILK-UHFFFAOYSA-N	541.699	3.496	0	40	KGAB	
CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1	5004614	JQUHMSXLZZWRHU-UHFFFAOYSA-N	512.423	3.087	0	40	KGAB	biogenic
COC(=O)CC[C@H](NC(=O)[C@H](CCCCN)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OC	5460873	SGEILDBGNWFJCW-ZEQRLZLVSA-N	571.627	3.071	0	40	KGAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2cccs2)c(C)c1	12711256	QOQFEAZEGLMHRL-QRWLVFNGSA-N	513.645	3.186	0	40	KGAB	
CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)cc1	100976615	RZNIMCRBLOMKRS-UHFFFAOYSA-N	563.727	3.393	0	40	KGAB	
C[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	102877107	DHGAIEUARMFHHV-FQEVSTJZSA-N	542.652	3.067	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	109153263	WQKPAQPFBXYPIG-PTEDIONKSA-N	587.448	3.307	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223345131	IDWXECJVLPEWSA-IBGZPJMESA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223469368	YHKGDXPPMGAQQJ-AREMUKBSSA-N	541.645	3.377	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223818962	QROGOFKUQKMUBP-KRWDZBQOSA-N	536.050	3.311	0	40	KGAB	
CSc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C(=O)N1CCC(C)CC1	224318695	UHHIBGLRGKLMBO-UHFFFAOYSA-N	581.782	3.422	0	40	KGAB	
COc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccccc1	224361983	RACWHWNFTYGCEE-UHFFFAOYSA-N	587.720	3.260	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2)cc1OC	224373266	VWHVKMGDDWGFPK-UHFFFAOYSA-N	617.746	3.269	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225184520	PITOCGRYRHUYBE-HSZRJFAPSA-N	531.675	3.256	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225662678	XIAQRXYZFOBMQN-DYESRHJHSA-N	503.596	3.082	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1OC	260746345	RIXSROCWDCHQFE-SKCUWOTOSA-N	579.675	3.215	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1	408589481	FUHZOARBFVEQCO-QFIPXVFZSA-N	512.584	3.327	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc(C(=O)OC)c1	408625043	HWHVFFLHNTXXTR-UHFFFAOYSA-N	558.540	3.004	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	408845354	GEODPLCHCSXWJO-RWTNITNYSA-N	506.580	3.314	0	40	KGAB	
COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OCc1ccc(C(=O)O)o1	409385005	HMAJWPCNXJIRNI-ZDLGFXPLSA-N	509.446	3.236	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409390955	WOMJWJCHTRGEGS-UUALVTFQSA-N	578.650	3.154	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(F)cc2)CC(=O)N[C@@H](CC(C)C)C1=O	643913309	QGZDRADSZQZRHI-DQEYMECFSA-N	554.663	3.183	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)o1	888604	WKASRFZEONSXFD-CUNXSJBXSA-N	576.585	3.175	0	40	KGAB	
COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccccc2N2CCOCC2)cc1	3245149	QXBBWHGCDMWSJN-AREMUKBSSA-N	507.612	3.286	0	40	KGAB	
COc1ccn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)n1	4934529	SWEXKOHXKJATQA-CRJMXQGDSA-N	570.554	3.458	0	40	KGAB	
COc1cc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)ccc1O	6134113	BUHKZQQXAAEBCH-OAQYLSRUSA-N	529.594	3.228	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2cc(C)c3ccccc3n12	8687862	KAPVEAWAULIGRY-UHFFFAOYSA-N	511.629	3.251	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2)c2ccccc2OC)cc1	19932509	KNUQEKJLILLKGP-UHFFFAOYSA-N	506.584	3.401	0	40	KGAB	
Cc1cc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2cc1C	19940838	MXEWEBIIURBZMK-SHQCIBLASA-N	513.646	3.218	0	40	KGAB	
Cc1ccc(CN(CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	20030684	YNOVNASRTWMVOB-UHFFFAOYSA-N	529.684	3.061	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)CC1	60028793	IKKRJWVSYZVVFU-UHFFFAOYSA-N	536.492	3.348	0	40	KGAB	
COC(=O)c1cc(C)ccc1NS(=O)(=O)c1ccc(CNC(=O)c2cnn3cccnc23)c(Cl)c1	62633071	YDHCKJGTTMORTI-UHFFFAOYSA-N	513.963	3.209	0	40	KGAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1	95570516	VDVWCQZRWRGTRE-WOJBJXKFSA-N	547.674	3.371	0	40	KGAB	
COC(=O)c1ccc2c(=O)n(NC(=O)c3sc(=S)n4c3nc(O)c3ccc(C(=O)OC)cc34)c(=S)[nH]c2c1	100223125	DAAYNVFUSZTZHO-UHFFFAOYSA-N	569.602	3.314	0	40	KGAB	
Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C	102245399	IFEJMTASIUWNDA-LJAQVGFWSA-N	553.707	3.366	0	40	KGAB	
CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)/C=C/C(=O)OCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)C1	105529227	PFUCFTQFWULNLR-OJJADVQNSA-N	502.652	3.483	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@H](Cc2ccccc2)C(=O)NCCCO)cc1	223251114	YWQQSQWAGAMXDQ-SSEXGKCCSA-N	593.746	3.207	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223966774	NQGPIGSUYYQSIX-FFZOFVMBSA-N	504.425	3.034	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224746550	RLUJZTCQIXVYNY-FQEVSTJZSA-N	529.659	3.356	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225460773	MDYPOHAEVYEVBP-QGZVFWFLSA-N	510.454	3.157	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225636576	ZHYUWBYOTKNDFH-TZRRMPRUSA-N	508.018	3.367	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2nc1O)N(Cc1cccs1)C[C@H]1CCCO1	253501331	WVTXCMQXXPNPIZ-HOYKHHGWSA-N	540.646	3.423	0	40	KGAB	
COc1cc(-n2cc(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c3ccccc3c2=O)cc(OC)c1OC	257199287	YHKLEOFQEKTBHP-RBUKOAKNSA-N	527.577	3.438	0	40	KGAB	
Cc1cc(F)ccc1S(=O)(=O)N1CCC(COc2ccc(F)cc2)(CC(=O)N2CCOCC2)CC1	257258023	KSBQDRFDIIUBSB-UHFFFAOYSA-N	508.587	3.372	0	40	KGAB	
COc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260704354	AIYNDRRUUPHBPF-LJQANCHMSA-N	507.628	3.322	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1	260828970	ZVHRGYHJRLFJSX-OAQYLSRUSA-N	515.676	3.490	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261049437	ZUVRWTNWWCXDMN-IRXDYDNUSA-N	524.039	3.167	0	40	KGAB	
Cc1cccc(N2CCN(C(=O)CN(c3ccc(I)cc3)S(C)(=O)=O)CC2)c1C	408620099	MWUKOYVEFXIGAR-UHFFFAOYSA-N	527.428	3.023	0	40	KGAB	
COC(=O)C(=Cc1cc(I)c(OCc2ccc(C(=O)O)cc2)c(OC)c1)C(=O)OC	409073624	WNTNXZXYUZTHHP-UHFFFAOYSA-N	526.279	3.306	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409104771	FJPDZJXRZOERAL-KMBIYUNPSA-N	551.665	3.138	0	40	KGAB	
COc1cc(C(=S)N2CCOCC2)cc(I)c1OCC(=O)Nc1ccc(F)cc1	409250540	MUIUROFDBRMLAD-UHFFFAOYSA-N	530.359	3.464	0	40	KGAB	
COc1cccc(NC(=O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)c1	409380402	MKFVIOGYIAUJHS-RRPNLBNLSA-N	639.566	3.037	0	40	KGAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)Cn2ccc(C(F)(F)F)n2)CC(=O)N1	643559118	MRDGOLRRIQNCBO-SFHVURJKSA-N	543.974	3.127	0	40	KGAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCc2cccc(CN3CCOCC3)c2)CCC(=O)N[C@@H](c2ccccc2)C(=O)N1	643572104	NOLZKWWDKOXKEU-JHFJJOSTSA-N	655.796	3.105	0	40	KGAB	
COc1ccccc1CNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3cc(C)n[nH]3)N2C1=O	2967363	CJKQNMZVFZDLJP-HXUWFJFHSA-N	545.625	3.154	0	40	KGAB	
Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCO4)c2)c(=O)n(-c2ccccc2)n1C	3301449	QCDYAWJMSSMNCL-UHFFFAOYSA-N	520.567	3.291	0	40	KGAB	
CC(C)C[C@@H](C(=O)N1CCOCCOCCN(C(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)CCOCCOCC1)N1C(=O)c2ccccc2C1=O	4018419	DJYCOPLYAFDRMC-AQOUDTPCSA-N	748.874	3.145	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)S(=O)(=O)c1cccc2nsnc12)OCCO3	6445345	CLXJTHBWBVXWEO-UHFFFAOYSA-N	521.580	3.090	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)Cn2nc(-c3ccncc3)nc2SCC(=O)Nc2nccs2)cc1	6599893	QGPROQXNITWYQA-UHFFFAOYSA-N	523.600	3.343	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1	10330079	GTMZVQWQONLGDI-INIZCTEOSA-N	502.058	3.472	0	40	KGAB	
CSCC[C@H](NC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1)C(=O)N1CC[C@]2(O)CCCC[C@H]2C1	11867023	ZYUIOQKHOLFHGB-FBIATWESSA-N	516.660	3.180	0	40	KGAB	
CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)CC2=O)cc1	13135904	FXQIFWTVKYBNBM-GOSISDBHSA-N	501.605	3.260	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccccc2)c1	20037026	LDQOMQWBPRSONK-UHFFFAOYSA-N	506.584	3.401	0	40	KGAB	
CC[C@H](c1nnnn1Cc1ccccc1)N(CCN1CCOCC1)Cc1cc2ccc(C)c(C)c2[nH]c1=O	20109410	MMMHKXLVBNWJDN-AREMUKBSSA-N	515.662	3.465	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ccccc2F)CC1	22246904	SNKRPAWVILBSIT-QHCPKHFHSA-N	511.619	3.381	0	40	KGAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)cc1Cl	37021535	FXWSYQNSYQHVDY-NVXWUHKLSA-N	510.012	3.051	0	40	KGAB	
COC(=O)Cn1c2c(sc1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)CC(=O)N2c1ccc(OC)cc1	66087789	LZTKPOJXWTZEMP-KRWDZBQOSA-N	514.556	3.318	0	40	KGAB	
Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21	70700882	UMUAFTZLJPYUAB-VXVLLVOOSA-N	545.979	3.246	0	40	KGAB	biogenic
CCCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(OC)c(OC)c2)N2N=CC=C[C@H]32)cc1	101039231	IQRWDUBMTZPONR-HVHOJJEHSA-N	531.565	3.258	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)N3CCCc4ccccc43)cc2)cc1	103096148	KSKAZKQDMQOIGW-UHFFFAOYSA-N	551.621	3.372	0	40	KGAB	
CN1CCN(CCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1	113631987	XOIWECFIBWNWQB-UHFFFAOYSA-N	533.016	3.308	0	40	KGAB	
CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1	138622153	OGZOXZMLMVJYRZ-INIZCTEOSA-N	503.349	3.469	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)n2-c2cc(OC)ccc2OC)cc1	150387565	ZXTBYHMFRROIEH-UHFFFAOYSA-N	660.804	3.136	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](n2nc(/C=C/c3ccccc3)c(=O)n(-c3ccccc3)c2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	150388927	YKNLPMQYIFSETN-GKIAMQPXSA-N	637.667	3.189	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	222459711	BGMRWIFMIKQTSW-WZONZLPQSA-N	507.628	3.322	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCCCOC)cc1	222792370	TVWCAUROVLGSIL-LJQANCHMSA-N	524.083	3.141	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222799081	SYEBGCDGRSIJQI-FQEVSTJZSA-N	525.627	3.062	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222982515	RJNACNHGLBUFIU-HXUWFJFHSA-N	510.454	3.077	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223208934	RJGJMAHGYITKIQ-SFHVURJKSA-N	540.082	3.457	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223247123	IDKXXFOVUWWCMW-SJORKVTESA-N	550.475	3.316	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223611582	QVJQZJYGVRMZQO-QGZVFWFLSA-N	510.454	3.077	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224685984	BLWWKOXFPCFSBD-FQEVSTJZSA-N	506.024	3.064	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224758847	QCVMOMMTITVLPR-DEOSSOPVSA-N	519.639	3.374	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224964398	MQILQNAWSDFJQY-HNNXBMFYSA-N	544.457	3.432	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224993133	XKMAVSADZOKGOQ-JOCHJYFZSA-N	514.692	3.208	0	40	KGAB	
COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	229996267	PESAXFZMUHTCOE-JPPUBGEISA-N	528.561	3.425	0	40	KGAB	
CC(C)n1nccc1C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCOCC2)C1	257227105	FNQOYUXHGIWXJO-AVRDEDQJSA-N	519.440	3.385	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408827715	LXSLIEXEKXAGNZ-GXPYYPFNSA-N	571.051	3.321	0	40	KGAB	
O=C([C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)CC1	408861981	HBVNUODGVAHMFQ-MUUNZHRXSA-N	567.733	3.232	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	409103557	CIXDMOXKBPOCBR-UOCRBVKVSA-N	564.645	3.355	0	40	KGAB	
CCOC(=O)[C@@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br	409402506	VZDJATNJSXCYLO-YUSFRKCESA-N	521.320	3.252	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(F)cc3)C2)ccc1OCCCn1cc(C)cn1	585280761	SHJVZELZRCIWST-GDLZYMKVSA-N	540.636	3.283	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1	6074994	JZSRWXNNYITSAY-VWNXMTODSA-N	524.597	3.151	0	40	KGAB	
COc1ccc(Cn2c(=O)c3oc4ccccc4c3n(CC(=O)Nc3ccc4c(c3)OCCO4)c2=O)cc1	9116600	GOTCAOORTZXKPE-UHFFFAOYSA-N	513.506	3.376	0	40	KGAB	
O=C(CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	9129078	QXCXHLOZDQZWRF-ZEQRLZLVSA-N	502.571	3.229	0	40	KGAB	
CCCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	9390808	OMWAQKWBOKNFON-UHFFFAOYSA-N	522.675	3.458	0	40	KGAB	
COc1ccc(CCNC(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)cc1OC	12924694	KVYAUDZFBFRSIV-HSZRJFAPSA-N	524.643	3.489	0	40	KGAB	
O=C(O[C@H](C(=O)NCc1ccco1)[C@@H](OC(=O)c1ccccc1)C(=O)NCc1ccco1)c1ccccc1	18268622	JZPXVJAMVINLFN-PSWAGMNNSA-N	516.506	3.256	0	40	KGAB	
CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(CC)cc2C(=O)N(C)Cc2ccccc2)CC1	67336966	WQEAZDORGJISJI-UHFFFAOYSA-N	511.648	3.085	0	40	KGAB	
CC(C)C[C@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]21	70712278	FOVYMHIGTUUOLV-VWONWBEMSA-N	534.572	3.465	0	40	KGAB	biogenic
COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2ccc(F)cc2)cc1	97985050	FMVJBJVXXFPVSU-UHFFFAOYSA-N	598.682	3.326	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(I)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	100065734	KJXNUXFPWALMME-IOKRJLGCSA-N	604.422	3.140	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	100298159	LCFTXSGTTZXZQF-QFDNUGPTSA-N	580.659	3.148	0	40	KGAB	
CCc1c(N(C=O)c2ccccn2)ccc2c1N([C@H](C)C(=O)O)[C@H](CNc1ccc(C(=N)N)cc1)N2C	101396082	HCXMGQPUAJUIRZ-MZNJEOGPSA-N	501.591	3.390	0	40	KGAB	
CN1CCN(CCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)CC1	113629129	BYZKNQJXMDOXJX-UHFFFAOYSA-N	533.016	3.308	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	222507988	PWYUROVPXUKOQH-VWLOTQADSA-N	511.619	3.286	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222891420	WWELLKUPAQYDED-QFIPXVFZSA-N	510.056	3.301	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223166420	QCSRCPXEKJHYPC-HKBQPEDESA-N	624.779	3.145	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	223412027	VTYKULGMGFKODT-HSZRJFAPSA-N	503.665	3.412	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223420586	FECLPQLZMCBNME-QFIPXVFZSA-N	507.628	3.322	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223992961	WSMIKBDTEIEEQS-GOSISDBHSA-N	540.082	3.457	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224080565	KSXRIMMHQBWNAJ-QGZVFWFLSA-N	503.596	3.082	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cccc(OC)c3)Oc3ccc(C)cc32)cc1	224517292	FFNBWCYCLGAZQE-VWLOTQADSA-N	512.584	3.164	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224798986	ROIXPRMYSIDTDW-OAHLLOKOSA-N	501.983	3.328	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1OC	224891858	WQBWWKSULSUVSF-UHFFFAOYSA-N	541.626	3.090	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2cc(C)ccc2OC)c2ccccc2O1	226056905	FPLWUBOLVNSLBZ-DEOSSOPVSA-N	540.594	3.175	0	40	KGAB	
Cc1noc(C)c1CCC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1	257204347	AUCPTJGWVDOGBC-RDPSFJRHSA-N	503.043	3.338	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260751231	PXCXSPHCSUIKOY-OAQYLSRUSA-N	503.665	3.492	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O	260926417	IVHFXWZHMMNOOD-KDOFPFPSSA-N	503.042	3.174	0	40	KGAB	
CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)CC1	408712519	BRLSKUFIGBXOML-UHFFFAOYSA-N	535.475	3.251	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@H]1c1ccccc1OC	409108404	XMJJBACYUKDQAB-DOIQENQNSA-N	530.444	3.468	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1	409160043	PGRXSPPZTPCTFU-VKHARKSUSA-N	639.730	3.182	0	40	KGAB	
COc1cccc(CCCNC(=O)[C@@H]2CCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)COc3ccccc3C(=O)N2)c1	643571482	BWBLGNHEAHPWMU-RQBSCEBTSA-N	729.875	3.138	0	40	KGAB	
O=C(OCc1cc(=O)n2cc(Br)ccc2n1)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12	3377571	DLZGSLUCWGWZRO-HTAPYJJXSA-N	518.364	3.230	0	40	KGAB	
COc1cccc(CN(C)C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)c1OC	13002845	KXSBHFHSTBZGIM-NRFANRHFSA-N	510.616	3.398	0	40	KGAB	
CCOc1ccc(CC2(CN3CCc4cc(OC)c(OC)cc4[C@@H]3C)C(=O)N(C)C(=O)N(C)C2=O)cc1	20112534	GYTOKEQPMBGCLR-SFHVURJKSA-N	509.603	3.301	0	40	KGAB	biogenic
COc1cc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)sc2cc1OC	38144556	IIBFWVPGIWBAMW-IBGZPJMESA-N	562.714	3.321	0	40	KGAB	
COc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1S(=O)(=O)NCCc1ccccc1	59852325	AANDMUPGVJYZOR-UHFFFAOYSA-N	571.721	3.321	0	40	KGAB	
CC(=O)Nc1ccc(NC(=O)CSc2nc(-c3ccccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)cc1	60133498	XBSLGJGWYADRRA-UHFFFAOYSA-N	524.990	3.037	0	40	KGAB	
CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	66148573	XKJGSYGGXPVGLN-UHFFFAOYSA-N	528.581	3.186	0	40	KGAB	
CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	98045703	PETFGOJNBLQADF-QFIPXVFZSA-N	569.665	3.435	0	40	KGAB	
COc1cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC(C)(C)C)c2ccccc2F)ccc1-n1cnnn1	100353410	NPDNQERDOCSXIT-AREMUKBSSA-N	557.590	3.244	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	108091491	DDTMNBHBXVOSJU-HZHYMEEXSA-N	567.664	3.024	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(OC)cc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1	222937494	PEFTZOZJSFMFRQ-QFIPXVFZSA-N	553.681	3.199	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223169566	GCXDWQLOEIDTTB-SFHVURJKSA-N	530.872	3.422	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	224034941	ZTIMTAQLFZUPSM-NRFANRHFSA-N	503.665	3.412	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224127655	WWVOWBCOUOQMEV-DEOSSOPVSA-N	501.649	3.327	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1OC	224220047	PXYHMHKVTYASBP-SFHVURJKSA-N	540.082	3.313	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224391605	XNBMKVNVVOUXSW-HSZRJFAPSA-N	547.649	3.229	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	225391834	IOUJNXHCCOSRQX-LEWJYISDSA-N	503.665	3.410	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225438073	MJEYGZUJJVUGBV-QFIPXVFZSA-N	585.508	3.433	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225639026	UUZOMAPAHLYPIW-HSZRJFAPSA-N	540.041	3.261	0	40	KGAB	
CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CN(C(=O)c3ccccc3Cl)CCO2)CC1	257250284	JLXGHQNZZSPHBR-VWLOTQADSA-N	506.430	3.448	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCN1CCOCC1)c1cc(Cl)cc(Cl)c1	408617501	BICQHXKMGIDABE-UHFFFAOYSA-N	530.474	3.344	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(OCC)cc1	408829443	NYXXXPVZNGCQAG-FCKOQQNDSA-N	506.580	3.122	0	40	KGAB	
CCCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	408992994	VMPKZZIJYKMENZ-IBGZPJMESA-N	500.402	3.487	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409016942	MDHQBPAHQBCNOB-ZSOQTWPFSA-N	617.474	3.041	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409094975	AQDXKOZBZIYNNQ-KMBIYUNPSA-N	535.666	3.438	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)c(C)c3)C2)ccc1OCCn1ccnc1	585281602	MPKGAUDGUCOBFI-GDLZYMKVSA-N	522.646	3.062	0	40	KGAB	
C[C@H](OC(=O)[C@H](C)Oc1ccc(-c2coc3cc(O[C@H](C)C(=O)O[C@@H](C)C(=O)O)ccc3c2=O)cc1)C(=O)O	725405704	VGRONVPGXLFTKW-YHUYYLMFSA-N	542.493	3.027	0	40	KGAB	
CCOc1ccc(Cn2c(SCC(=O)Nc3ccc(F)cc3F)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC	720786	CNJKABHNANGSEK-UHFFFAOYSA-N	559.595	3.288	0	40	KGAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)O)cc4)c(=O)n32)c1	2049478	YXDVIYWBWCGEDY-LKWZWFHSSA-N	555.612	3.346	0	40	KGAB	
COc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1OC	6134422	KOFYHWNMYSDYDF-NRFANRHFSA-N	517.652	3.130	0	40	KGAB	
COc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(C)cc4)n3n2)c(OC)c1	9578460	GJOOXNOOQGQMMM-UHFFFAOYSA-N	506.588	3.153	0	40	KGAB	
COc1cccc([C@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1OC	13029899	RTDUAOQDKPTCEF-RXFWQSSRSA-N	521.618	3.256	0	40	KGAB	
COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	100627011	AXXUIHPTPCMHLG-UFHPHHKVSA-N	595.649	3.044	0	40	KGAB	
COc1ccc(CCN2C[C@@H](C(=O)OCC(=O)N[C@H](C)c3ccc(Br)cc3)CC2=O)cc1OC	102928467	TXNKQYMBOYSMNC-APWZRJJASA-N	533.419	3.278	0	40	KGAB	
CCOC(=O)C1=c2s/c(=C/c3ccc(C)cc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1	103634373	GOPJXWHWLXBUFC-GBOLQPHISA-N	572.708	3.425	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222600799	OBEXFLGLOOKJMA-NFBKMPQASA-N	531.675	3.336	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222869850	UPIZFGNJGIEQOV-QHCPKHFHSA-N	503.665	3.410	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	222885239	FVAPMAHDXBPZAG-QFIPXVFZSA-N	553.681	3.413	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222903951	YWMYWQKKLHOTAK-HNNXBMFYSA-N	530.872	3.422	0	40	KGAB	
COCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223510803	STJTWEADJXFHHZ-LJAQVGFWSA-N	567.708	3.380	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223991934	PCVFEPAZWACQCC-NRFANRHFSA-N	567.664	3.215	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224047636	HDIJBKXGENXJEH-HSZRJFAPSA-N	533.691	3.236	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2ccc(C)cc2)cc1OC	225245580	KNIZIKKBBFUMFT-HXUWFJFHSA-N	512.584	3.164	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	260864317	ADUDRBDNRLUWBC-NHCUHLMSSA-N	503.665	3.226	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	260865702	COBZXODRQCERNS-QGZVFWFLSA-N	528.046	3.443	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261035739	XVNBIFGXHZUPFC-YKSBVNFPSA-N	518.680	3.030	0	40	KGAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)cc(C(=O)OC)c1	408585209	XRDVZUHAYWBARY-UHFFFAOYSA-N	518.588	3.197	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408771965	JIHRNRZPABCSIE-ZMUHTPIZSA-N	502.951	3.305	0	40	KGAB	
COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1)S(C)(=O)=O	408925092	JBSNAZGDTQGPML-UHFFFAOYSA-N	503.602	3.209	0	40	KGAB	
CS(=O)(=O)N1CCC[C@@H]1c1cnc(CCC(=O)NCCN2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)cn1	643561467	NGRCADYDHFDOPJ-GDLZYMKVSA-N	640.851	3.016	0	40	KGAB	
C[C@@H]1NC(=O)[C@H](CO)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)CCCCC2CCCCC2)NC1=O	643580443	JVTMRBSAOLOKKJ-JOKZDJNKSA-N	705.897	3.314	0	40	KGAB	
COc1ccc(C(=O)Oc2cccc(NC(=O)c3ccc(C)cc3)c2)cc1S(=O)(=O)N1CCOCC1	990808	CHXGELXJURKWBK-UHFFFAOYSA-N	510.568	3.496	0	40	KGAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)sc2c1CCN(C(C)=O)C2	3007251	YAWHICNNXKDAAZ-OAHLLOKOSA-N	519.645	3.112	0	40	KGAB	
CCN(C(=O)CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC)c(Cl)c1)[C@@H]1CCS(=O)(=O)C1	3361933	QLROSTCHJKQOIE-PUMYGXPMSA-N	538.047	3.454	0	40	KGAB	
CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)C1=NO[C@@H]2C(=O)N(c3ccccc3C)C(=O)[C@H]12	3848924	FYINLDCUZWYFKP-YKSBVNFPSA-N	500.511	3.101	0	40	KGAB	biogenic
CCOCCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccc(OC)cc1	6600144	JRCCMTZLPFJNAJ-HSZRJFAPSA-N	512.611	3.161	0	40	KGAB	
CCCCOC(=O)c1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1	12542277	WRDQFQNNBVHFNP-OALUTQOASA-N	503.621	3.492	0	40	KGAB	
Cc1ccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC2CCCCC2)cc1	12710420	ASSVWXHFAXXJCB-JGEXTMCWSA-N	527.643	3.282	0	40	KGAB	
COc1cccc([C@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1OC	13029282	IJXWOONAYJOPNF-MHECFPHRSA-N	509.607	3.112	0	40	KGAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	15957994	BLTYSATYRVZWPM-PXMCIRSJSA-N	506.518	3.064	0	40	KGAB	biogenic
CC[C@H](C)NC(=O)c1ccc2c(=O)n(C)c3nnc(SCC(=O)Nc4cccc(C(C)=O)c4)n3c2c1	32986341	DAFZTHDQRCHXQW-AWEZNQCLSA-N	506.588	3.043	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	59418599	VLNOVBXZBKGMED-DKOMQPSQSA-N	501.564	3.317	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC	59837547	IOOMEDIOWSCFAK-UHFFFAOYSA-N	615.774	3.428	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)cc1	100272851	UVSHBXBKIVPSIW-OFNKIYASSA-N	537.642	3.133	0	40	KGAB	
COc1ccc([C@H](c2c(O)nc(O)n(-c3ccccc3)c2=O)c2c(O)[nH]c(=O)n(-c3ccccc3)c2=O)cc1CN1CCCCC1	102882278	CAONBNRJGMVDMI-UHFFFAOYSA-N	623.666	3.363	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)N(C)C)cc2)c(C)c1	113515484	GAXKDWCYUCULQG-UHFFFAOYSA-N	534.635	3.495	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)Cc2ccc(Br)cc2)cc1	198273873	FAWFQPVXBXMBLA-UHFFFAOYSA-N	636.590	3.286	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222546564	WZCRDWOGPYPBAG-WMZHIEFXSA-N	529.659	3.342	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222918236	ZAIKSKJXYXPDBG-QFIPXVFZSA-N	503.665	3.144	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223161237	MNCRWKZXVPJNAQ-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223219477	HVQITAGMEDCAOY-DEOSSOPVSA-N	573.618	3.485	0	40	KGAB	
CC(C)OCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223402350	RYODAXWRAXIOGP-XMMPIXPASA-N	524.083	3.233	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223834612	CNHKPEXUICOYNJ-QGZVFWFLSA-N	506.024	3.208	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224590180	HEHNWBSLZNROBL-QHCPKHFHSA-N	525.618	3.463	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2OC)cc1	224991281	SAIXLDNKOOVDJJ-UHFFFAOYSA-N	511.600	3.374	0	40	KGAB	
C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	225091143	ATRNBMVJJKXPKS-GOSISDBHSA-N	509.650	3.053	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225615918	ZPWIUKRWVNBQSL-QHCPKHFHSA-N	540.041	3.261	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225680005	PHYSKMXMDTVRLC-SFHVURJKSA-N	525.618	3.462	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260787454	LIJGALMDOQCJFT-GOSISDBHSA-N	505.612	3.076	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260982017	OFXPGBBWBDOQOB-MSOLQXFVSA-N	505.612	3.126	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	261010285	SJXARYLTKBGSGT-GOSISDBHSA-N	505.612	3.076	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)c(C)cc1Br	408652267	GCYPMUZKYUKTHW-OAHLLOKOSA-N	522.783	3.395	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c2=O)=N1	408840624	HJRATVRPAPLEAU-WNSYTLDPSA-N	706.511	3.384	0	40	KGAB	
CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OCC	409099226	KFSXYYFIZRALTE-BTAWCLGRSA-N	516.366	3.388	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccccc1OC	409108403	XMJJBACYUKDQAB-DILWRCETSA-N	530.444	3.468	0	40	KGAB	
CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)C2=O)cc1	409202917	VFUDLTCLTYGHID-HAHDFKILSA-N	539.610	3.170	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1	6136611	YOBJXZVNJRCABX-OAQYLSRUSA-N	508.604	3.065	0	40	KGAB	
CCOC(=O)c1sc(NC(=O)[C@@H](CC)OC(=O)[C@H](CCSC)NC(=O)c2ccccc2)nc1C	9600839	QFOSXILVUVZEBR-DLBZAZTESA-N	507.634	3.440	0	40	KGAB	
Cc1cccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC2CCCCC2)c1	12710379	PAWFVMIBFHEYNL-JGEXTMCWSA-N	527.643	3.282	0	40	KGAB	
Nc1c(N(CCO)C(=O)c2ccccc2OCc2ccccc2Cl)c(=O)[nH]c(=O)n1Cc1ccccc1	13129755	QWUHZSHBXNULPB-UHFFFAOYSA-N	520.973	3.039	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	16682416	ABPBRWSSXLUKCB-MGSPXPDISA-N	508.596	3.300	0	40	KGAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)cc1	19856826	VYXNEGQUPAVEST-GOSISDBHSA-N	509.650	3.053	0	40	KGAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(Cc2ccccc2)CC1	20081119	UDLRTFDCKRJSRU-VWLOTQADSA-N	515.618	3.296	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2cccc(C)c2C)CC1	20083072	ITCFJHDIAZIWFB-AREMUKBSSA-N	501.635	3.306	0	40	KGAB	
CC(=O)N[C@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	100468875	DKVCNEPXDYTXSA-OAQYLSRUSA-N	533.519	3.000	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(F)ccc21	100876439	GEVOZHIOGIHSPC-BZZOAKBMSA-N	505.593	3.321	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	103788155	UDVKKSSQANUKCA-ZZODWALSSA-N	610.426	3.022	0	40	KGAB	
C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1C[C@H](C)C[C@@H](C)C1	108861420	IAPPRJDNITWNHW-KURKYZTESA-N	502.589	3.308	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)C2)cc1Cl	222535090	HDVYNJLHZTVMHC-QGZVFWFLSA-N	536.079	3.443	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222546748	AIHQVNQRXRWBSZ-FQEVSTJZSA-N	506.024	3.207	0	40	KGAB	
C[C@@H](C(=O)NCCc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222706679	PORJTNURNGSESV-QHCPKHFHSA-N	507.656	3.224	0	40	KGAB	
Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1c2ccc(Br)cc2C[C@@H]1C	222793076	KFCOZCWOPMENFD-INIZCTEOSA-N	509.422	3.135	0	40	KGAB	
COc1ccc(C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)NC(C)C	222900575	WABGHVZJZABRJI-RUZDIDTESA-N	537.638	3.149	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	223452836	DBLAYWFXCGPACZ-JOCHJYFZSA-N	510.056	3.448	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223691049	NKBFRJBNVZBWII-QFIPXVFZSA-N	533.691	3.234	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223722135	FLPUUFZUBCSZQS-GOSISDBHSA-N	538.066	3.211	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)NCc1nc(-c2ccccc2Cl)no1)c1ccc2c(c1)OCCO2	223884407	ZPIDKEOYJOYJQX-UHFFFAOYSA-N	506.968	3.024	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224032919	SVMSZRHIBLTMPG-FQEVSTJZSA-N	559.685	3.446	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	224043157	CICCMZDDVMMQRL-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
Cc1ccc(CN(c2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)cc2)S(C)(=O)=O)cc1	224214950	SFKCCEKUECVCBA-UHFFFAOYSA-N	545.683	3.020	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224227915	RFFUKHUPXJXGJD-IBGZPJMESA-N	509.072	3.142	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224549946	WFJSPMXBKVWEKY-JOCHJYFZSA-N	519.664	3.194	0	40	KGAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1	224570355	LBPYGMGPGUZMSP-UHFFFAOYSA-N	506.068	3.030	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225668572	FNWDBGBWWYQPSP-GOSISDBHSA-N	538.066	3.067	0	40	KGAB	
CCOc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCC(=O)Nc1ccc(C)cc1	256055910	YUYZQDDQTPIBOG-HAHDFKILSA-N	513.579	3.485	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCCC2)cc1	260761530	DKBZCEQUTAKEHM-JOCHJYFZSA-N	514.692	3.474	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3O)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	408821095	CIAWGVNNRHIJRC-VMOHIOPYSA-N	619.490	3.301	0	40	KGAB	
CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n21	409014681	NRYWACBFIIIAIE-ASSGYOTOSA-N	612.701	3.248	0	40	KGAB	
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(=O)OC)c(OCC)c1	409036464	RLNGFAZDFILYJT-JEYMYLTASA-N	750.564	3.287	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)Cc2cccc(Cl)c2)cc1	409053986	LAUANUWIWLTFRO-UHFFFAOYSA-N	508.021	3.125	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409117172	NOZQUHRINIDLBU-UHFFFAOYSA-N	514.600	3.275	0	40	KGAB	
Cn1cnc(S(=O)(=O)N2CCC(N3CCC(Oc4ncc(C(F)(F)F)cc4Cl)CC3)CC2)c1	618256555	JOFNVZKYPNWSEE-UHFFFAOYSA-N	507.966	3.184	0	40	KGAB	
C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C(=O)CCCc1nc3ccccc3s1)CC2	643564129	MIISTIJYCIICST-FQEVSTJZSA-N	514.692	3.439	0	40	KGAB	
Cn1nccc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1	643574509	YMSGISXWRWKBNB-UHFFFAOYSA-N	502.619	3.380	0	40	KGAB	
O=C(CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccc(Cl)cc1	2037879955	ZBVLFCWWECNUSM-HHHXNRCGSA-N	511.022	3.246	0	40	KGAB	
CN(C)c1ccc(NC(=O)CN2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)cc1	2037884789	BHNISGPLJPNMBY-JJZPZGAKSA-N	587.765	3.372	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)o1	888643	AYGQZCIDRBGDRH-AJTFRIOCSA-N	576.585	3.222	0	40	KGAB	
Cn1c(=O)c2c(nc(N3CCc4ccccc4C3)n2CCSc2nc3ccccc3s2)n(C)c1=O	1268379	BIJXURSLHRKOFB-UHFFFAOYSA-N	504.641	3.398	0	40	KGAB	
O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1)c1ccc(Cl)cc1Cl	1842051	FUUTZBWJTAJOOY-NRFANRHFSA-N	527.286	3.226	0	40	KGAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)c1ccc(Br)s1	3378930	QFQFMVXRDSYGOT-XGQHYKRYSA-N	507.815	3.468	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)cc1OC	6074635	VRLNTIIMCIQUGB-AREMUKBSSA-N	576.610	3.364	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)cc1OC	6075046	VRLNTIIMCIQUGB-SANMLTNESA-N	576.610	3.364	0	40	KGAB	
COc1ccc(OC)c(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)c1	9519874	KTMRSCOFADKIFP-UHFFFAOYSA-N	513.616	3.329	0	40	KGAB	
COc1ccc(-c2nnc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2C2CCCCC2)cc1OC	12537466	WKHJYELOMGGUSM-GOSISDBHSA-N	508.666	3.205	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1	12866147	OFCYDDAWWJZLLV-RTFZILSDSA-N	528.650	3.458	0	40	KGAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	16692939	MBROAPLHFHQEMM-YMSBRDKKSA-N	508.596	3.301	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3cc(C)n(C)c3C)c2=O)=N1	59437432	CIEFOCUIRAYOOJ-LYRGBEMXSA-N	507.612	3.263	0	40	KGAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)CC1	59930394	LARLZFSICVTSPS-UHFFFAOYSA-N	528.458	3.050	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NCC1CCC(C(=O)O)CC1	70706126	QBXTWRTXUYHOGT-TZYVOJFLSA-N	562.667	3.012	0	40	KGAB	biogenic
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)cc1	100272848	UVSHBXBKIVPSIW-NZQKXSOJSA-N	537.642	3.133	0	40	KGAB	
COCCNC(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(Cc3ccc(Cl)cc3)c2=O)cc1	102524602	NLBSUSPWGIHUKV-UHFFFAOYSA-N	538.000	3.307	0	40	KGAB	
CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O	102777662	RZKFPNRIAHVKSG-SNRMKQJTSA-N	540.594	3.422	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(S(=O)(=O)N(CC)CC)c3)CC2)cc1	103049858	QOSLQGQMHNRQAW-UHFFFAOYSA-N	537.704	3.464	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(I)c2)cc1	107575505	HYJDHLAMTJMJRL-UHFFFAOYSA-N	524.402	3.131	0	40	KGAB	
COc1ccc([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)cc1OC	169702497	MGJGEPWBAAEUCU-GCOOAXGKSA-N	558.678	3.426	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223046231	BTPFWPXFZFVCNK-ZWKOTPCHSA-N	540.082	3.455	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223864826	IEZOJBCZDBZHBE-MRXNPFEDSA-N	575.444	3.140	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224062211	RQKVTJPZLFZXLV-IBGZPJMESA-N	529.659	3.140	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224388819	MIAUZVIVTTXIDX-OAQYLSRUSA-N	507.628	3.324	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224751602	GFGRPMXXBYCNTJ-HSZRJFAPSA-N	507.628	3.180	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224832333	ZHSQAPGYTJDPFE-KRWDZBQOSA-N	508.040	3.252	0	40	KGAB	
CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225368387	LYHOWPBEORVUOF-XMMPIXPASA-N	543.686	3.480	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260870759	FCRPEHMUQZHTDE-GOSISDBHSA-N	510.056	3.304	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	260881701	BZZYXHATPSSKTO-DVECYGJZSA-N	519.664	3.192	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	260909233	FQEGOUUDRLXFFT-LJQANCHMSA-N	501.649	3.296	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1C(=O)N1CCOCC1	408693497	XLKXVGXCUUHPMD-UHFFFAOYSA-N	545.639	3.078	0	40	KGAB	
CCOC(=O)COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)c1	408823721	OPEKHPWPHZZVMQ-HZHYMEEXSA-N	550.633	3.139	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C\c3ccc(C(=O)O)cc3)c2=O)=N1	408841524	KZHMRFRKFLBELR-FQWPPLDYSA-N	506.580	3.285	0	40	KGAB	
CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408932708	DQPGRODTURNXII-RVEICJNFSA-N	538.622	3.223	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409081658	KPWFBZVFXFGPMX-RLGZEVEKSA-N	641.544	3.159	0	40	KGAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)C1=O	409241994	TWNNBCFZPLTOFX-VIZOYTHASA-N	630.189	3.057	0	40	KGAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2C)cc1	409350096	SLJNGEVHMCRJQB-UHFFFAOYSA-N	540.390	3.454	0	40	KGAB	
CC(C)[C@H]1COc2ccccc2C(=O)NCCCOc2ccccc2C(=O)N[C@H](C(=O)NCc2cccc(CN3CCOCC3)c2)CCC(=O)N1	643570135	MDJIZJNSYWJTJP-JHOUSYSJSA-N	699.849	3.446	0	40	KGAB	
C[C@H](N)COc1cc(Cl)ccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	2037879665	KJHQVOLFCAWWPS-NWVWQQAFSA-N	524.017	3.219	0	40	KGAB	
COc1cc2c(=O)c(-c3ccc(O[C@H](C)C(=O)O[C@H](C)C(=O)O)cc3)coc2cc1O[C@H](C)C(=O)O[C@@H](C)C(=O)O	2060997145	DPXGGKCMTKILHF-QKPAOTATSA-N	572.519	3.036	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2162706	NSGWRPMFWBPJDR-ZDZYTSRMSA-N	556.596	3.379	0	40	KGAB	
Cc1c(NC(=O)c2c(NC(=O)CSc3n[nH]c(N)n3)sc3c2CCCC3)c(=O)n(-c2ccccc2)n1C	3444810	NUFASEJOAPCTQL-UHFFFAOYSA-N	538.659	3.108	0	40	KGAB	
COc1cc(C(=O)OCCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc(OC)c1OC	9354627	HENWTSIUEFNSQO-UHFFFAOYSA-N	520.538	3.155	0	40	KGAB	
CCOc1ccc(NC(=O)Cn2c(=O)n(-c3cc(OC)c(OC)c(OC)c3)c(=O)c3ccccc32)cc1	9615980	ZFGJCAVLYZAJSO-UHFFFAOYSA-N	505.527	3.216	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)Nc1ccc(N2CCOCC2)cc1	13129328	YJHDQPDSBFEWRG-UHFFFAOYSA-N	502.637	3.147	0	40	KGAB	
COc1ccc([C@@H]2CC(=O)c3cnc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc3C2)c(OC)c1	19899672	HPFOHVNBVRTRFC-IBGZPJMESA-N	502.571	3.457	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4)CC3)cc2c1	19940369	ALROJXAYMJKPKG-BVAGGSTKSA-N	515.618	3.004	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1	19941611	IJUQMFNNFPGFLG-BVAGGSTKSA-N	505.667	3.350	0	40	KGAB	
Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1	38152206	SIKPENHLXVDOSV-UHFFFAOYSA-N	537.480	3.319	0	40	KGAB	
Cc1ccc(S(=O)(=O)NC(=O)OCCOc2ccccc2OCCOC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1	100959833	ZRBNJGWAHQPIEM-UHFFFAOYSA-N	592.648	3.291	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222853309	VHINUGIHNCRNHI-HHHXNRCGSA-N	537.682	3.464	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223317597	TUCUMRVUVKIWEK-FQEVSTJZSA-N	500.448	3.476	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224699948	IHYNDZVWJCOTMD-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccc(C)cc2)c1	224712355	GJEVGLUITUNGHJ-UHFFFAOYSA-N	553.681	3.356	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225218755	QZVLUCBMWIYJHB-NRFANRHFSA-N	527.062	3.426	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225536234	RFMKXFXNHCOHTI-RUZDIDTESA-N	523.655	3.156	0	40	KGAB	
O=C(Nc1nc(O)c2ncn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3O)c2n1)c1ccccc1	254794633	HIJNYMIHLOJOED-FFMLRLECSA-N	595.568	3.125	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@@]3(CCCN(CC(=O)Nc4ccc5c(c4)n(C)c(=O)n5C)C3)OC[C@@H]2CC(C)C)cc1	257325041	WREWPQMVKMNGGF-NGQVCNFZSA-N	583.755	3.094	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	260873433	FZMOPUIOIWVLJT-ROUUACIJSA-N	571.481	3.389	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	261011066	UGBCOZILYBJGCF-ROUUACIJSA-N	527.062	3.424	0	40	KGAB	
O=C(COc1ccc(N2C[C@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1)Nc1cccc(C(F)(F)F)c1	408574127	CISPHBKSOXNMID-IIBYNOLFSA-N	505.493	3.371	0	40	KGAB	
O=C(CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCN1CCOCC1	408618786	FWBCHQAMRLGKHN-UHFFFAOYSA-N	520.866	3.286	0	40	KGAB	
COc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408777224	WRSKTNIEZHSFCB-UHFFFAOYSA-N	555.653	3.265	0	40	KGAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cc(Cl)ccc1OC)C(C(=O)OC)=C(C)N=2	408934811	DBIVNEJOPGDGCV-NYIUWGNGSA-N	557.024	3.012	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408976807	UAGPEJIMWXMMHX-IGSWSUAKSA-N	508.596	3.214	0	40	KGAB	
COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409172099	HGJITORVCYHFIE-URFJJRPFSA-N	642.709	3.259	0	40	KGAB	
COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccccc2F)ccc1OC(C)=O	409376996	DXLIHIFDXCEGOS-CLJLJLNGSA-N	627.530	3.168	0	40	KGAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCn1cccn1	585280889	BPSZLKOWTYNOAT-UIOOFZCWSA-N	502.011	3.309	0	40	KGAB	
COCc1nc([C@H]2CCCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)no1	643558901	VERWCNPOTRQBJE-HSZRJFAPSA-N	539.677	3.273	0	40	KGAB	
CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CN3CCN(C(C)C)CC3)Cc3ccccc31)N2Cc1ccncc1	643577572	VCGIYBKMARQYTA-WDYNHAJCSA-N	532.733	3.226	0	40	KGAB	
COC(=O)C1=c2s/c(=C/c3ccc(C)cc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1	1773349	FIQCHKMDYGMAHF-YVJFHRMNSA-N	558.681	3.035	0	40	KGAB	
COC(=O)Cn1/c(=N\C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2cc(Cl)ccc21	12354631	DCKUYNMHWXAMKZ-LSDHQDQOSA-N	514.050	3.119	0	40	KGAB	
COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1OC	12486779	UCFWMCHBBQOXSV-HFZDXXHNSA-N	521.570	3.096	0	40	KGAB	
CCOC(=O)c1c(NC(=O)CSc2nc3c(N)ncnc3[nH]2)sc(C(=O)Nc2ccccc2)c1C	12640577	VOPQFHAIYBZAGC-UHFFFAOYSA-N	511.589	3.465	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3C)CC2)cc1	13646548	WZHJOGQZSFUNIT-UHFFFAOYSA-N	513.641	3.251	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)c1ccccc1Br	19855580	XOJLSRGXBISCLF-UHFFFAOYSA-N	509.163	3.458	0	40	KGAB	
CCN(CC(=O)Nc1ccccc1OC)C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC	33000599	PZZALGPZMQNZJH-UHFFFAOYSA-N	503.621	3.369	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	35240143	IGTUGLIQEYUIFZ-RWTNITNYSA-N	508.596	3.300	0	40	KGAB	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc(OCC(=O)O)cc3)c2=O)=N1	64600162	IOSUGCLQHJKTCK-AGIMELGASA-N	526.998	3.304	0	40	KGAB	
O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21	80053827	ODZDNKWGVJPVBP-RWCIVJTCSA-N	502.640	3.165	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2	96113671	MBLQSVMQFNCPKQ-ICSRJNTNSA-N	516.616	3.481	0	40	KGAB	biogenic
Cn1c(=O)c2c(nc(CN(Cc3ccccc3)Cc3ccccc3)n2CC(=O)OCc2ccccc2)n(C)c1=O	97987851	RGYCPTBCDRYYJV-UHFFFAOYSA-N	537.620	3.380	0	40	KGAB	
CCOc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)ccc1O	100336132	RQUAOHGLSCFFRI-KCWXNJEJSA-N	573.606	3.334	0	40	KGAB	
COc1ccc(Cn2nnnc2CN(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1	100373056	BTFDJVDMJPMDAX-UHFFFAOYSA-N	554.563	3.231	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	103904337	KQEODRWESZVKJK-PRWBYUBPSA-N	576.469	3.237	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222476355	DEMNKEGEKJBDDI-QFIPXVFZSA-N	503.665	3.410	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	222567969	NTMCAMOZFWATRH-XMMPIXPASA-N	515.582	3.117	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCc2ccncc2)cc1	222717721	VVMKVBHSCIPARK-OAQYLSRUSA-N	508.644	3.046	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224842007	FJGPUUCMFKNEGK-LJQANCHMSA-N	536.645	3.444	0	40	KGAB	
COc1ccccc1OCCNC(=O)CCCN(c1ccc(Br)cc1F)S(C)(=O)=O	224893803	NPSHXAFMAHJDPY-UHFFFAOYSA-N	503.390	3.338	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225205040	IRTYPJXRMNCPMB-QFIPXVFZSA-N	510.056	3.448	0	40	KGAB	
COc1cc(OC)c(S(=O)(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCN(C)CC3)CC2)cc1Cl	257344463	ZXHZGCMMNVTQJN-UHFFFAOYSA-N	566.120	3.371	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260785075	KGZJAWCUMBLSFP-LJQANCHMSA-N	519.639	3.467	0	40	KGAB	
CCS(=O)(=O)N(C)c1cccc(C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c1	260830769	ROMJNCJEYHJACU-RUZDIDTESA-N	507.612	3.239	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)no1	408684946	KNFJSSQUVVEWTC-ROZDGJMVSA-N	527.577	3.772	0	40	KGAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc4c(c3)OCO4)c2=O)=N[C@@H]1c1ccc(Br)cc1	408732395	QOHSHYLGSWVLOY-XQJRBFNUSA-N	527.396	3.398	0	40	KGAB	
Cc1cc(NC(=O)C(=O)NCCN2CCN(Cc3c(F)cccc3Cl)CC2)ccc1Br	408995388	CDTMAWQMSBRQGA-UHFFFAOYSA-N	511.823	3.423	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)ccc1OCC(=O)OC	409194871	DNCBOGMDEOOCAR-HZHRSRAPSA-N	555.609	3.149	0	40	KGAB	
CC(C)[C@H]1NC(=O)CC[C@@H](C(=O)NCc2ccc(CN3CCCCC3)cc2)NC(=O)c2ccccc2OC[C@H](C)NC(=O)CCCCNC1=O	643568787	GBUHCZQTYBTXRO-ZAOUDREHSA-N	690.886	3.192	0	40	KGAB	
O=C(NCCS(=O)(=O)N1CCCCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1	643583965	QLQKUMFIOPKMQO-UHFFFAOYSA-N	541.718	3.328	0	40	KGAB	
COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@@]23N=C(C)N[C@@]13O	1777699107	YEBNUTRZELOAAC-JFYVELCSSA-N	530.577	3.492	0	40	KGAB	
CCN(Cc1ccccc1)C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2	6173397	ZHHMHCISHVQAJX-UHFFFAOYSA-N	510.568	3.464	0	40	KGAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)N(C)C)cc2)c1	9694804	GBYWAQRSCMPHBZ-UHFFFAOYSA-N	520.608	3.186	0	40	KGAB	
COc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1S(=O)(=O)Nc1ccc(C)cc1	12538329	ZIKKHXYHJBFVJE-UHFFFAOYSA-N	503.577	3.120	0	40	KGAB	
O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)N[C@@H]1CCCc2ccccc21	12660458	YULNGCLZYKGTGF-HXUWFJFHSA-N	527.565	3.254	0	40	KGAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)C1=O	13012679	BOEQDYVNNIZLQF-UYXZNNOOSA-N	512.632	3.149	0	40	KGAB	
Cc1cccc2cc([C@@H](c3nnnn3CCc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c12	20098181	SWGXCSOPIZFQFX-SANMLTNESA-N	523.597	3.206	0	40	KGAB	
Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	20156449	BIHQDYQMRYKXOZ-UHFFFAOYSA-N	521.020	3.451	0	40	KGAB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@@]2(O)CCCC[C@@H]2[C@H]1c1ccc(O)c(OC)c1	35807044	GTSHSTJFTSYFBU-WLRFRTQGSA-N	535.641	3.451	0	40	KGAB	biogenic,in-vitro
CC(C)C[C@@H](NC[C@@H](Cc1ccccc1)NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(F)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)O	85867776	BXKNQKQIBKBMIZ-MOZWKJSSSA-N	702.784	3.483	0	40	KGAB	biogenic
C[C@H](CNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	100533705	YYJPFWPLPCHKNO-RUZDIDTESA-N	620.753	3.398	0	40	KGAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)cc1	222937770	HIIJIJUJKFOMRH-QHCPKHFHSA-N	597.734	3.250	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224113892	UAZVANUWFMIGNT-HXUWFJFHSA-N	557.454	3.001	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225487905	XDRFEUPBKRKOMX-MRXNPFEDSA-N	528.444	3.298	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SCC(=O)OC)s2)c2ccccc2)cc1	225636965	FRRPUDPULMXUEN-UHFFFAOYSA-N	522.630	3.036	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1	226003569	GIZQYBVHXRAHPT-UHFFFAOYSA-N	536.075	3.429	0	40	KGAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cc(OC)ccc4OC)C(=O)[C@@H]3[C@@H]3c4ccccc4C=NN23)cc1	248141700	QKHAKCBSXYIUTO-QYOOZWMWSA-N	511.534	3.474	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc1Cl	408592281	KYXNNGHVVYZQSQ-UHFFFAOYSA-N	550.077	3.213	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	408861072	MDRGCKHKLNACNN-VOMPUTFMSA-N	546.443	3.228	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Cl)c(C(=O)O)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	408871788	XHXWLPCJQJXWNV-JAORQVBISA-N	527.986	3.180	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC(=O)OC)c(OC)c4)c(=O)n32)cc1OCC	408937989	RIMIQMINZXAYLE-UTWPHBJQSA-N	661.527	3.138	0	40	KGAB	
Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Cl)c(OCC(=O)O)c(Br)c3)C2=O)cc1	409023192	UOGJRLWYWUNOQB-LZYBPNLTSA-N	522.739	3.406	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OC	409194397	KYYFEMWPMAAXRQ-LICLKQGHSA-N	536.322	3.335	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(N(C)C)cc2)c1	409386518	LZVZSICQKKKOGG-ZEQRLZLVSA-N	536.537	3.244	0	40	KGAB	
COc1ccc(-c2cc3ccc(OCC(=O)NCCN4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)cc3oc2=O)cc1OC	524731079	JNPCJXJYOLIJMY-OFNKIYASSA-N	571.630	3.253	0	40	KGAB	biogenic
COCC(=O)N1C[C@H](CC(C)C)N(C(=O)CSc2nnc(-c3ccncc3)n2C2CCCCC2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)C1	643913342	RQOVRGCEDAGWOI-FQNXFSSYSA-N	690.908	3.203	0	40	KGAB	
CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cn3nc(C)nc3C)Cc3ccccc31)N2Cc1ccccn1	2037940854	UMAUJXDKKSPQFP-SXOMAYOGSA-N	515.662	3.499	0	40	KGAB	
CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCN(C(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)CC)CCOCC1	4018384	ZOZNTFKDJOVMTQ-IQXRZRKZSA-N	708.944	3.094	0	40	KGAB	
CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(=O)OCC)C3)cc1	4177798	FIAYOZTXWAIETD-UHFFFAOYSA-N	536.676	3.425	0	40	KGAB	
O=C(O)CCCOc1c(I)cc(I)c(C(=O)N2CCOCC2)c1I	4216581	AWPDPEBRIXSCQG-UHFFFAOYSA-N	671.007	3.216	0	40	KGAB	in-man
Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C(=O)c4ccco4)CC3)cc12	6405761	WBWDHLWBNOTQIQ-AREMUKBSSA-N	541.587	3.459	0	40	KGAB	
CCOC(=O)C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1	14943642	SIBKPIJLMKFZBB-NRFANRHFSA-N	518.536	3.394	0	40	KGAB	
CC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N=C(N3CCN(C(c4ccccc4)c4ccccc4)CC3)N2)cc1	19944183	ARDDBUUCEMEEPF-SANMLTNESA-N	509.610	3.479	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NCCN4CCOCC4)cc3c2)cc1Cl	20448202	FQNFQQGSQNAWNS-UHFFFAOYSA-N	524.064	3.450	0	40	KGAB	
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)CO)cc2)nc(-c2ncccn2)nc1OCCO	72131388	FAJQMBCLPZWTQJ-UHFFFAOYSA-N	567.624	3.176	0	40	KGAB	in-vitro
COc1cc(NC(=O)[C@H]2Oc3cc(C)oc(=O)c3[C@H]2c2cc(OC)c3c(c2OC)OCO3)cc(OC)c1OC	100256547	GMPZUPGISGELAF-DVECYGJZSA-N	541.509	3.252	0	40	KGAB	
O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCC1)c1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)OCO2	100293949	VXXFGKGKTCHIIQ-LHEWISCISA-N	553.559	3.213	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2)cc1OC	112246683	JKMWDCIJYYIQLZ-UHFFFAOYSA-N	559.666	3.322	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3C)cc2)n1	139681868	NFABQGDYUSGLOJ-UHFFFAOYSA-N	529.644	3.321	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1	140027222	DFQYKIHSWSEQBA-XMMPIXPASA-N	550.618	3.477	0	40	KGAB	
C[C@]1(COC(=O)c2cccnc2)O[C@](O)(COCOc2cccnc2)[C@](C)(OCOc2cccnc2)[C@]1(C)OC(=O)c1cccnc1	150663191	WJYFLTXDNGLFRS-XEXPGFJZSA-N	646.653	3.382	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1Br	215993651	JWDJRMCOAXLBKK-UHFFFAOYSA-N	527.422	3.466	0	40	KGAB	
COCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223150437	UZAQVCVLDWYHFH-PMERELPUSA-N	627.735	3.018	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223679200	HYJHCHORLXEBBB-JOCHJYFZSA-N	503.665	3.493	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224236340	JBOIZZVYDHFHRX-GOSISDBHSA-N	520.051	3.454	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	224655625	MSIAROKRRBPDNJ-INIZCTEOSA-N	514.019	3.196	0	40	KGAB	
Cc1cc(I)ccc1N(CCCC(=O)NCCOc1ccccc1)S(C)(=O)=O	224834751	KEJBQFDKAHGCBP-UHFFFAOYSA-N	516.401	3.341	0	40	KGAB	
Cc1cc(Nc2ccc(F)cc2)nc(NC(=S)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1	225228257	PTLALIWAQZXHMR-UHFFFAOYSA-N	516.624	3.175	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225708130	BRLUHBPCSLUQRY-KRWDZBQOSA-N	550.475	3.173	0	40	KGAB	
CCS(=O)(=O)N(C)c1cccc(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c1	225965755	ROMJNCJEYHJACU-VWLOTQADSA-N	507.612	3.239	0	40	KGAB	
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(CCC(=O)O)C(=O)[C@@H]23)cc1	245229331	UNWQKNQSSDQBDI-LTEYYHEHSA-N	527.668	3.231	0	40	KGAB	
CCn1nc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)cc1C	257204736	AWCMAQPLZQUIEP-CVDCTZTESA-N	532.483	3.048	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260810723	UBVTXLLGQIUOPY-MRXNPFEDSA-N	511.591	3.071	0	40	KGAB	
COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	260828965	ZUSCCHSAGJDAPU-OAQYLSRUSA-N	515.676	3.370	0	40	KGAB	
CC[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O	260926424	IVHFXWZHMMNOOD-RDTXWAMCSA-N	503.042	3.174	0	40	KGAB	
CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)ccc1Cl	409169707	RDHJRZFHCNOEHT-LPYMAVHISA-N	588.038	3.429	0	40	KGAB	
COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409172098	HGJITORVCYHFIE-SVXDAGRPSA-N	642.709	3.259	0	40	KGAB	
CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1	409366083	ZFZMKEBOYJBFCS-UHFFFAOYSA-N	543.049	3.085	0	40	KGAB	
O=C(COc1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br)N1CCOCC1	409372699	ZYZDLBZNMGIVLB-UNOMPAQXSA-N	534.794	3.433	0	40	KGAB	
COc1ccc(S(=O)(=O)CC(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)cc1	643563888	FSLPWXPPJNLZTR-UHFFFAOYSA-N	544.670	3.087	0	40	KGAB	
C[C@H]1O[C@H](O[C@H]2C=C3CC[C@H]4[C@@H](CC[C@@]5(C)[C@H](c6ccc(=O)oc6)CC[C@@]45O)[C@]3(C)CC2)[C@@H](O)[C@@H](O)[C@@H]1O	1482156	MYEJFUXQJGHEQK-YQSDXGIISA-N	530.658	3.014	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N[C@@H](C)CCc2ccccc2)c1	12586710	NOZLNRJQJPPBNE-SFHVURJKSA-N	512.584	3.496	0	40	KGAB	
O=C(NC[C@H]1CCCO1)/C(=C/c1ccc(SC(=S)N2CCOCC2)o1)NC(=O)c1ccccc1	13575030	HLKJLXQDBCWZQU-GCFJHJGGSA-N	501.630	3.055	0	40	KGAB	
CCCOc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OCC	32957535	XCUYHDBEWJPKSY-UHFFFAOYSA-N	518.632	3.181	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)Oc3ccccc32)cc1	60028508	UVSSNYFORQGUNI-XMMPIXPASA-N	565.633	3.181	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)N1CCC[C@H]1C(=O)O	70698942	JXLKCKHEADTSCK-AQCPXGKOSA-N	528.609	3.244	0	40	KGAB	biogenic
Cc1cc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2sccc2C)ccc1-n1cnnn1	100335989	VJYKNGVELPEFFQ-LVXARBLLSA-N	571.667	3.155	0	40	KGAB	
CCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(S(N)(=O)=O)cc3)C(=S)Nc3ccccc3)C2=O)cc1	102643619	UXEYAYWIRVDUGF-XMMPIXPASA-N	552.678	3.306	0	40	KGAB	
O=C(C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O)NCc1ccc2c(c1)OCO2	102739626	JJOPWCFYYLNLFO-NRFANRHFSA-N	547.637	3.262	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	113935712	VUCVOELDSSBDPN-UHFFFAOYSA-N	518.563	3.372	0	40	KGAB	
Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21	222770377	YSDZRSSGZXVHPE-HHHXNRCGSA-N	551.665	3.214	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222896691	AHASWVHGVXCBFW-OAQYLSRUSA-N	539.654	3.105	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1	223367912	LNLSDPRPBHRFSN-UHFFFAOYSA-N	558.063	3.038	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)cc2)cc1	223845880	VVGASDIMFWQISU-KRWDZBQOSA-N	502.614	3.415	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	224003731	ALFDJQIPYJSRSS-NRFANRHFSA-N	503.665	3.412	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCCO2	224075369	JEJHUHWHTJLWDU-SFHVURJKSA-N	535.638	3.085	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	225194991	INHLIOSPSDABGA-CQSZACIVSA-N	505.946	3.288	0	40	KGAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225532299	WONMYLCVDCDKDB-NRFANRHFSA-N	503.665	3.492	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1C	226065280	GAOLGCJKNNHRHI-UHFFFAOYSA-N	503.650	3.098	0	40	KGAB	
Cc1n[nH]c(C)c1CCC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1	257336600	YPEIDDVEIUFKCT-MHZLTWQESA-N	516.086	3.464	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1OC	260911367	FRUJDDYJGSKZFH-LJQANCHMSA-N	519.664	3.110	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	261089260	SYKOESHFYRSWRE-GOSISDBHSA-N	507.628	3.322	0	40	KGAB	
O=C([C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408535825	WZMQOTUVBKREOY-GOSISDBHSA-N	540.469	3.467	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(I)cc3)C2)c1	408554832	UTBDRXHTNCNWTN-AWEZNQCLSA-N	530.384	3.348	0	40	KGAB	
CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCN3CCOCC3)CC2=O)cc1	408574904	DPTXYBANYAGFFP-OAQYLSRUSA-N	587.515	3.139	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1	408583936	KSBIZHNBPFABMX-HSZRJFAPSA-N	510.568	3.097	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408725094	FAKHFRJDAGPCEY-ZAFGODJCSA-N	573.421	3.004	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409301802	GNBODHHNEOZWJO-UHFFFAOYSA-N	556.593	3.419	0	40	KGAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(I)c1O[C@H](C)C(=O)O	409399902	LXUYQQBQSIECEP-SHLUWWQESA-N	584.319	3.014	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)c(C)c3)C2)ccc1OCCn1ccnc1	585281603	MPKGAUDGUCOBFI-LJAQVGFWSA-N	522.646	3.062	0	40	KGAB	
CC(C)(CNC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOc2ccccc2C(=O)N1)c1ccc(F)cc1	643566239	BAEMCWDDPFBGGL-NSOVKSMOSA-N	602.707	3.425	0	40	KGAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOCc2ccccc2Cl)CC(=O)N[C@H](Cc2ccccc2)C1=O	643578634	BNUCAZIBFYQGEW-WUFINQPMSA-N	621.134	3.130	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1	635497	RVFHETIGTDUGCK-JUTHHCEFSA-N	526.998	3.386	0	40	KGAB	
CC(C)CCNC(=O)[C@@H](c1ccc(O)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6134197	RISHWMHDMZJFLP-ILBGXUMGSA-N	524.597	3.096	0	40	KGAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1	6904094	MXENCLHQWFTMKU-CUBQBAPOSA-N	559.598	3.422	0	40	KGAB	
Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)o1	12714830	ZMUGAHWGYHMVNV-NRFANRHFSA-N	525.587	3.291	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	19934546	VWOBXNMEQAYHFO-UHFFFAOYSA-N	523.677	3.281	0	40	KGAB	
C[C@@H]1C[C@@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)C1	20044961	FYRZCBNGGXYNON-RTBURBONSA-N	514.530	3.475	0	40	KGAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)C)C1=O	38140319	BWTCYAHKGWKRIT-MHZLTWQESA-N	542.658	3.444	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1	59837469	IGKQTGCPPKCYDA-UHFFFAOYSA-N	594.553	3.249	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1OC	60028296	UDODKDDENRIIHJ-UHFFFAOYSA-N	539.676	3.063	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	97966429	AAQYVUZHNARENI-LXYLXTGBSA-N	594.642	3.056	0	40	KGAB	
O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccc(Br)cc1)C(=O)O)c1ccc(Br)cc1	100074240	VCRKGOQEVATOPX-KBPBESRZSA-N	516.094	3.132	0	40	KGAB	
C[C@H]1C[C@H](C)CN(C(=O)Cn2c(=O)n(CCCC(=O)NCCc3ccc(Cl)cc3)c(=O)c3ccccc32)C1	101330675	NWDJLYSZZYQPFM-SFTDATJTSA-N	539.076	3.460	0	40	KGAB	
CCN(C[C@H](O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1	102415502	LTSVWCYSSHIUTR-DEOSSOPVSA-N	563.673	3.360	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](n2nc(/C=C\c3ccccc3)c(=O)n(-c3ccccc3)c2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	150388929	YKNLPMQYIFSETN-RVNYKGSZSA-N	637.667	3.189	0	40	KGAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)NCCCNc2ccnc3cc(Cl)ccc23)c(Cl)c1	222837075	SJGCYJYJJYMMRE-UHFFFAOYSA-N	541.457	3.464	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223264306	LLWAIBUUHFTSMX-GOSISDBHSA-N	505.612	3.128	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224686280	FVTKBVHDDFVPLA-MRXNPFEDSA-N	528.444	3.296	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224749486	LEZHHABKHVNGGD-QGZVFWFLSA-N	580.501	3.420	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	225406141	LJTDLQRXRNNUNC-DEOSSOPVSA-N	503.665	3.357	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225479395	XLZHUZVPFZDUND-AWEZNQCLSA-N	516.845	3.032	0	40	KGAB	
COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1S(=O)(=O)N1CCCCC1	225488097	LQQOKBALPPVTCN-UHFFFAOYSA-N	539.651	3.048	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225614814	FYUDJPANZMSDCP-RUZDIDTESA-N	561.079	3.478	0	40	KGAB	
CC[C@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(/N=C/c5ccc(OC)c(OC)c5)C(=O)[C@@H]43)[C@@H]21	257372927	HMBPECWNNWUOKS-SEOODTRQSA-N	513.641	3.497	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	260929886	HLOWSUTWKGAQSW-MSOLQXFVSA-N	510.056	3.447	0	40	KGAB	
Cc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2C)CC1=O	408651798	DZUJFALYXUPCRQ-CQSZACIVSA-N	522.783	3.395	0	40	KGAB	
COc1ccc([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	409143803	IDNITXXXXFYBBF-NXLSWJSLSA-N	531.634	3.321	0	40	KGAB	
COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)N5CCCC5)cc4)c(=O)n32)c1	409158825	YAMXUCWTCFZONF-NKYAOSOXSA-N	575.687	3.197	0	40	KGAB	
CCOC(=O)[C@H](C)Oc1cc(Br)c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	409399224	GRCCGFYXVACHLE-LUMBYOQCSA-N	551.346	3.261	0	40	KGAB	
O=S1(=O)C[C@H](NCc2ccccc2)[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C1	575424411	LAIPIEUFXXICMN-ZEQRLZLVSA-N	505.061	3.486	0	40	KGAB	
CC(C)c1ccc(OCCNC(=O)[C@@H]2CCC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)cc1	643579711	BMNOUMBQMJMOHV-KYJUHHDHSA-N	614.743	3.462	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)NCCOc2ccc(C(C)C)cc2)NC(=O)c2ccccc2OCCN(C)C1=O	643580535	NZXWLLXPUZJBJQ-SVBPBHIXSA-N	580.726	3.266	0	40	KGAB	
O=C(CN1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)Nc1ccc2c(c1)OCCCO2	2037879248	ITYVNDXNWMGKJR-MKYKQAKUSA-N	616.759	3.467	0	40	KGAB	
COc1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c(OC)c1	6924569	IGOHTBPGFPZCRE-UHFFFAOYSA-N	504.590	3.269	0	40	KGAB	
C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(CC(=O)Nc1ccc(F)cc1)CC(=O)Nc1ccc(F)cc1	13095615	FBDRDPOAFYXPOL-INIZCTEOSA-N	502.543	3.253	0	40	KGAB	
Cc1ccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1	17145491	YSQCWJSRURCLAG-UHFFFAOYSA-N	517.611	3.398	0	40	KGAB	
Cc1cccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c12	19941522	QFBUMBVGBZUUPA-XMMPIXPASA-N	501.591	3.469	0	40	KGAB	
CCc1ccc([C@@H](C(=O)NC(C)(C)CC)N(CCN2CCOCC2)C(=O)Cn2nnc3ccccc32)cc1	20109332	ILOWBLJPDGQPGL-MHZLTWQESA-N	520.678	3.201	0	40	KGAB	
COc1ccc(OC)c(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]2)c1	46016320	PWCZLOJCJPBDOM-UHFFFAOYSA-N	509.993	3.313	0	40	KGAB	
Cc1cc(C)cc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1	59781943	OIRLBAXNTZMCIF-GDLZYMKVSA-N	553.707	3.366	0	40	KGAB	
CCOC(=O)C1=C(C)C2[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]21	68581444	GLXXBGZNRWYSIT-LQBKEJDGSA-N	558.587	3.145	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(Br)cc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	79209975	PHGHKHVDCGNPQE-IEAFHPEVSA-N	637.432	3.042	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)cc(C(=O)OC)c1	102356384	KTHDLKYPUXIFDQ-CQSZACIVSA-N	560.350	3.458	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	222801298	WIYBHHOCAIUHAD-NRFANRHFSA-N	599.706	3.470	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223424029	CPBGXZHSKCUDTF-AREMUKBSSA-N	541.645	3.377	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	225197384	ZCENNGXZNMLTJG-NRFANRHFSA-N	569.680	3.461	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	225415129	AACPSHNWSKGRFK-LJQANCHMSA-N	513.591	3.193	0	40	KGAB	
CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CN(C(=O)c3ccc(F)cc3F)CCO2)CC1	257283550	OYURQMWJESNASG-RUZDIDTESA-N	507.965	3.073	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261017110	HTANGRMPZFLKNA-QGZVFWFLSA-N	510.056	3.447	0	40	KGAB	
COc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(OC)c1	408681934	JTCYWVKPGPHEPY-XQOSCOKLSA-N	526.545	3.078	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)cc3O)c(=O)n2[C@@H]1c1ccc(C)cc1	408822539	CDMUVSDCOVDJTP-IDQDRXHYSA-N	529.412	3.280	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408862907	JGAMSOHADGVXOL-MGSPXPDISA-N	509.628	3.161	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC(=O)O)c(OC)c4)c(=O)n32)cc1OCC	408943904	ZNUWJBSXVVBRQF-QJWUKVPRSA-N	647.500	3.050	0	40	KGAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CN(C(=O)CCc3nc(C(C)C)no3)CCO2)ccc1Cl	585286718	QMKHSGQWOORSCQ-AREMUKBSSA-N	535.041	3.013	0	40	KGAB	
COc1cc([C@H](CC(=O)NCCCCCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2oc(C)cc(=O)c2O)ccc1O	604405390	RVBAZJFNESSUCE-NHTMILBNSA-N	605.688	3.374	0	40	KGAB	biogenic
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN3CCCCC3)cc2)CC(=O)N2CCC[C@@H]2C(=O)N1	643564829	IQRIZZWAZBYEIS-LOAGWBBBSA-N	617.791	3.392	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C(=O)NC4CCCCC4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1	1380871	YWMHZVGITHZNFN-HPDOELOVSA-N	507.631	3.298	0	40	KGAB	
O=C(CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3cccs3)C(=O)N12)NCc1ccco1	2967712	HGMFZFQUCFWDTF-LJQANCHMSA-N	507.597	3.056	0	40	KGAB	
O=C(CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCCc3ccccc3)C(=O)N12)NCc1ccccc1	2968693	SHFGDQLIEFEJGR-XMMPIXPASA-N	525.634	3.444	0	40	KGAB	
CCCCOCCOCCOC(=O)[C@@H](C)OC(=O)CCCCC(=O)O[C@H](C)C(=O)OCCOCCOCCCC	4404306	BXFWMAOMGFCZQF-DNQXCXABSA-N	578.696	3.163	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc3ncccc3c2)cc1OC	6162720	GEFCYDXZWGUNIU-KBMIEXCESA-N	590.662	3.073	0	40	KGAB	
O=C1Nc2c(S(=O)(=O)NCc3ccccc3)cc(S(=O)(=O)NCc3ccccc3)c3cccc1c23	8735685	IZQXOUVJEXLVMF-UHFFFAOYSA-N	507.593	3.363	0	40	KGAB	
O=C(NCC(=O)N(c1ccc2c(c1)OCO2)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1cccs1	12489896	TXHCGSOOHMSILE-NBGIEHNGSA-N	521.595	3.276	0	40	KGAB	
CN(C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)[C@H]1CCS(=O)(=O)C1	12529181	NZCTZFSKQFQXND-LEQVUBRHSA-N	519.579	3.487	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)o1	12703063	LNQJDBZNXDXBHA-VWLOTQADSA-N	516.558	3.486	0	40	KGAB	
COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1	16021704	AJRZMPNTSWDWIK-JLMYGFKKSA-N	510.525	3.483	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)c2cc(Cl)ccc2OC)cc1OC	19856025	XPTAEKFHNVHDMZ-UHFFFAOYSA-N	515.028	3.492	0	40	KGAB	
C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	38139614	HVCOJAYYABUCJN-QGZVFWFLSA-N	538.464	3.476	0	40	KGAB	
O=C(c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1	97982583	TXRFKJPZTAWQCS-UHFFFAOYSA-N	545.042	3.048	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCO3)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1N	100284593	SYILYDCRJOOCGY-HSZRJFAPSA-N	547.568	3.397	0	40	KGAB	
COc1cc(OC)c(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@@H]4C)ccc32)cc1Cl	102435089	RGXLWYGADNCPFE-HNNXBMFYSA-N	535.022	3.269	0	40	KGAB	
COc1ccc(C2=NN(C(=O)CN3N=N[C@@H]4C(=O)N(c5cccc(F)c5)C(=O)[C@H]43)[C@H](c3ccco3)C2)cc1OC	102848783	JAKGSZFHAWFAGP-LQGLAIQGSA-N	546.515	3.107	0	40	KGAB	
O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	103954956	DFAHRAROZKHKGU-UHFFFAOYSA-N	574.703	3.459	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1)c1ccc2c(c1)OCO2	112256865	PIZOWKWLWABMID-UHFFFAOYSA-N	577.637	3.028	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	216019245	QCWJUVMWZJAQGW-JOCHJYFZSA-N	542.683	3.496	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223571679	MYJPMVGSKXFAOV-HSZRJFAPSA-N	584.492	3.370	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225107036	QMJNAAPUXHPTNG-NHCUHLMSSA-N	503.665	3.410	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225122992	DDKKKLUSQVJUDG-WOJBJXKFSA-N	506.644	3.079	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225242599	AEEOFORZRHXDHH-JOCHJYFZSA-N	509.072	3.286	0	40	KGAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC)S(C)(=O)=O	225406938	MHSNWKAMFIFXTJ-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
O=C(O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(Br)cc3)c3sc(=O)[nH]c3S[C@@H]12	245225846	TWDRDVAODOOJMG-QJXFVLBISA-N	535.441	3.147	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	260981979	OEPPXDBJCGEIMY-REWPJTCUSA-N	520.671	3.203	0	40	KGAB	
COC(=O)c1c(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)sc2c1CCC2	408616792	CCHXOBNPZLRFKB-UHFFFAOYSA-N	501.424	3.499	0	40	KGAB	
COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1=O	408650976	CNUIFNMPMMPLOI-GOSISDBHSA-N	503.511	3.163	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC(N)=O)c(OCC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408906781	KGTJBNSBSRHSJZ-BLJGQIRFSA-N	674.570	3.231	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	409022252	KZLZNJHGBHZCDL-LWRBDHNKSA-N	631.501	3.432	0	40	KGAB	
CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br	409133965	RESFHOHIYRITMZ-OQLLNIDSSA-N	592.262	3.049	0	40	KGAB	
CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)cn(CC(=O)N3CCCC[C@@H]3C)c12	409136831	ZTOZQIMSJRROOC-MIDMBNTASA-N	538.670	3.500	0	40	KGAB	
CCOC(=O)COc1ccc(Br)cc1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2F)C1=O	409201480	NLPHRKBHIBOQER-LICLKQGHSA-N	520.311	3.062	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC3CCCCC3)c3ccco3)n2)cc1	888283	BTTKDKHOVSKEIR-WIOPSUGQSA-N	522.606	3.140	0	40	KGAB	
COc1cc2c(cc1NC(=O)COC(=O)Cc1ccc(S(=O)(=O)N3CCOCC3)s1)oc1ccccc12	3318357	GUYDZOGIXUIXFQ-UHFFFAOYSA-N	544.607	3.401	0	40	KGAB	
CC[C@H](C)[C@@H](C(=O)N1CCOCCOCCN(C(=O)[C@@H]([C@@H](C)CC)N2C(=O)c3ccccc3C2=O)CCOCCOCC1)N1C(=O)c2ccccc2C1=O	4018400	YTMCEXSDXUZYLT-IFYYNRDRSA-N	748.874	3.145	0	40	KGAB	
CC(C)CCNC(=O)CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCN(Cc2ccccc2)CC1	6133952	ZWTMJYSSBVOLGG-UHFFFAOYSA-N	521.641	3.135	0	40	KGAB	
COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2S[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1	8417111	KQCLFDVDJZCTSY-KIIGFSDWSA-N	646.696	3.317	0	40	KGAB	
COCCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCCOC)[C@H]1c1ccc(F)c(Oc2ccccc2)c1	12402138	CFVOTOSUBYRPIK-ZOJNDGCKSA-N	518.534	3.037	0	40	KGAB	
Cc1ccc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1NC(=O)c1ccco1	12600445	NDADPQMDZKGMKT-UHFFFAOYSA-N	511.556	3.420	0	40	KGAB	
CC(C)[C@@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)NCc1ccc(F)cc1	12877193	LGHWEYMIURUVDB-XZOQPEGZSA-N	532.657	3.221	0	40	KGAB	biogenic
CC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)S(C)(=O)=O)c1	14154627	RXDCUPHTMHLWBO-UHFFFAOYSA-N	515.613	3.403	0	40	KGAB	
C[C@H]1C[C@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)C1	20044974	FYRZCBNGGXYNON-OALUTQOASA-N	514.530	3.475	0	40	KGAB	
C[C@H](NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)c1cccc(Br)c1	22250488	CUMGHZQCYXVTTC-AWEZNQCLSA-N	517.829	3.380	0	40	KGAB	
CC1(C)OC[C@@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)O1	70665458	MIJMDMUBCDQQSU-GXBHVYDZSA-N	541.597	3.464	0	40	KGAB	biogenic
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2ccc(F)cc2)cc1	97985095	SRYNGCXMCYMSSH-UHFFFAOYSA-N	682.756	3.265	0	40	KGAB	
COc1ccc([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	100912810	RTSLCKYZGHFXEN-WCKMBKPSSA-N	528.652	3.418	0	40	KGAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)CC1	103027820	SVVWLAVXFGHIDS-UHFFFAOYSA-N	537.520	3.112	0	40	KGAB	
COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	103126999	NERGNYAXKYUPIK-MRXNPFEDSA-N	537.639	3.185	0	40	KGAB	
CN1CCN(CCCNc2ncc3cc(C(=O)Nc4cc(C(=O)N[C@@H](CCN)c5ccccc5)ccc4Cl)c(=O)[nH]c3n2)CC1	103250251	QJRRYVISMPFJOU-SANMLTNESA-N	632.169	3.093	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(I)c1OCC(=O)OC	205707877	HQFRDXKPKZAHAZ-OVCLIPMQSA-N	563.366	3.230	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222623232	ONLHPCXWWRZMMG-DEOSSOPVSA-N	616.534	3.372	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	222896467	PHTKWRCTOBZRSY-QFIPXVFZSA-N	523.655	3.405	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223220464	IVOPHDUAKNQNIO-IBGZPJMESA-N	509.072	3.286	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1	223310317	RPYRTIZUIHTSCF-HKBQPEDESA-N	592.762	3.136	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223439563	HFQOQSPCVHDOOT-GRKNLSHJSA-N	625.719	3.291	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223893361	DUNAZJLWTXPHGI-OAHLLOKOSA-N	546.473	3.330	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224063473	SPMVQWJLUFYKCU-KRWDZBQOSA-N	523.602	3.216	0	40	KGAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224598292	JISIOQZGNGVEKI-NDEPHWFRSA-N	566.724	3.474	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(N4CCOCC4)cc3)Oc3ccccc32)cc1	225006298	LRMFLCKPCBMUEK-VWLOTQADSA-N	509.584	3.127	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225371934	GEKIABDNTCFFOS-QFIPXVFZSA-N	510.056	3.448	0	40	KGAB	
Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)ccc1NS(C)(=O)=O	225448264	SDGLECBYLVAVGZ-XZOQPEGZSA-N	522.660	3.260	0	40	KGAB	
CC(C)N1CCC(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)CC1	257214700	CNCQIPWSMVFBPV-DHLKQENFSA-N	505.103	3.220	0	40	KGAB	
COCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)cc2Br)cc2cc(Cl)ccc21	408579785	OXZBLVWEMGZASQ-UHFFFAOYSA-N	507.772	3.451	0	40	KGAB	
CCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)cc1	408658907	RXIUZRDLXIVWTD-QFIPXVFZSA-N	515.566	3.279	0	40	KGAB	
Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2C)C1	408660721	VCIBETQFBJOBAJ-AWEZNQCLSA-N	522.783	3.395	0	40	KGAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2	408829354	FOHQKEFHSRSHCJ-VFHYMGCCSA-N	550.633	3.139	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1	409166573	FGJYOTVBRUGYMW-KEBLUXQBSA-N	637.780	3.157	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409169303	PGNSCAYKQVKSEX-OINPTKSXSA-N	618.756	3.122	0	40	KGAB	
COC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC	409234103	LXHMIXYDMDUJLN-RQZCQDPDSA-N	536.322	3.253	0	40	KGAB	
CC(=O)N1CCCN(c2ncccn2)CCN(C(=O)COc2cccc(N(C)C)c2)Cc2ccccc21	643554971	QDRJNLWEELCRAS-UHFFFAOYSA-N	502.619	3.213	0	40	KGAB	
O=C(c1cnn2cc(CCO)cnc12)N1CCC2(CCCCc3ccccc3OC[C@@H]3CCCN3C2=O)CC1	643557100	BVBVAKZXPPASFA-DEOSSOPVSA-N	531.657	3.283	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	1374814	KSHBCFGGFFWSAY-QFIPXVFZSA-N	536.564	3.142	0	40	KGAB	
CCCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc3c(c2c1=O)CC[C@@H](C(C)(C)CC)C3	3363777	GLUDSYJEDKYETM-CQSZACIVSA-N	545.731	3.364	0	40	KGAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1	6904111	MXENCLHQWFTMKU-YWEHKCAJSA-N	559.598	3.422	0	40	KGAB	
CCOC(=O)C1=NN(C(=O)Nc2ccc(OC)cc2)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12	8653806	XGMZKPTXMBDOEP-WMZOPIPTSA-N	504.421	3.039	0	40	KGAB	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1	8918213	DLUFNOJYSADUGZ-VXKWHMMOSA-N	514.623	3.068	0	40	KGAB	biogenic
CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)cc1	12542221	OZQSNYLGSMVKQF-OAQYLSRUSA-N	514.673	3.385	0	40	KGAB	
O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	12591834	MCINEQIXRHPSJX-UHFFFAOYSA-N	509.610	3.173	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(F)c5)sc4n3)CC2)c(C)c1	41077460	ABHSTWXTAJWLGC-UHFFFAOYSA-N	513.620	3.080	0	40	KGAB	
COc1cc(Cc2ccc(NC(=O)CSc3nncn3C)c(OC)c2)ccc1NC(=O)CSc1nncn1C	59089645	FANJFICACWYOJT-UHFFFAOYSA-N	568.685	3.013	0	40	KGAB	
CCOc1ccccc1N1CCN(Cn2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)oc2=S)CC1	102991830	XQJMIXWAAPGCOC-UHFFFAOYSA-N	545.687	3.072	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)N[C@H]3CCC[C@H](C)[C@H]3C)cc2)cc1	103096133	DPWVEYWTMFUYMZ-CEYNDMKZSA-N	545.658	3.333	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1	109776142	DHIFISPFBZIGMJ-UHFFFAOYSA-N	536.031	3.414	0	40	KGAB	
O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21	150339317	OPCVUQLIZRCKFZ-LJADHVKFSA-N	725.843	3.449	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223220097	MQVIXVRNOBQTTK-GOSISDBHSA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223608508	FXXDFXAIFQGGHG-KRWDZBQOSA-N	510.454	3.077	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224031193	IDZBYQIGXRPWPL-HXUWFJFHSA-N	585.654	3.354	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224033740	OFHCTBDHRFUCLX-OAQYLSRUSA-N	567.664	3.215	0	40	KGAB	
COc1cc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c(OC)cc1Cl	224842874	XHEXKUJVTYQHGX-UHFFFAOYSA-N	510.056	3.426	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225242810	MVZAJNXZHBKSGE-NRFANRHFSA-N	538.066	3.211	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225428022	DEVXMVJOYGSFJQ-IBGZPJMESA-N	543.617	3.202	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	225504686	ZWUWBGVFDKLWPM-AREMUKBSSA-N	507.656	3.456	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1	225735946	ATRRYFPZSAKUCY-UHFFFAOYSA-N	503.593	3.180	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260887823	KLBGKFBXKYIPRH-YADHBBJMSA-N	502.681	3.248	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260997965	RFWPIHULPPRXNY-QPPBQGQZSA-N	545.702	3.379	0	40	KGAB	
CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cccc1OC	408934818	DCUCXIVNGLLHKA-ZRELAVNMSA-N	529.014	3.478	0	40	KGAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n21	408943122	FDJOKQAFDRWZCI-BYHQVZLYSA-N	528.428	3.353	0	40	KGAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)c(OCC(=O)O)c(OC)c3)c2=O)=N1	409034881	ORVBSVGRYYLIMU-BHSBJAHRSA-N	587.448	3.033	0	40	KGAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(O)c(OC)c3)c2=O)=N1	409039121	WJVZKLWEJXSIHF-JKALPCAWSA-N	576.412	3.117	0	40	KGAB	
COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OC	409276252	ZLSGLKUHACUVFP-YVLHZVERSA-N	588.420	3.146	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NC2CCCCC2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643913437	XNTFFGMOQFKPCA-SVBPBHIXSA-N	562.711	3.373	0	40	KGAB	
CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OC)=C(C)N=3)c2ccccc21	2059905	HIHOLPTWARFTOX-SADKCHQCSA-N	507.999	3.188	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2162702	NSGWRPMFWBPJDR-CJIXEESDSA-N	556.596	3.379	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)c3ccc(Cl)cc3)n2)cc1OC	6133993	HGNNIQFJVXIWGD-UHFFFAOYSA-N	500.987	3.206	0	40	KGAB	
COCCNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1	9694852	LIRNWLGAHODQCD-UHFFFAOYSA-N	528.606	3.267	0	40	KGAB	
CCOC(=O)c1cccc(S(=O)(=O)Nc2ccccc2-c2nnn(CC(=O)c3ccc(OC)cc3)n2)c1	12485178	PIVAWIPLKWOMTM-UHFFFAOYSA-N	521.555	3.209	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1	16043949	OYDWYYCUPULFTH-UHFFFAOYSA-N	511.950	3.060	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(Cl)ccc1Cl	19856167	CYGSXXWQBDWBFA-UHFFFAOYSA-N	506.433	3.183	0	40	KGAB	
Cn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)nnc12	20131815	ROJIDWDRRGAKJT-UHFFFAOYSA-N	504.538	3.333	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)cc1C	44849731	VWLQOIAOIRVAIE-HSZRJFAPSA-N	515.613	3.270	0	40	KGAB	
CCN(Cc1ccccc1)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1	67337114	AQAAJLWAVAOEHD-UHFFFAOYSA-N	502.040	3.247	0	40	KGAB	
O=C(N[C@@H](C(=O)O)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O	70707104	ATGZZKRQZOQPHH-ZGIBFIJWSA-N	590.636	3.143	0	40	KGAB	biogenic
O=C(CCCCCn1c(=O)c2sccc2n(Cc2cc(=O)n3ccccc3n2)c1=O)Nc1ccccc1	71328622	GYRLXICWIQPTDB-UHFFFAOYSA-N	515.595	3.480	0	40	KGAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1	103096601	AGCNTZHCQBESHW-UHFFFAOYSA-N	573.693	3.249	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223045846	YVJHGJPEFGUWJW-QZTJIDSGSA-N	510.056	3.447	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223309336	QMZKNINFZZASRW-HNNXBMFYSA-N	526.442	3.472	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223823172	WYYYTRWITSGCBJ-QGZVFWFLSA-N	508.040	3.252	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224003199	FKPPNTNXYHUXFX-UHFFFAOYSA-N	545.630	3.333	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224542372	BZODGRVRCMQSGN-XMMPIXPASA-N	561.701	3.345	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224580005	ZBJVJJVDZQTXBT-DEOSSOPVSA-N	561.701	3.345	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224594509	MZZPPIUKIVIMCH-VWLOTQADSA-N	515.676	3.490	0	40	KGAB	
COc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	225133229	NMCCFZPALRSSBM-SANMLTNESA-N	563.676	3.395	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225556359	LJQYCGADPHPUSF-AREMUKBSSA-N	523.655	3.156	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)c2ccccc2O1	226053238	YIAIOKOFYKYMPP-SANMLTNESA-N	538.622	3.204	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)NC)ccc2C)C2CCCCC2)cc1	226064263	FYEXJAKABUVHBA-UHFFFAOYSA-N	523.677	3.264	0	40	KGAB	
CC(C)N1CCC(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)CC1	257292763	QMWJILGGBUSQEJ-URXFXBBRSA-N	536.511	3.414	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1OC	260815291	VNRCOPSVWUMEKV-GOSISDBHSA-N	511.600	3.454	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260987294	PHIJSBLYBFXKHG-CVDCTZTESA-N	549.690	3.201	0	40	KGAB	
COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc(C(=O)OC)c1	408583926	KQRXOBKIFILLJB-UHFFFAOYSA-N	539.404	3.062	0	40	KGAB	
COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(OC)c(OC)c3)cc2)c1	408602126	HWLCJKNTYDBLMZ-UHFFFAOYSA-N	500.573	3.251	0	40	KGAB	
CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)CC2)cc1	408681757	SGVQTGFGMFLWFQ-IBGZPJMESA-N	517.673	3.357	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	409154503	OTCILIVSVHIASO-PSAPEEBNSA-N	644.750	3.019	0	40	KGAB	
Cc1nccc([C@@H]2CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)C2)n1	643558060	AZFQAOFVXLYMDP-RUZDIDTESA-N	519.690	3.495	0	40	KGAB	
CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)NCCCc2ccccc2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC1=O	643575743	JVEHXCFGRFZLIH-RTOKGZNSSA-N	669.823	3.081	0	40	KGAB	
CN1CCCCCOc2ccc(C(=O)NCCn3nccc3NS(C)(=O)=O)cc2Cc2cccc(c2)C1	643579849	HSGBDQDEPJVJNV-UHFFFAOYSA-N	525.675	3.270	0	40	KGAB	
O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)Nc1c(F)c(F)c(F)c(F)c1F	3233153	AXDHJXGYDSCFTH-UHFFFAOYSA-N	510.412	3.491	0	40	KGAB	
CCOC(=O)CNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc2ccccc12	6546701	VTBLNBBWLKFUEC-HSZRJFAPSA-N	549.584	3.184	0	40	KGAB	
COc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3ccccc32)c1	8648278	RKQPTNNJLQRNFL-UHFFFAOYSA-N	558.591	3.026	0	40	KGAB	
COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cc(OC)ccc4OC)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1	8770725	QKHAKCBSXYIUTO-QEGGNFSNSA-N	511.534	3.474	0	40	KGAB	
CC(C)Cn1c(N)c(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)c(=O)n(C)c1=O	12539203	MOZBNYDVNQEKLA-UHFFFAOYSA-N	508.579	3.147	0	40	KGAB	
CC(=O)NCc1ccc(S(=O)(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2ccc(C)cc2)cc1	13011940	LRMQGXJMQXIJGN-XMMPIXPASA-N	506.584	3.176	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(C)cc3)CC2)cc1	13668784	BJEHNEMDQLOSBT-UHFFFAOYSA-N	527.668	3.032	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2nc(CC(=O)N3CCc4cc(OC)c(OC)cc4C3)cs2)cc1	13725129	VMAHENSBUFDESY-UHFFFAOYSA-N	503.602	3.097	0	40	KGAB	
CC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N=C(N3CCN(C(c4ccccc4)c4ccccc4)CC3)N2)cc1	19944185	ARDDBUUCEMEEPF-AREMUKBSSA-N	509.610	3.479	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)CC2	95848785	DINYYSXLAGRWQI-YKOIQBNJSA-N	703.763	3.122	0	40	KGAB	
COc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1Cl	97979092	XBSJKUSFHWVBIW-VGSSETLESA-N	526.061	3.190	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C(=O)NC4CCCCC4)[C@@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1	100431040	YWMHZVGITHZNFN-XKFYSFDTSA-N	507.631	3.298	0	40	KGAB	
CC(=O)CCc1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)cc1	103003289	XOMYULVJAZRGSK-HXUWFJFHSA-N	604.361	3.479	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)O[C@H](C)C(=O)N2CCCc3ccccc32)C(C)C)c1	103135686	ZMMMQXGZAOQMAL-NLFFAJNJSA-N	543.686	3.383	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)S(=O)(=O)c1ccccc1	113632412	HYMJCMYLHSMIGB-UHFFFAOYSA-N	557.694	3.040	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4c(Cl)cccc4Cl)CC3)CC2)cc1	139715991	ADVJAFNXXJGGBH-UHFFFAOYSA-N	574.552	3.377	0	40	KGAB	
O=C(COC(=O)Cn1cc(I)c(=O)c(I)c1)Nc1ccccc1C(=O)c1ccccc1	150512785	KYAIDMYRLROIAP-UHFFFAOYSA-N	642.187	3.470	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	223108817	QZLINADRCLIJMY-FQEVSTJZSA-N	503.665	3.144	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223918821	XZWRKMYMJGOBCH-QGZVFWFLSA-N	557.486	3.145	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223989771	NERJTVLMCMMRGE-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224005761	WUPPZPFPTADILP-HSZRJFAPSA-N	507.628	3.324	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224047689	HDIJBKXGENXJEH-QHCPKHFHSA-N	533.691	3.236	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCO2	224075300	ZPKZMRKKPBXXTH-KRWDZBQOSA-N	521.611	3.043	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224581318	ORCMOUZHHRBUPR-XMMPIXPASA-N	520.671	3.327	0	40	KGAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224944156	DBUWIMQBWUWFTR-XMMPIXPASA-N	537.613	3.135	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224952698	DBEGWIUCDCWCPG-XMMPIXPASA-N	503.665	3.083	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225020531	CZYHYJCZOZLRRW-KRWDZBQOSA-N	526.055	3.067	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	225159228	ODCNTUMTHBVWPF-IBGZPJMESA-N	519.639	3.467	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225272763	FCJGIEJLJCAVIM-OAQYLSRUSA-N	521.611	3.044	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225502725	GIKXSMAWVIQNHW-SFHVURJKSA-N	524.481	3.465	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	225549511	SEFCDMUUNYAYAG-MRXNPFEDSA-N	530.068	3.075	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225662734	XIAQRXYZFOBMQN-UTKZUKDTSA-N	503.596	3.082	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260772199	GUENLPUMKKWKTJ-HXUWFJFHSA-N	561.701	3.345	0	40	KGAB	
COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)c1	260799727	QGUMXFJGDBJRRB-QGZVFWFLSA-N	510.056	3.301	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OCC)cc1	408824310	GRSYICMMEXQXRP-FCKOQQNDSA-N	506.580	3.122	0	40	KGAB	
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(=O)OC)c(OCC)c1	409036468	RLNGFAZDFILYJT-JSXXSUDDSA-N	750.564	3.287	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409107226	QCWHJIZUVQUYFT-OOIVEFLKSA-N	607.470	3.318	0	40	KGAB	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c2=O)=N1	409170619	VUZQKXCFJBYFAM-HTCWZNLXSA-N	596.105	3.078	0	40	KGAB	
CCc1nccn1CCOc1cc(CN2CCOC[C@](O)(COc3ccc(F)c(F)c3)C2)ccc1OC	585282619	LTSFIGFIRKRCFP-MHZLTWQESA-N	517.573	3.454	0	40	KGAB	
CC(C)CCN1CCC2(CCOc3cc(-c4ccccc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1	1548889628	JOTJZRGGYFSBCD-RPBOFIJWSA-N	541.714	3.257	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](SC2=N/C(=C\c3ccccc3)C(=O)N2c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	8417060	AKCZYLVRRRRJPS-JNZIJISZSA-N	610.641	3.247	0	40	KGAB	
COc1cccc([C@@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1OC	13029287	IJXWOONAYJOPNF-KOSHJBKYSA-N	509.607	3.112	0	40	KGAB	
O=c1c(-c2ccccc2CN2CCOCC2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2cccs2)C1	15672352	XJVNXIJYNWOVHD-PZJWPPBQSA-N	511.669	3.217	0	40	KGAB	biogenic,in-vitro
COc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)c1	20760811	DQOVDNNUWFTIJS-ZRIOWSNCSA-N	506.562	3.385	0	40	KGAB	biogenic
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22866328	FQDFFPLCIWUFRV-AREMUKBSSA-N	545.644	3.304	0	40	KGAB	
Cc1ccc(C(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1	38139401	XHYCLHWRSFFUKB-UHFFFAOYSA-N	536.650	3.444	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@H]3[C@@H](C2=O)[C@H]([C@H](O)c2ccc(Cl)cc2)N[C@@]32C(=O)Nc3ccccc32)cc1OC	101392476	WTUMFIBVVMVIOG-XCTNGXHESA-N	562.022	3.054	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1C	103012658	OYEPBPQCABIBPX-UHFFFAOYSA-N	573.693	3.397	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	222520250	LJHNDWSFVSCBGC-WZONZLPQSA-N	507.628	3.322	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222814916	OCOLTWCHYKMILS-QGZVFWFLSA-N	527.062	3.424	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222929881	PYFNLHOFLOTSSO-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	223409937	XFTKMLBVLOBCKV-JOCHJYFZSA-N	510.056	3.448	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223509557	HJTVPIMMHCXXOX-NRFANRHFSA-N	539.654	3.453	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223646068	OJYBNUDSASVVNF-QHCPKHFHSA-N	520.671	3.471	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)c1	226051386	HVRHHBBLLPAPET-UHFFFAOYSA-N	552.074	3.395	0	40	KGAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1	247942924	NTGOAKKICKTSBY-JPPUBGEISA-N	519.561	3.294	0	40	KGAB	
CCc1nc(S/C(=C\c2cc(I)cc(I)c2O)C(=O)O)n[nH]1	408631888	MVYGWLDHYXYYIO-WTKPLQERSA-N	543.124	3.500	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408839691	CCZCCAHBUVAOCU-RSCAPRFBSA-N	652.438	3.014	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@@H]1c1ccccc1	408858887	QQICGVCDFRMJHJ-XYSGSMRZSA-N	516.417	3.220	0	40	KGAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(OC)c(O)cc3Br)c2=O)=N1	409031472	GWAIUBPYIQCTPW-XQJRBFNUSA-N	529.412	3.275	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OCC(=O)OC)cc3Br)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035981	KUDHBHBPQQXUGF-IXKOTSKLSA-N	733.590	3.072	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c2=O)=N1	409163850	YRDMARLVPANFEV-CWPZDHDOSA-N	633.723	3.317	0	40	KGAB	
CCc1nccn1CCCOc1cc(CN2CCN(C(=O)COC)C[C@](O)(COc3ccc(F)c(F)c3)C2)ccc1OC	585273192	BADZENNNKUIVAQ-HKBQPEDESA-N	602.679	3.302	0	40	KGAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)Cn3cccn3)C2)cc(C)c1Cl	585287810	SHSCFUMCAAEQCK-AREMUKBSSA-N	503.043	3.215	0	40	KGAB	
Cn1cc(CC(=O)N2CCCCC3(CCN(Cc4ccccn4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)c2ccccc21	643578432	WLFJLSAVIXNGJR-URLMMPGGSA-N	562.711	3.066	0	40	KGAB	
COCC(=O)N1C[C@H](CC(C)C)N(C(=O)CSc2nc(-c3cccnc3)nc3ccccc23)CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)C1	643912764	BFJJMWVUVZNIPW-ZIQYKXBHSA-N	669.845	3.049	0	40	KGAB	
CCCN(CCC)C(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccco3)cc2)c(=O)c2ccccc21	9616775	BDFBSCRACBZBRO-UHFFFAOYSA-N	516.598	3.383	0	40	KGAB	
COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@@H]4CCCO4)CC(=O)N32)cc(OC)c1OC	16031364	GKZSVBLZGICNGG-WOILTVAASA-N	505.571	3.058	0	40	KGAB	biogenic
Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1	19940597	ZPOHPFQLKFAJSS-RDGATRHJSA-N	503.582	3.053	0	40	KGAB	
CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(Cl)ccc1O	20416367	YFTSMPPRNZMZSG-UHFFFAOYSA-N	514.004	3.493	0	40	KGAB	
CC[C@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(CC(=O)Nc4ccc(C)cc4)c(=O)n3c2c1	45943448	JOBGFXIJCJFTIA-IBGZPJMESA-N	518.618	3.332	0	40	KGAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	98008012	YBVNKROHPJYJDC-UHFFFAOYSA-N	534.704	3.035	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cccc(C)c3C)S(=O)(=O)c3ccccc3)CC2)cc1	100083581	NDNLJRWLUSBRQI-UHFFFAOYSA-N	541.695	3.340	0	40	KGAB	
COCC1=C(C(=O)OC)[C@@H](c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C(=O)N1	136667929	FFXFCSQUTLDLAR-RUZDIDTESA-N	557.598	3.479	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	222443404	GSLKUWOVEXDDKT-HSZRJFAPSA-N	531.675	3.254	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	223420235	XIQSTQPHYRLSHC-VWLOTQADSA-N	509.628	3.444	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223690635	JBMWWHQACAWJJQ-HSZRJFAPSA-N	503.665	3.226	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223744388	GDJWJMRHTSSMHJ-OAHLLOKOSA-N	530.872	3.422	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224529616	NHYZGIWGVKCBFB-OAQYLSRUSA-N	540.480	3.167	0	40	KGAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224627193	DMQNYMFOQJOMEH-DEOSSOPVSA-N	503.665	3.227	0	40	KGAB	
CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC	225629348	BUFCCHKQROGPTH-JOCHJYFZSA-N	539.676	3.062	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1Cl	226047327	QPULRUSJBDKIGW-UHFFFAOYSA-N	584.160	3.283	0	40	KGAB	
CC(C)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(N(C)C)cc1	245229011	LDAMWTAAPYPHJT-XHIOTYGBSA-N	541.695	3.475	0	40	KGAB	
O=C(CN1CCC[C@@H]1Cc1c(C(=O)O)sc2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	257254947	KFKHYTMNFGAKPB-LJQANCHMSA-N	543.667	3.266	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)(C)C)c1	260867625	ANRIHJDRDAUSLB-LJQANCHMSA-N	506.644	3.079	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	260873221	BGXQDKOIWSVYTR-YKSBVNFPSA-N	503.665	3.492	0	40	KGAB	
Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N3CCCCC3)cc1)O2	260890975	WBSJIVBIDTYFDX-MUUNZHRXSA-N	599.731	3.321	0	40	KGAB	
O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCN1CCOCC1	408621729	NXNCOQJHKMCNGM-UHFFFAOYSA-N	520.866	3.286	0	40	KGAB	
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(OCC)c(OCC(=O)O)cc2Br)C1=O	409016438	SVHOLJLSGUUJCZ-MIJYTDESSA-N	502.339	3.299	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3OC)c(=O)n2[C@@H]1c1ccccc1OC	409097067	FRJZCIRORFMNMP-GOOXQAOHSA-N	551.665	3.138	0	40	KGAB	
Cc1nc(S(=O)(=O)N2CCC(N3CCN(c4ncc(C(F)(F)F)cc4Cl)[C@H](C)C3)CC2)cn1C	618255807	AFKNUXRFOUFPKQ-CQSZACIVSA-N	521.009	3.160	0	40	KGAB	
CCc1nccn1CCOc1ccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(F)cc3)C2)cc1OC	2037931621	DOZXEAOKMAOEAR-GDLZYMKVSA-N	540.636	3.146	0	40	KGAB	
C[C@@H](C(=O)OCC(=O)OCCCCO[N+](=O)[O-])c1ccc2cc(OC(=O)CCCCCO)ccc2c1	2060999837	YJHOLBVMTOCDDY-GOSISDBHSA-N	505.520	3.476	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2CC)cc1	6860629	XDMVIKGUPKTLNW-YKSBVNFPSA-N	551.669	3.469	0	40	KGAB	
C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)CC1)C(=O)O	15970351	LBKKXZHONYYZHI-RDPSFJRHSA-N	535.641	3.498	0	40	KGAB	biogenic
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCC1)N1CCN(C2CCCCC2)CC1)OCO3	20080877	KAAWEFIAVFQZEQ-VWLOTQADSA-N	505.623	3.398	0	40	KGAB	
COc1cc(C(=O)OCCCN(C)CCN(C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	22463202	KRQAMFQCSAJCRH-UHFFFAOYSA-N	592.686	3.396	0	40	KGAB	in-man
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1OC	38145758	OKWKGKJOCRGRMZ-AYWVHJORSA-N	586.649	3.477	0	40	KGAB	
CSCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	85867236	GCQCHPCDHYWFIR-IARZGTGTSA-N	712.870	3.086	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	100202529	WQKPAQPFBXYPIG-PNDZLGSGSA-N	587.448	3.307	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1OC	100335740	QRBDQJVUJNRGAM-ONOMSOESSA-N	573.606	3.247	0	40	KGAB	
Cc1ccc(NC(=O)[C@H](C)OC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1	195530011	CMVFOZGHBJAZMH-KEMNEGMWSA-N	525.067	3.464	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	215970895	ZSPRKZBKKHFUBY-UHFFFAOYSA-N	530.068	3.462	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222982297	ZCFBTWBEBBTENB-FQEVSTJZSA-N	510.454	3.077	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223029810	GYSOQLXYLIDKCU-FQEVSTJZSA-N	510.454	3.077	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223480838	NFPUAOKLBDLVRO-SANMLTNESA-N	540.661	3.215	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)COc2ccc3ccccc3c2Br)cc1	224234462	LOYVIEFDSPAXLE-UHFFFAOYSA-N	507.406	3.427	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224542466	AXEYQUCQZFKKEY-QHCPKHFHSA-N	507.628	3.324	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224751716	MDAOMLIQQNWJOE-HSZRJFAPSA-N	507.628	3.180	0	40	KGAB	
COc1ccccc1N(CCCC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225512819	CFMFMWGCKQHXEK-NRFANRHFSA-N	503.665	3.492	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225566778	BIZUBPWCLQWRCY-HNNXBMFYSA-N	501.983	3.326	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225584541	ZZTVLGWAVLYVIN-HNNXBMFYSA-N	501.983	3.326	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260813680	SWVAHQCVIAAQQP-LJQANCHMSA-N	519.639	3.467	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260962748	LFVGPZCIPWKQGD-UGKGYDQZSA-N	517.648	3.212	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	261040281	YOJRCPRZUJNAEQ-MOPGFXCFSA-N	507.628	3.322	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(C)(=O)=O)cc2)c1	408546487	SWNSMMICCKWALF-UHFFFAOYSA-N	505.574	3.128	0	40	KGAB	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@@H]43)[C@H]21	524731050	INGHYZKZWLBSHT-SUEGEBTOSA-N	572.662	3.458	0	40	KGAB	biogenic
CC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CN(C)C2CCCC2)CC(=O)N1	643557296	YDTQGHJKAYURRO-NRFANRHFSA-N	521.102	3.476	0	40	KGAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CCC(=O)N(C)CCCC(=O)N(C)CC(=O)N1	643571619	HHYYYHCIALJTBH-SMCANUKXSA-N	709.860	3.189	0	40	KGAB	
Cc1ccc(Cn2nnc3c(=O)nc(C4CCN(S(=O)(=O)c5ccc(C(F)(F)F)cc5)CC4)[nH]c32)cc1	6161769	WIWKUKOKTVTGNL-UHFFFAOYSA-N	532.548	3.458	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cnc2ccccc2c1	6177126	RXOFUOJYCNTHAP-QFZWHJMWSA-N	550.637	3.131	0	40	KGAB	
COc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)cc1OC	12562041	YKHKQXBQPFOUJV-YRNVUSSQSA-N	515.632	3.367	0	40	KGAB	
COc1ccccc1CN(C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	20108824	SKPZVGIWCDHWFU-UHFFFAOYSA-N	500.548	3.459	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	32189097	ABLFNUXKRXJKBS-AQIZGWBQSA-N	517.607	3.307	0	40	KGAB	
O=C1[C@H]2CC=C(Cl)C[C@@H]2C(=O)N1CN(CCOCc1ccccc1)CN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O	33353604	QCXZTEQVOHGODQ-BJESRGMDSA-N	546.451	3.456	0	40	KGAB	
COc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCCC2)cc(OC)c1OC	40476186	ZQZMSRDZGUGFJT-UHFFFAOYSA-N	533.647	3.366	0	40	KGAB	
Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4F)CC3)n2Cc2cccc3ccccc23)n(C)c1=O	57010900	ICUPWCKQZMATMS-UHFFFAOYSA-N	512.589	3.097	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1	60028248	IWQVDAGSLIHBHO-UHFFFAOYSA-N	556.106	3.314	0	40	KGAB	
COc1ccc(CCNC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3ccccc32)cc1OC	67335373	HGJZKNCUACQYND-UHFFFAOYSA-N	507.974	3.241	0	40	KGAB	
CCn1c(=O)c(C(=O)CN(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(N)n(Cc2ccccc2)c1=O	97981562	HNIHGEKBAWOAHU-UHFFFAOYSA-N	551.953	3.086	0	40	KGAB	
CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c1I	150480842	OUTPKPRZBMCMJE-UHFFFAOYSA-N	790.090	3.312	0	40	KGAB	
COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccccc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1	222706889	CUPQCNNBUSWOFJ-QHCPKHFHSA-N	537.682	3.233	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)c2ccc(OCC)c(CN(c3ccc(F)cc3)S(C)(=O)=O)c2)CC1	224805996	YEXXKWZONBOCHH-UHFFFAOYSA-N	507.584	3.105	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225144110	HSVSESSTKYGZPJ-QFIPXVFZSA-N	519.664	3.112	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225400244	CJGWFCOBLBLUPT-QFIPXVFZSA-N	510.056	3.448	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccc(F)cc2)cc1	226067208	QLWBHEWZRMEFEW-UHFFFAOYSA-N	573.712	3.468	0	40	KGAB	
CN(CC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1)C(=O)OC(C)(C)C	257298052	RJXWLTMZKKFIPT-SANMLTNESA-N	524.058	3.443	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261049438	ZUVRWTNWWCXDMN-SJORKVTESA-N	524.039	3.167	0	40	KGAB	
COc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1	408688423	WRBAAXRCCJPTNY-CWZLYDKRSA-N	510.546	3.458	0	40	KGAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O	408689986	SXJVRSXYPQPBSJ-UHFFFAOYSA-N	503.349	3.440	0	40	KGAB	
Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1	408703135	DTPBXDYTVFLSMB-GOSISDBHSA-N	545.639	3.360	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c2=O)=N1	409151044	GAINGNLHCMBQEO-PVPFEYIBSA-N	594.693	3.112	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(I)c1OC	409214306	SIXCNJMRPKKGLN-CXUHLZMHSA-N	539.301	3.369	0	40	KGAB	
CC(C)N(C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@H]1C[C@@H](CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1	605692448	LXFOLMYKSYSZQS-MDZSAPGCSA-N	562.719	3.323	0	40	KGAB	
O=C(O)COCCOC(=O)COCCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl	2060993419	YYLBDYBHXVTZSX-UHFFFAOYSA-N	500.331	3.484	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CCN(c4nc5ccccc5s4)CC3)cc2c1	6196963	YFNTZQHEYWZPNA-XMMPIXPASA-N	546.657	3.081	0	40	KGAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc3ncccc3c2)cc1	6245127	RMVNLAZXFXZRIW-HYBUGGRVSA-N	544.637	3.364	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1	6462060	FCYHNWFPJMROAS-HXUWFJFHSA-N	511.604	3.231	0	40	KGAB	
O=C(Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2cc3c(cc21)OCO3)Nc1ccc(Cl)cc1	8593938	IXTCLLLGOWHOQG-UHFFFAOYSA-N	531.912	3.282	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O	13064306	KKHBENUHALCUDG-DEOSSOPVSA-N	504.591	3.282	0	40	KGAB	
COc1ccccc1N1CCN([C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1	19940331	IOQWAUVYVIXFIV-CUNXSJBXSA-N	529.645	3.231	0	40	KGAB	
COc1ccc2c(C)c(CCC(=O)N3CCC(C(=O)N[C@H](Cc4ccccc4)C(=O)O)CC3)c(=O)oc2c1C	102496913	UDDLQPQKIJUXHP-XMMPIXPASA-N	534.609	3.402	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1	102996634	XDSPWASOHYASQN-UHFFFAOYSA-N	551.593	3.347	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	111459757	JIWAUKSRNOLTOW-PNDZLGSGSA-N	542.997	3.198	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	222964117	HCOBVXSUUIUQCH-AWEZNQCLSA-N	504.411	3.452	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC)cc1	223162066	ZAXBYJPTXLIDIK-AREMUKBSSA-N	525.646	3.443	0	40	KGAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223220662	WCTUBIWIWCTIQK-PMERELPUSA-N	609.745	3.261	0	40	KGAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224134982	QAYMENPGGDESAT-RUZDIDTESA-N	533.650	3.306	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225194307	UIBUYDKRRUDCJF-SFHVURJKSA-N	503.596	3.084	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225661324	YVGDLDOAZSMBQJ-PGRDOPGGSA-N	524.634	3.300	0	40	KGAB	
CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(C(=O)OCC)cc3)c(=O)n21	409019829	XRPGNRMMDJPKLS-INZJWMLVSA-N	594.686	3.399	0	40	KGAB	
COC(=O)COc1c(Br)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1Br	409066549	OZNCDJXHJSCUJS-OPYOOOJUSA-N	537.182	3.361	0	40	KGAB	
COc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)c1	409161009	SGPQIRHTHBEVLP-LJQANCHMSA-N	517.538	3.111	0	40	KGAB	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@@H]43)[C@@H]21	524731048	INGHYZKZWLBSHT-POGOCVFTSA-N	572.662	3.458	0	40	KGAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(C(C)(C)C)cc1	2059863	MLRRSDVPXNWUKH-UGUGFTGJSA-N	515.635	3.442	0	40	KGAB	
CC[C@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccccc3OC)C(=O)N12	2968517	NCJHRQWPIYJBIT-JXFKEZNVSA-N	507.616	3.008	0	40	KGAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc3ncccc3c2)c1	6176933	XZHNMSACTRLJKK-HYBUGGRVSA-N	560.636	3.064	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2ccccc21	9809726	FKKPJJAFURMIOZ-QPLCGJKRSA-N	507.593	3.368	0	40	KGAB	
COc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1	15971977	BFDGTYNIQISKPM-ANARSLNQSA-N	510.525	3.483	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(=O)(=O)c1ccccc1	16290942	YRTDBDIPLUWFRH-UHFFFAOYSA-N	523.611	3.310	0	40	KGAB	
Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1	19940590	FZLONIVYAMRKNX-NBGIEHNGSA-N	503.582	3.053	0	40	KGAB	
COc1ccccc1N1CCN([C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1	19940830	QVKZHWPYAODWLC-AJTFRIOCSA-N	529.645	3.231	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(F)c(Cl)c1	22528223	DJMUIZQKOBZACD-UHFFFAOYSA-N	512.972	3.080	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)o1	100277827	UYIOCRJJJWTXHP-JTSKRJEESA-N	526.644	3.430	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)o1	100277829	UYIOCRJJJWTXHP-HTAPYJJXSA-N	526.644	3.430	0	40	KGAB	
COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=N[C@H](CCC(=O)NCc4ccco4)C(=O)N23)cc1OC	102746455	FTNJXEWIBUGYCJ-HSZRJFAPSA-N	589.674	3.444	0	40	KGAB	
COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)NC[C@@H](c3ccc(OC)cc3)N(C)C)c2)N(C)C)cc1	102856165	QJSUBOHMALVPTA-NSOVKSMOSA-N	554.713	3.318	0	40	KGAB	
COc1cc(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)ccc1OCC(=O)N1CCOCC1	103041901	LHTDLBWAHYJNJX-UHFFFAOYSA-N	539.610	3.010	0	40	KGAB	
CCCCCn1c(COc2cccc(C)c2)nnc1S[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	103063800	JWCGRMXRLGISSZ-HKFGFSCZSA-N	620.725	3.104	0	40	KGAB	
Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(C(=O)[C@H](C)N)C[C@H]2C)c2ccccc12	115896437	FABRBEGQMXBELT-SELNLUPBSA-N	508.644	3.263	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222428892	XNSLSIKPGBJWCJ-QFIPXVFZSA-N	519.664	3.110	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	222592605	WJMXMEAWGJGRRC-GOSISDBHSA-N	501.555	3.323	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222641903	VTUNGXKXAVXTRA-KRWDZBQOSA-N	510.056	3.447	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCO2	222667704	ALWFEJUGNYCRTB-AWEZNQCLSA-N	530.430	3.042	0	40	KGAB	
O=C(NCCO)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223109654	YWLCBDUKPZZYRB-MUUNZHRXSA-N	584.138	3.462	0	40	KGAB	
COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223436401	AOYPRVYUWWCCDB-HXUWFJFHSA-N	504.605	3.431	0	40	KGAB	
CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223506017	AJBHXOSHYXMQNL-GDLZYMKVSA-N	581.691	3.001	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1	224202840	HKPVPBMZDCGVGN-UHFFFAOYSA-N	596.525	3.090	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224263531	LHJRLOAAYYAPIL-LJQANCHMSA-N	509.072	3.142	0	40	KGAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1	224570427	OPRCNPZDIVNZJR-UHFFFAOYSA-N	506.068	3.030	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224686401	YXLMSXQNZLQDLI-MRXNPFEDSA-N	528.444	3.296	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225412851	WTOGXQJOKYPBGN-LEWJYISDSA-N	503.665	3.428	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225655703	KXVOVPNYJJPTGP-KRWDZBQOSA-N	540.480	3.166	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C(=O)Nc4cc(C)on4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)c1	227141895	RNRGLVKXONCARU-FABVMWFZSA-N	532.597	3.318	0	40	KGAB	
Cn1c(=O)n(C)c2cc(NC(=O)CN3CCC4(CC3)CN(S(=O)(=O)c3cccc(Cl)c3)C(C)(C)C4)ccc21	257325540	WTJWJRDHBAFXFY-UHFFFAOYSA-N	560.120	3.424	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260866400	IYEWYQNZFOMWSX-MUUNZHRXSA-N	566.724	3.473	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@@H]3C(=O)NC(=S)N(c4ccc(C)c(C)c4)C3=O)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408830715	GHFUGEYCZGHFMA-ZTRRBLLISA-N	632.764	3.218	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)ccc4O)c(=O)n32)cc1OCC	408941019	JIABRXYJYUQRNR-ATEMXAKRSA-N	559.438	3.284	0	40	KGAB	
C[C@H]1C(=O)N(C)CCCCN(C(=O)CCN2CCCC2=O)CCCCOc2ccc(Cl)cc2C(=O)N1C	643559064	KFQKRBHAVGRKKH-FQEVSTJZSA-N	535.085	3.053	0	40	KGAB	
CCn1cc(CCC(=O)N2CCC3(CCCCn4cc(nn4)COCCNC3=O)CC2)c2ccccc21	643563995	SRBINKBRBIUTCP-UHFFFAOYSA-N	506.651	3.311	0	40	KGAB	
CN1CCN(CC(=O)N2CCCCC3(COc4cccnc4)CCN(CC3)C(=O)c3ccccc3OCC2)CC1	643580446	KCDAFPDQQXSVMM-UHFFFAOYSA-N	549.716	3.022	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCN3CC(=O)Nc4cc(-c5cccc(OC)c5)ccc4OC[C@H]3C2)cc1	1772594744	QOWMZCDJGSFEEJ-OAQYLSRUSA-N	523.611	3.077	0	40	KGAB	
Cc1c(F)cccc1NC(=O)CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1	2037879950	YPBBSTFZBMQBDM-MUUNZHRXSA-N	508.594	3.040	0	40	KGAB	
C[C@H]1C[C@@H]2O[C@]3(O[C@H]2C(C)(C)O)[C@@H]1[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	2061000911	BTPYUWOBZFGKAI-WERMAFNDSA-N	620.824	3.121	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1	2094245	SHCLQYDJEBZSTH-VTZPFEBOSA-N	528.609	3.404	0	40	KGAB	biogenic
COc1ccn([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)n1	4934531	SWEXKOHXKJATQA-FIGDICHHSA-N	570.554	3.458	0	40	KGAB	
Cc1cn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O	5224010	BJGXIHNHRIWKHA-SFIUMABJSA-N	570.554	3.051	0	40	KGAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccncc2)c1	6442221	NITZURWDJJJSJO-QFIPXVFZSA-N	500.584	3.232	0	40	KGAB	
COc1ccc(CCN(Cc2cc3ccc(C)cc3[nH]c2=O)Cc2nnnn2C[C@H]2CCCO2)cc1OC	20081602	JQBFOJZMIBFPRS-HSZRJFAPSA-N	518.618	3.264	0	40	KGAB	
CS(=O)(=O)N1C[C@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)Oc2ccc(Cl)cc21	20488819	UBSBPJSMFFKGNV-LJQANCHMSA-N	503.930	3.235	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)CC1	22246743	DHMYQORCCZABNM-OAQYLSRUSA-N	509.024	3.040	0	40	KGAB	
CC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)N[C@@H](C(=O)O)C(C)C	70699325	YRUZFCZMMJUAFN-UCKMRUJXSA-N	516.598	3.004	0	40	KGAB	biogenic
CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712388	WYUAOZWPLYOBBN-YSRRZRNESA-N	533.588	3.335	0	40	KGAB	biogenic
CC(C)CN(C(=O)COC(=O)COc1ccc(Cl)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	97982423	CBJVTEPVVQOJOH-UHFFFAOYSA-N	549.411	3.085	0	40	KGAB	
CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	100468894	PLWLPSJYDDHJGR-NRFANRHFSA-N	533.519	3.000	0	40	KGAB	
COc1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)C2=O)cc1Cl	102988054	BQKPKZIOFZYGNL-GOSISDBHSA-N	532.833	3.294	0	40	KGAB	
Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccccc3)N(C)C)c2)c(=O)n(-c2ccccc2)n1C	103022750	ZFMYSKUGAFMSTC-SANMLTNESA-N	547.681	3.342	0	40	KGAB	
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OC(=O)CNC(=O)OCc2ccccc2)[C@@H]1OC(=O)CNC(=O)OCc1ccccc1	150662006	AVUMCTHORAUSFM-JPDBKSEFSA-N	664.664	3.148	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	222529497	GLPSPGBJEDLMFE-VWLOTQADSA-N	511.619	3.141	0	40	KGAB	
C[C@H](C(=O)NCc1ccccc1Cl)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222701276	KWBNTARKJSAERZ-JOCHJYFZSA-N	586.110	3.473	0	40	KGAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223004271	MFYZTMIIHBVQAC-GDLZYMKVSA-N	579.719	3.253	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223255334	JEEVXZDYEFLADN-FQEVSTJZSA-N	516.447	3.321	0	40	KGAB	
CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccco1)c1ccccc1)S(C)(=O)=O	223401667	DNCVEUIAEXXEDX-HSZRJFAPSA-N	504.008	3.211	0	40	KGAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223483061	GHLSDRZOXHFDJF-VWLOTQADSA-N	553.681	3.495	0	40	KGAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1	224299237	XYGLBIXQESYVDP-UHFFFAOYSA-N	543.667	3.389	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1	225159395	FAJWFDLAFBUAAM-IBGZPJMESA-N	549.665	3.475	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225180903	XYAIBWAQIFKNOT-XMMPIXPASA-N	501.649	3.297	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225255064	PWECIXABMCFINH-UIFIKXQLSA-N	518.452	3.424	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1	225738017	IZOUTFOFIJKWRK-NRFANRHFSA-N	529.659	3.350	0	40	KGAB	
CN(c1ccc2sc(C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2c1)S(C)(=O)=O	226090960	MNVDUHTZHBQQDK-UHFFFAOYSA-N	521.686	3.054	0	40	KGAB	
CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]3C(=O)NC[C@H]1O2	253398656	HHDUCCFUOGYVCM-LFNVBFKESA-N	620.747	3.109	0	40	KGAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)COc3ccc(F)cc3)CC[C@@H]2Oc2cccc(Br)c2)CC1	257215656	CRBKMXOEDVKUNX-CYFREDJKSA-N	548.453	3.427	0	40	KGAB	
CN1CCN(C(=O)CC2(COc3ccccc3)CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1	257266307	MCJXJGJAJUPVNY-UHFFFAOYSA-N	506.068	3.354	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2OC)C1	408596977	VKYUDRGCJTXSPS-CQSZACIVSA-N	526.995	3.192	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408725089	FAKHFRJDAGPCEY-JWWRODRKSA-N	573.421	3.004	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035253	PGCKGKFXFYOQGS-SCRHHBKZSA-N	550.633	3.057	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2OC)cc1	409263458	KYLDCIJPRSCUBM-UHFFFAOYSA-N	559.666	3.322	0	40	KGAB	
CC(C)[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cccc(-n3cnnc3)c2)CC(=O)N1	643556581	MOEDQNQVAGTRCF-HSZRJFAPSA-N	539.036	3.106	0	40	KGAB	
C[C@@H]1C[C@@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@@H]1[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	2061000910	BTPYUWOBZFGKAI-NHULXIDMSA-N	620.824	3.121	0	40	KGAB	
NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc(Nc3ccc4c(c3)OCO4)c3ccccc3n2)cc1	2948919	GPIYHAYVLVAYQC-UHFFFAOYSA-N	537.623	3.201	0	40	KGAB	
Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)OCC(=O)Nc2ccc(C)cc2)C3=O)cc1	6166143	FMXYQIJJYGGWPU-LJQANCHMSA-N	557.559	3.265	0	40	KGAB	
COC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)sc(C)c1C	16043529	PWGFKAQWPRRBGD-UHFFFAOYSA-N	519.567	3.115	0	40	KGAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1	59838860	SUYDXHZWFWCFHR-HXUWFJFHSA-N	570.133	3.240	0	40	KGAB	
COc1ccccc1CNC(=O)[C@@H](NC(=O)C1CCN(C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)CC1)C(C)C	70680998	JLPOTACFTSVRAG-UPVQGACJSA-N	578.776	3.337	0	40	KGAB	biogenic
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC(=O)N(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)C(=O)C2)cc1	95101052	VXFUITBMVXSJKA-UHFFFAOYSA-N	817.002	3.050	0	40	KGAB	
COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)s2)cc1	97961324	YWGKTIZEQHVKHI-UHFFFAOYSA-N	533.657	3.314	0	40	KGAB	
CCc1ccccc1NC(=O)COC(=O)CN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3CC)cc2C1=O	97998488	BVWLLNHXKIEKJH-UHFFFAOYSA-N	571.586	3.385	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	103692637	RXIOQRJGJTYZPF-CVMMQCETSA-N	618.975	3.281	0	40	KGAB	
CNS(=O)(=O)c1ccc(S(C)(=O)=O)c(Nc2cc(Nc3ccc4sc(C)nc4c3)ncn2)c1	118535619	GEHJGIGQVQARHA-UHFFFAOYSA-N	504.619	3.194	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	215998988	YTCCPKLHXPPQPM-UHFFFAOYSA-N	547.655	3.225	0	40	KGAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)Oc2ccccc21	216340779	UTVFLXRIFQPLLB-OAQYLSRUSA-N	522.004	3.307	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223947101	RDHSCXFMTAUEAE-CQSZACIVSA-N	530.430	3.042	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	223993141	NANZSVAKFZENQC-NRFANRHFSA-N	503.665	3.412	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224197911	GOKIVQUVKWYVQG-HXUWFJFHSA-N	510.056	3.367	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224263851	RMHYOECGAVNMGJ-SFHVURJKSA-N	538.066	3.067	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224929311	IWBCAFBIBHBZLN-QHCPKHFHSA-N	525.618	3.319	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225430770	PHWXEALQIDSSSW-INIZCTEOSA-N	514.019	3.197	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225513450	ROARDRRUGCCQRM-RUZDIDTESA-N	551.665	3.348	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225715889	VNKDTCMYTWUVMX-GOSISDBHSA-N	524.481	3.405	0	40	KGAB	
CC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O[C@H]2OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O	253389237	CBROZUUXCUMDHN-JWLKYINDSA-N	871.027	3.365	0	40	KGAB	biogenic,in-vitro
CN(C)CCOc1cccc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c1	257239738	HQPKTGBBCOWCCV-GDLZYMKVSA-N	545.124	3.095	0	40	KGAB	
CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	408596161	PQASVSRARDAJAY-INIZCTEOSA-N	511.604	3.244	0	40	KGAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3c(O)ccc4ccccc34)c2=O)=N[C@H]1c1ccc2c(c1)OCO2	408733113	WGQXBKMGTYPEAO-PLQXQRLBSA-N	514.559	3.495	0	40	KGAB	
COC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	408980271	QFDQNWDSOJOFHV-UHFFFAOYSA-N	514.556	3.333	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)c(Br)cc1OC	409232496	ISLNTRIKUHNRPE-CXUHLZMHSA-N	504.337	3.396	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1NCc1ccccc1	575424112	SRTBJZVLXBKHDO-DNQXCXABSA-N	514.669	3.150	0	40	KGAB	
NC(=O)CC[C@@H]1NC(=O)C[C@@H](C(=O)NCCOc2ccccc2)NC(=O)c2ccccc2OCCCCCCCCCCCNC1=O	1615153682	DIYNABQCXHIDRU-VMPREFPWSA-N	651.805	3.140	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1ccc(Cl)cc1	852195	GOGSCQZGRREEMW-MRJHHRETSA-N	507.999	3.188	0	40	KGAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)Nc1ccc(F)cc1F	3228359	MIKOZAJHLOOQRX-UHFFFAOYSA-N	509.314	3.088	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Sc2cc(Cl)ccc2Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4353116	SZUCOOLVALZRNF-ZDNSCYFHSA-N	509.360	3.169	0	40	KGAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2c[nH]c3ccccc23)cc1	6600944	MCDWFIMWWUOPGU-UUOWRZLLSA-N	562.652	3.388	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)cc1	6973689	FHNRCQRGJGXGHA-QHCPKHFHSA-N	549.584	3.382	0	40	KGAB	
CCOc1ccc(OCc2nnc(SCC(=O)N[C@H]3CCS(=O)(=O)C3)n2-c2ccc(Cl)cc2)cc1	8685294	NKWPLLSQCFEXET-KRWDZBQOSA-N	537.063	3.294	0	40	KGAB	
CCn1cc(C(=O)Nc2nnc(C)s2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21	9087244	DWEZMGJLFVLWPK-UHFFFAOYSA-N	510.551	3.128	0	40	KGAB	
Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)o2)c1	12714933	PCZIRLCVBIEHSB-LAUBAEHRSA-N	511.604	3.026	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NC[C@H]1CCCO1	12887456	KRFNIBVBZRNIBR-DKSDRHEWSA-N	514.626	3.464	0	40	KGAB	biogenic
COc1cc(C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)cc(OC)c1OC	16047822	XTWBLHBINXYQPG-UHFFFAOYSA-N	519.557	3.377	0	40	KGAB	
CCOC(=O)C(=O)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3	20292617	DCJXXIMXFMBOPD-UHFFFAOYSA-N	502.618	3.152	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCO3)[C@H](C(=O)NC2CCCCC2)c2cccs2)c1N	100272523	MTTKIIQBEHAQKF-FQEVSTJZSA-N	527.628	3.451	0	40	KGAB	
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(N(C)C)cc5)[C@H]34)[C@@H]2C1=O	101175013	DOHQHOWTYQATKV-ZAPBJXTKSA-N	527.668	3.085	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	110196718	KNENRQDREXZHHZ-PLQXQRLBSA-N	538.622	3.308	0	40	KGAB	
C[C@H](C(=O)NCCO)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222787223	USZJFQHMAZRAOG-GOSISDBHSA-N	564.035	3.185	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223938427	XWXHYTIPSWTIEM-AWEZNQCLSA-N	504.411	3.452	0	40	KGAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224375286	CVQFZUCDNILBEZ-UHFFFAOYSA-N	575.684	3.391	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCO2	224633284	LXAZNFLOBAFDIS-KRWDZBQOSA-N	524.039	3.167	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	260935990	CBQMMPUBTHQJQU-LJQANCHMSA-N	547.649	3.229	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccco4)c(=O)n32)c(OC)c1	408976954	HGIHAAYSEHBJLG-FCKOQQNDSA-N	501.564	3.484	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(Cl)c1OCC(=O)O	409377098	GGCOGDISUXUTEY-GRSHGNNSSA-N	516.959	3.433	0	40	KGAB	
COc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)Nc3ccccc3F)c2=O)cc1OC	585148575	NOOXASSZZXCKAW-UHFFFAOYSA-N	562.598	3.097	0	40	KGAB	
C[C@H]1COCCCCC2(CCN(C(=O)CCCc3nc4ccccc4s3)CC2)C(=O)N[C@@H](C)C(=O)N1	643564221	ZLLWRAIDVQEDCY-PMACEKPBSA-N	514.692	3.438	0	40	KGAB	
CC(C)CN1CCC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1	1548891103	WGBPZDMELFDARH-QPPBQGQZSA-N	563.667	3.145	0	40	KGAB	
O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21	1857523722	ULYHFCRMWMOOIB-UHFFFAOYSA-N	795.920	3.182	0	40	KGAB	
C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)C3CCC3)nc1[C@H]2CC(=O)NCc1cccnc1	3841618	RJYBKDWVXJTBFY-BWSFKYGTSA-N	512.676	3.399	0	40	KGAB	biogenic,in-vitro
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(OC)c(OC)c2)c1	6074837	JBGGOWVBSMKJKE-NRFANRHFSA-N	541.630	3.153	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(Cl)c1OCC(=O)O	8450530	NHFZGCBXZLRUJD-DEDYPNTBSA-N	546.001	3.197	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2N2CCOCC2)cc1	12564280	GKHGSNAXKJARHN-UHFFFAOYSA-N	511.556	3.314	0	40	KGAB	
Cc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)cc1	13119697	DQHVTYNEEWIYQB-HXUWFJFHSA-N	516.641	3.061	0	40	KGAB	
CCCOC(=O)OCO[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C	44699776	FSHYLBFEGOTZGO-DUUVKCCLSA-N	519.448	3.037	0	40	KGAB	in-vitro
CCCc1nn(C)c2c(S)nc(-c3cc(S(=O)(=O)N4C[C@H](C)N[C@H](C)C4)ccc3OCC)nc12	59726312	SCLUKEPFXXPARW-GASCZTMLSA-N	504.682	3.041	0	40	KGAB	in-vitro
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c2ccc(F)cc2)cc1	60060895	NIFZYJMEJPMGNZ-UHFFFAOYSA-N	577.656	3.461	0	40	KGAB	
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1	97981606	SDMJQQULHDHOPE-UHFFFAOYSA-N	558.720	3.345	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(C2=C[C@@](C)(c3ccc(S(=O)(=O)N(C)C)cc3)Nc3nc(C(F)(F)F)nn32)cc1	97982703	MIBBNZVXMMVPOT-QFIPXVFZSA-N	570.619	3.028	0	40	KGAB	
CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@H]3[C@H](O)[C@@]4(C)O[C@@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6[C@@]4([C@@H]12)[C@@H]35	100767927	OVZIMEDUADJHPN-RARWDTEPSA-N	512.643	3.014	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222844996	VVFQVLFZRPLJJN-INIZCTEOSA-N	524.039	3.167	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222898057	ZEBJVBXHNPWHPG-FQEVSTJZSA-N	557.644	3.244	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223671941	QCPGRRZZOXRJJL-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1OC	223878846	KQTYTHVPGILIKT-SFHVURJKSA-N	535.638	3.085	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224146526	XTMDTUOIKLBBNB-QHCPKHFHSA-N	518.655	3.305	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224693004	UNGFSDFBRIGBJO-QFIPXVFZSA-N	502.681	3.168	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	224921336	OIKJZSMKQHDJCK-QHCPKHFHSA-N	533.691	3.440	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225444344	KHHSSKRGJMSGLH-XMMPIXPASA-N	516.708	3.292	0	40	KGAB	
Fc1ccc(C2(CNC(=S)Nc3nc(Sc4ncccn4)cc(N4CCOCC4)n3)CCOCC2)cc1	226000894	WQWXHNHHOHORDJ-UHFFFAOYSA-N	541.678	3.428	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4cc(C)on4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	245230507	SZDPEYXZRDFRRK-WWSUGTPMSA-N	548.640	3.162	0	40	KGAB	
CC(C)Cc1cc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)n(C)n1	257254932	KFHUFNXVISVRNU-CPJSRVTESA-N	560.537	3.455	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260751339	QFULJGZIOLMDOX-GOSISDBHSA-N	510.056	3.365	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260861108	BLHFJXAZLJZVKI-OAQYLSRUSA-N	503.665	3.268	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260866393	IXPMLCSKCGCABT-QGZVFWFLSA-N	540.480	3.166	0	40	KGAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1ccccc1C(F)(F)F	408664475	ZRZNCCFNDMEKLL-CYBMUJFWSA-N	528.281	3.143	0	40	KGAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(O)c(I)c3)c2=O)=N1	409038801	PNKWFKXMMLVDQX-JKALPCAWSA-N	546.386	3.109	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c2=O)=N1	409164989	QRISEVJENYKISI-WGJPBTIMSA-N	679.792	3.232	0	40	KGAB	
CCc1ccc(C(=O)COC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1	409181511	CGLVVFJJPHAAKV-LJQANCHMSA-N	526.394	3.381	0	40	KGAB	
O=C(CN1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O)Nc1ccc(F)c(F)c1F	409271076	IUDRTKJSPPZJAE-WOJGMQOQSA-N	535.500	3.017	0	40	KGAB	
CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)c2ccc(-c3ccccc3F)o2)CCCCOC[C@@H](O)[C@H]1O	643551501	LQXIOCXVIXMLIE-IZGUMNNXSA-N	548.652	3.338	0	40	KGAB	
CS(=O)(=O)N1CCC[C@@H](c2cnc(CCC(=O)NCCN3CCC4(CCCCCc5ccccc5OCCNC4=O)CC3)cn2)C1	643561450	MLZCMPUDXSZUGZ-MUUNZHRXSA-N	654.878	3.058	0	40	KGAB	
CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CN(C(=O)Cc3ccccc3Br)CCO2)CC1	2037905372	RRJJCXWPTRZVBT-SANMLTNESA-N	564.908	3.486	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	2355552	PCUHIOHPEZTSMB-YMSBRDKKSA-N	508.596	3.214	0	40	KGAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)o2)c(C)c1	12714894	CXCMMSBLIGGOKD-IERDGZPVSA-N	511.604	3.026	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H]2CS[C@@]3(c4cccs4)CCC(=O)N23)c1	13138129	AQERWERUNHNVBY-HTAPYJJXSA-N	509.675	3.317	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C)o2)n2c(s/c(=C3\C(=O)Nc4ccccc43)c2=O)=N1	17135921	KDXHJDOXFDRGKR-UGUGFTGJSA-N	510.575	3.406	0	40	KGAB	
Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)c1C	19941259	FDZWDAOXRZSYPJ-DIPNUNPCSA-N	527.643	3.201	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2cc(C)ccc2C)CC1	19973151	JRLIZDHRYZEZLO-SANMLTNESA-N	501.635	3.306	0	40	KGAB	
CCCc1ccc(OC[C@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1	22914690	GAEIXBOXEMOUKU-XMMPIXPASA-N	501.627	3.446	0	40	KGAB	
CCN(C(=O)COC(=O)CSc1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	32666489	FYDXHYZWXMXOIB-UHFFFAOYSA-N	518.595	3.009	0	40	KGAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	35877452	IMVGSRICQLARGJ-YRIIQKNPSA-N	520.545	3.261	0	40	KGAB	biogenic
CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)OCC(=O)c1ccccc1	70665592	FLGUSIZTJGBZSZ-IPXCCWATSA-N	624.735	3.035	0	40	KGAB	
CCOC(=O)c1c(NC(=O)CCS[C@H]2NN[C@@H]3Sc4ccccc4N23)sc(C(=O)OC)c1C	96305960	IXEKOBJUZYCPAG-SFTDATJTSA-N	508.647	3.369	0	40	KGAB	
CSCC[C@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12	98006374	GLPSZJCTYPQYIM-PHYYPVPISA-N	566.683	3.349	0	40	KGAB	
COc1ccc(CCNC(=O)CCn2c(SCC(=O)Nc3cc(C)on3)nc3ccccc3c2=O)cc1OC	98049454	ZPIVTTINXIKAQL-UHFFFAOYSA-N	551.625	3.190	0	40	KGAB	
COCCO[C@H]1[C@@H](O)[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cc(C)c(=O)[nH]c1=O	100219121	WIPCVBQXKBWNRC-OEJLITGSSA-N	618.683	3.161	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2cccs2)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1N	100323934	KGZORHVWVTYKPR-NRFANRHFSA-N	539.614	3.431	0	40	KGAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(Cl)ccc4n3CCOC)cc2)CC1	100872497	UZCMYDSCJTYRRB-RWEWTDSWSA-N	567.089	3.207	0	40	KGAB	
CCCn1c(N)c(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(O)cc2)CC3)c(=O)n(C)c1=O	103140798	QXQCQUQSDDOAEH-SDXDJHTJSA-N	540.576	3.320	0	40	KGAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)c(C)c1	108887303	URJLAFAFGNONQU-UHFFFAOYSA-N	543.667	3.158	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223220405	IVOPHDUAKNQNIO-LJQANCHMSA-N	509.072	3.286	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223314117	PGEPCOYJVCINRL-FQEVSTJZSA-N	558.484	3.474	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224272938	YYZYQGUGCALWKJ-QGZVFWFLSA-N	506.024	3.064	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCO2	225568178	CRYQOCHMYUBGLV-KRWDZBQOSA-N	524.039	3.167	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225707263	MSCSGRMRJHXGFN-HXUWFJFHSA-N	510.056	3.447	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)CC2)c1	226078572	JPHDNUMTUWIZFN-MUUNZHRXSA-N	593.702	3.258	0	40	KGAB	
CC(=O)N(c1cc(Cl)c2nc(C)cc(C)c2c1Oc1cccc(C(F)(F)F)c1)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	247932891	RHNMDQHAVPGPHR-UACGISITSA-N	570.948	3.469	0	40	KGAB	biogenic,in-vitro
COc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260724151	IFPZYGGWGJLODF-OAQYLSRUSA-N	503.665	3.226	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260962805	LHRQHFJBFPSFQL-PMACEKPBSA-N	501.649	3.030	0	40	KGAB	
C[C@H](Oc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)C(=O)NC1CCCCC1	408602731	IVZGERDNUPIQNM-FQEVSTJZSA-N	529.659	3.138	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)no1	408684945	KNFJSSQUVVEWTC-FATGEJAESA-N	527.577	3.772	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)c1	408703975	HSSCXNDPCIJCPC-UHFFFAOYSA-N	591.664	3.418	0	40	KGAB	
O=C(CN1C(=O)N/C(=C\c2cc(Br)c(I)o2)C1=O)Nc1ccccc1	408953455	PRNCQEOYBFNTMQ-GHXNOFRVSA-N	516.089	3.178	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037879	OAVUNYZUDYTTSA-UIFFJVJYSA-N	689.139	3.264	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409172673	FMTFWPJDVNMVJS-PZDOZLBDSA-N	530.549	3.417	0	40	KGAB	
Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)[C@H](O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1	504134278	ZPNNSMMTNANTMX-JBFGIVHASA-N	628.814	3.345	0	40	KGAB	
Cc1cccnc1CN1CCN(C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)CC1	643558356	JQNYRWFLDPGFQD-UHFFFAOYSA-N	533.717	3.038	0	40	KGAB	
COc1cc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccc(N(C)C)cc5)n4)CO[C@H]23)cc(OC)c1	5398164	BIUHSOIWXJMVQC-CXSMSNRLSA-N	536.658	3.160	0	40	KGAB	biogenic,in-vitro
Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1	8692340	ONUUAIQVCNDJPM-UHFFFAOYSA-N	529.640	3.093	0	40	KGAB	
O=C(NCc1ccccc1)[C@H](c1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1cccnc1	13512864	QGYOOMIIFYKEPZ-VWLOTQADSA-N	504.568	3.044	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	16682462	MZBQCTDEXANSBN-GTENMVSRSA-N	503.374	3.162	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(Cc2ccccc2Cl)CC1	39741498	XWRKGZYLWDNEEU-UHFFFAOYSA-N	508.040	3.220	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1	55150101	QSVREWUBRUTDEM-UHFFFAOYSA-N	520.655	3.282	0	40	KGAB	
C[C@@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(N)nc1=O	72131598	IRAMWHWZWCXMKB-RDWHIKKYSA-N	569.570	3.421	0	40	KGAB	in-vitro
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCN(Cc1ccccc1)C2	97963448	RZMKIKOFLCPFKJ-UHFFFAOYSA-N	555.678	3.366	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2cccs2)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1N	100323937	KGZORHVWVTYKPR-OAQYLSRUSA-N	539.614	3.431	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1	100335306	NHCRUKZERZOCIV-IADCTJSHSA-N	557.607	3.234	0	40	KGAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc1	100337368	ILGIYQVVQNFEJQ-HOFKKMOUSA-N	545.571	3.427	0	40	KGAB	
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)NCc2ccccc2)cc1	100432183	LALNUKIZDNBZFX-KLFRMDTGSA-N	595.696	3.420	0	40	KGAB	
CCOc1ccc(CCNC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3c2c(C)nn3CC)cc1OCC	101273952	BAAXMBWRUIJOOA-UHFFFAOYSA-N	551.619	3.032	0	40	KGAB	
CCN(C(=O)COC(=O)c1cc(Br)c(OCc2ccccc2)c(OC)c1)[C@@H]1CCS(=O)(=O)C1	103062042	RYSHNKKCHLQIQG-GOSISDBHSA-N	540.432	3.229	0	40	KGAB	
COc1ccccc1-n1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCCC3	103082845	DADSVYBQMFZUON-OAHLLOKOSA-N	533.697	3.072	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)Oc3ccccc32)cc1	222715126	ROINKDIGOBQDKJ-GKVSMKOHSA-N	510.568	3.300	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224825293	CZSUTYHSCKVQNI-QGZVFWFLSA-N	526.055	3.067	0	40	KGAB	
COc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	224974243	TXPQFJFTKHRTQM-LJQANCHMSA-N	527.643	3.096	0	40	KGAB	
CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1	225031843	XNOHSNBHOAJAGG-UHFFFAOYSA-N	511.691	3.232	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225190498	ZUVRWTNWWCXDMN-DLBZAZTESA-N	524.039	3.167	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4cc(C)on4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NCc2ccccc2)cc1	227140235	YWYSKVPJMJYVBI-ZOQSKRTJSA-N	556.619	3.030	0	40	KGAB	
CC1(C)C[C@H](OC(=O)c2ccccc2)[C@]2(CO)[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]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1	253529564	GRNFGBBADZIGAQ-NRZFUGRLSA-N	873.090	3.235	0	40	KGAB	biogenic,in-vitro
CCOc1ccccc1NC(=O)COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O	408690432	VIRRGNCIBBATLZ-PAIGMYNKSA-N	510.546	3.459	0	40	KGAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(O)c(OC)c3)c2=O)=N[C@H]1c1ccc(Br)cc1	408731474	KUYHFZPFEWAECF-JCAJYURWSA-N	529.412	3.384	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccncc4)c(=O)n32)c(OC)c1	408975930	DAUBPFZNWBCTDN-GJFKPFFXSA-N	512.591	3.286	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCCCN(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	604406264	ZQWWGBOZDUPYJI-QHCPKHFHSA-N	554.688	3.123	0	40	KGAB	biogenic
COc1ccc(NC(=O)CN2CC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)c(OC)c1	1615125736	GNWPQRPYPQDUNO-RWPDHJIBSA-N	604.748	3.323	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2162732	PLHZSRCUEFQWMX-ZDZYTSRMSA-N	556.596	3.379	0	40	KGAB	
C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)C3CCCCC3)nc1[C@H]2CC(=O)N1CCOCC1	4222302	LTYJZDGMCJPWJC-BWSFKYGTSA-N	519.708	3.326	0	40	KGAB	biogenic,in-vitro
O=C(Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc(Cl)cc2Cl)c1=O)NCc1ccco1	9598852	SSZFQAQWQVQCMZ-UHFFFAOYSA-N	507.355	3.080	0	40	KGAB	
COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)c(Cl)c3N2)cc1OC	13387899	HWPNJBLQCKDOEO-RHSMWYFYSA-N	517.936	3.276	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C(=O)Nc4ccccc4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)c1	33939858	FTBHQZYJJZPFRR-HXSDQTBESA-N	501.583	3.488	0	40	KGAB	
COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(OC)cc4OC)C(=O)[C@H]3[C@H]3c4ccccc4C=NN32)cc1	100986121	SMRBMNMNTKWDON-XDZVQPMWSA-N	511.534	3.474	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Br)OCO4)c(=O)n2[C@H]1c1ccccc1OC	105516244	DTGYMMQCZYDCFD-IOKRJLGCSA-N	557.422	3.298	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222484891	LQQYOOULKKJAAP-CVDCTZTESA-N	529.659	3.342	0	40	KGAB	
CCOCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222785281	NUGPNFYLFFRAJQ-FQEVSTJZSA-N	524.083	3.062	0	40	KGAB	
C[C@H](C(=O)NCCc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222856012	DHFJWUWSBWDAIE-HSZRJFAPSA-N	583.682	3.002	0	40	KGAB	
COc1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1S(=O)(=O)N1CCOCC1	222919119	CHVNNFYEGWUSDW-UHFFFAOYSA-N	592.095	3.373	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223127991	TXMRCJKQNXNZDG-LJQANCHMSA-N	577.872	3.264	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223160244	XQJZFUKCFOUIQA-HHHXNRCGSA-N	536.698	3.384	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223215006	RMBVWARPZURZFX-JOCHJYFZSA-N	520.671	3.469	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223446364	JHYQMSROVWMXNE-HXUWFJFHSA-N	503.665	3.357	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223530998	CRCAFOLVWPJTRC-NRFANRHFSA-N	503.665	3.227	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223741516	BWEVCDCEIFCAFS-HNNXBMFYSA-N	530.872	3.422	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223803677	MKJSCTMPAWPQRF-FQEVSTJZSA-N	501.649	3.246	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223944152	ULIFSCSMKNNABA-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224116344	FCRVVXKJQTUCDH-MRXNPFEDSA-N	550.475	3.316	0	40	KGAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224312280	JJEVSYGPSQSGFB-RUZDIDTESA-N	569.655	3.487	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225682802	SJNVMCIPQBBBRT-IBGZPJMESA-N	507.628	3.098	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1	226005388	VYXBIXCRRFVBDM-UHFFFAOYSA-N	594.553	3.086	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260955456	KMHCWYWDABQODL-UGKGYDQZSA-N	517.648	3.212	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	260975827	NHNNSAZLJHFTPH-DVECYGJZSA-N	519.664	3.192	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	260979803	NVZPPUBRYLDCEV-KNQAVFIVSA-N	519.664	3.192	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)cc(C(=O)OC)c1	408584184	MTFYTQIWYCMNLE-GOSISDBHSA-N	502.589	3.224	0	40	KGAB	
CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2nnc(CC)s2)N[C@H]1c1cc(OC)c(OC)c(OC)c1	408992939	VEBQYJBGUAYFHF-IBGZPJMESA-N	535.648	3.336	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409156497	SORJVFUJAINRAI-MXVRANJGSA-N	627.719	3.198	0	40	KGAB	
CCOC(=O)[C@@H](C)Oc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)cc1OC	409398853	DWYNTOPZEFXXOW-DZZSIBQASA-N	551.346	3.261	0	40	KGAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(C5CCCC5)ccc41)CC[C@@H]3O)N(C1CCCC1)C2	514287413	ACMCSCCTASXSJG-QIXRUXETSA-N	525.690	3.267	0	40	KGAB	
COCc1nc2ccccc2n1CC(=O)N1CCN(c2ncccn2)CCCN(C(C)=O)c2ccccc2C1	643554861	OWVUBMNTHIDGOI-UHFFFAOYSA-N	527.629	3.265	0	40	KGAB	
Cc1noc([C@]2(C)CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)C2)n1	643558077	BIWYJMFOCZHDGC-MUUNZHRXSA-N	523.678	3.262	0	40	KGAB	
O=C(CN(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)C(=O)c2ccccc21)Nc1ccc(N2CCOCC2)cc1	3766548	UGBWMLBBLWVHOW-UHFFFAOYSA-N	547.011	3.373	0	40	KGAB	
CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCN(C(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)CC)CCOCC1	4018389	KZVALMGQIWHNES-GBWWDHKLSA-N	752.997	3.110	0	40	KGAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1	6281305	NILUGYJLCQMVFV-RUZDIDTESA-N	515.574	3.478	0	40	KGAB	
COc1ccccc1N1CCN([C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1	19826617	UEFUZKDMAALHIR-WXVAWEFUSA-N	529.645	3.231	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1	19937866	WJLARUXWASGDBP-UHFFFAOYSA-N	514.556	3.333	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	20033071	SOBKQDIAAIEYEK-UHFFFAOYSA-N	521.705	3.141	0	40	KGAB	
O=C1C[C@@H](N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1c1ccc(I)cc1	22933043	AHQIAXJKUVIOBN-HXRGIAOBSA-N	501.368	3.254	0	40	KGAB	
C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1nc(C)cs1	33697687	OCBSBPPAHUDWPC-VQHVLOKHSA-N	514.633	3.307	0	40	KGAB	
CCc1nc2ccccc2c(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C	38145825	MKNLDYHRVJHSHU-UHFFFAOYSA-N	543.624	3.432	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H](c2ccc(C)o2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1	38145895	VBKILDMIBITDRG-HSZRJFAPSA-N	549.609	3.447	0	40	KGAB	
CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@H](C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)c1ccccc1	101345490	JAAUQGRJABJHFN-RNQOJCNYSA-N	505.637	3.161	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222490259	LJPXOHWYAVIROD-JOCHJYFZSA-N	517.648	3.212	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223300212	VNTRFEICWPKVCW-SFHVURJKSA-N	504.411	3.452	0	40	KGAB	
O=C(NCCCO)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223325743	RMLICWXDBNCINI-GDLZYMKVSA-N	549.693	3.329	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223354942	OTWNPDHNTFNHNU-FQEVSTJZSA-N	515.463	3.160	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223531703	MVCLOOLLGNPAEO-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223532240	CKAKYLWULBMNST-LJQANCHMSA-N	524.083	3.491	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223954965	PHAZHCOYFANPNP-INIZCTEOSA-N	500.448	3.476	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223989716	NERJTVLMCMMRGE-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2ccc(C)c(C)c2)cc1	224205549	WVKTVXMQRHVASD-UHFFFAOYSA-N	559.710	3.253	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224758891	QCVMOMMTITVLPR-XMMPIXPASA-N	519.639	3.374	0	40	KGAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1	226050218	BDTLFHXCEZPHIN-OAQYLSRUSA-N	584.160	3.283	0	40	KGAB	
O=C1NC[C@H]2O[C@H](CCOc3cc(-c4ccccc4)ccc3C(=O)N3CCN(C4CCCC4)C[C@@H]13)CC[C@@H]2O	253407844	WUPQXQXDXZHVID-KEQINOFFSA-N	533.669	3.230	0	40	KGAB	
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@H](O)[C@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	257101406	TYLVGQKNNUHXIP-GWVJWKCXSA-N	811.881	3.165	0	40	KGAB	biogenic
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	261019279	VVSUGELVLQEOKO-ROUUACIJSA-N	510.056	3.447	0	40	KGAB	
O=C(NCCCN1CCOCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1	408578333	KUPYOHWJZGVBGL-GOSISDBHSA-N	518.536	3.149	0	40	KGAB	
COc1ccc(CCNC(=O)CN(c2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)cc1OC	408822285	KRUPLKYISZWCOB-UHFFFAOYSA-N	564.664	3.056	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	409103553	CIXDMOXKBPOCBR-FOYGFLCZSA-N	564.645	3.355	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(CC(=O)N5CCOCC5)c5ccccc45)c(=O)n32)cc1	409169267	PDUQPVXKIMZDAP-CTHKJOMYSA-N	628.751	3.399	0	40	KGAB	
O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCN(c2ccccc2F)CC1	409389224	NFSQREWYDOGRDJ-QGZVFWFLSA-N	510.429	3.338	0	40	KGAB	
CONC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(OC)cc(OC)c3[C@]2(O)[C@@H]1O	1777699016	VVCMGKRXILWBQB-PXIJUOARSA-N	556.409	3.394	0	40	KGAB	
Cc1nc2ccc(NC(=O)CN3CC[C@H]4NC(=O)[C@@H](Cc5ccccc5)NC(=O)C5(CC=CC[C@H]4C3)CCOCC5)cc2[nH]1	2037879497	ZXTRKMVNAUEULO-UJCCJREASA-N	598.748	3.491	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1cccc(OC)c1	708771	PAIPNHFAHXJDCO-RTWFUWSXSA-N	507.612	3.390	0	40	KGAB	
O=C(C[C@H]1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1cccc(F)c1)NCCc1ccccc1	720838	SULKSJCCHCZTKM-QHCPKHFHSA-N	504.587	3.217	0	40	KGAB	
O=C1N=C(O)[C@]2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4[C@@H]32)C(=O)N1Cc1ccccc1	8970366	KEBJFDRNPVYDHT-RNWIMVQKSA-N	505.534	3.460	0	40	KGAB	
CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)scc12	11758000	FAIPQFKBJOLUAE-UHFFFAOYSA-N	556.622	3.135	0	40	KGAB	
COc1cc(-n2c(O)c([C@H]3OC(=O)c4c3ccc(OC)c4OC)c(O)nc2=S)cc(OC)c1OC	17138505	ZEDIXYMNLUJLNI-KRWDZBQOSA-N	502.501	3.316	0	40	KGAB	biogenic
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCC1)N1CCN(c2ccccc2F)CC1)OCO3	20081050	GCIVRKIIVTXUSL-RUZDIDTESA-N	517.565	3.409	0	40	KGAB	
Cn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2CCCc2ccccc2)n(C)c1=O	57122050	IOXLILKUHKHBIF-UHFFFAOYSA-N	507.038	3.042	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	59922795	ORICXSFIDOZGFG-UHFFFAOYSA-N	524.448	3.093	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)S(=O)(=O)c2ccccc2)c1	60015958	KBGDOVKRECQXDA-UHFFFAOYSA-N	589.692	3.331	0	40	KGAB	
CCOC(=O)c1sc2ncn(CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)c2c1C	62564005	VMCZQTAGSRLCKE-UHFFFAOYSA-N	508.522	3.311	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)cc1OC	100277422	CVSKXJUIHKLTOC-AYWVHJORSA-N	632.649	3.337	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](c2ccco2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1	100330668	WPHALTAUFLRIOW-FQEVSTJZSA-N	525.612	3.187	0	40	KGAB	
COC(=O)[C@@]1(c2ccccc2)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21	100421084	JUQPCGQBMNDJTC-UKWMHNODSA-N	504.514	3.362	0	40	KGAB	
O=C(COC(=O)c1ccc(I)cc1)COC(=O)c1ccc(I)cc1	103074289	BROQERCRSLSFKN-UHFFFAOYSA-N	550.086	3.479	0	40	KGAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(Cc3ccccc3)CC1)n2CCCn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	157199931	JVJPHBPQVDDFKA-UHFFFAOYSA-N	718.863	3.169	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCCO2	222667802	IXNFALJZCZBDMN-HNNXBMFYSA-N	544.457	3.084	0	40	KGAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222732867	CPAXGBNORWQYQO-VWLOTQADSA-N	551.640	3.383	0	40	KGAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)c(Cl)c1	222841823	CRZQQFHUQJRHMC-UHFFFAOYSA-N	524.068	3.491	0	40	KGAB	
Cc1ccc(CNC(=O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)CN(C)S(C)(=O)=O)cc1	223042236	PMJCUTSPPLLIJH-AREMUKBSSA-N	507.656	3.143	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223189880	HEEFFWLGHDPYAZ-JOCHJYFZSA-N	510.056	3.448	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](Cc2ccccc2)C(=O)NCc2ccncc2)cc1	223223781	YSTWXQNEVUMERE-MGBGTMOVSA-N	658.777	3.446	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223894208	RPQXYUCVQPJCBQ-AWEZNQCLSA-N	504.411	3.452	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223961342	ICYWXZVZUFOIOA-QHCPKHFHSA-N	549.690	3.202	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224558444	STYVORMYQKFNMJ-XMMPIXPASA-N	548.681	3.313	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225004044	SCHQYZORRPLUFA-FQEVSTJZSA-N	511.644	3.412	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)NC)ccc2C)Cc2ccccc2)cc1C	226061305	BVLYJLBDSKPJNJ-UHFFFAOYSA-N	545.683	3.440	0	40	KGAB	
CCc1c(N(C=O)c2ccccn2)ccc2c1N([C@H](C)C(=O)O)[C@@H](CNc1ccc(C(=N)N)cc1)N2C	257373368	HCXMGQPUAJUIRZ-OSPHWJPCSA-N	501.591	3.390	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	260894104	DDKKKLUSQVJUDG-PMACEKPBSA-N	506.644	3.079	0	40	KGAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(Cl)c(C)c2)CC(=O)N[C@@H](CC(C)C)C1=O	643579167	SHKIWGXZFLQELI-DQEYMECFSA-N	587.117	3.104	0	40	KGAB	
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1	3375896	BJOIBMMDFASIPK-FQEVSTJZSA-N	535.622	3.459	0	40	KGAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccncc2)cc1	6089834	XNTQPTBRNWRREF-NRFANRHFSA-N	510.620	3.168	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2cccc(C)c2)C(=O)c2snc(C(N)=O)c2N)cc1	6601705	RQAUBVZSFWMHJB-RCZVLFRGSA-N	565.696	3.253	0	40	KGAB	
COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3ccc4c(c3)OCO4)n(C)n2)cc1OC	8635508	XJBNKUSJBTZVHW-WMQCIHAUSA-N	504.587	3.441	0	40	KGAB	biogenic,in-vitro
COc1ccc(NC(=O)C2(N(Cc3cccnc3)C(=O)CN3C[C@H](c4ccccc4)NC3=S)CCN(C)CC2)c(OC)c1	8695940	QMNVYZLWVNVCFI-HHHXNRCGSA-N	602.761	3.462	0	40	KGAB	
COc1cc2c(cc1OC)[C@H]1[C@@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)c3ccccc3C(=O)N1CC2	12139778	LTJXKBRUNYMYIV-UIOOFZCWSA-N	515.566	3.118	0	40	KGAB	
O=C(c1ccco1)N1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)CC1	33356661	DJZBPKAFBZURFW-UHFFFAOYSA-N	522.974	3.319	0	40	KGAB	
COCCOC(=O)C1=C(N)Oc2c(c(O)cc3ccccc23)[C@]12C(=O)Nc1ccc(Br)cc12	38549503	JLRGPGPLPCPPTH-DEOSSOPVSA-N	511.328	3.298	0	40	KGAB	biogenic
COc1cc(OC)cc([C@H](NC(=O)N[C@H](c2cc(OC)cc(OC)c2)c2nccn2C)c2nccn2C)c1	48375354	CSGMZLVJHBRPEM-PSWAGMNNSA-N	520.590	3.366	0	40	KGAB	
CCOc1ccc(C[C@@]2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)NC(=O)N(c3ccccc3)C2=O)cc1	70669795	HHGLGWBDWWOZDR-IKBQMQIHSA-N	540.620	3.178	0	40	KGAB	biogenic
CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@H]2[C@@H](O)C(C)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]312	76945171	NAIODHJWOHMDJX-UXFOOVGGSA-N	507.627	3.061	0	40	KGAB	in-vitro
COc1cc(OC)cc(C(=O)NN2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)c1	97995823	GJEHMYVOPSHEGU-QHCPKHFHSA-N	536.516	3.363	0	40	KGAB	
COc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccc(OC)c(OC)c2)C(=O)Cn2nnc3ccccc32)ccc1O	100336371	CHJQRBSYWJGIRL-SLGOVJDISA-N	603.676	3.271	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H](C)Sc2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cn2)cc1	102904167	XNPRTLCOZPDZBM-OAQYLSRUSA-N	540.711	3.394	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222443204	HRGXIYOEUZYPSN-QFIPXVFZSA-N	517.648	3.212	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	222459665	NHWJEBJCJKUCOH-DEOSSOPVSA-N	514.047	3.492	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222519630	XGAIQMZMCGNKRJ-AUSIDOKSSA-N	549.690	3.201	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223001455	KTKVWMAGXXASRF-OAHLLOKOSA-N	530.872	3.422	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223013132	BQPBAWXUSGNPDN-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223182987	WLDPBDUBVNCBMN-SFHVURJKSA-N	527.062	3.426	0	40	KGAB	
CCOCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223295898	FLAYVEDPQLTYFA-HKBQPEDESA-N	609.745	3.399	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223465209	FFAISBPQJODIFX-NRFANRHFSA-N	561.701	3.346	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223894022	OWXFRTAGVFARRY-CQSZACIVSA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224073691	PLYZBXFEBZKBNY-OAQYLSRUSA-N	569.655	3.388	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224165362	DPBPSESCCCIRRG-QFIPXVFZSA-N	517.648	3.213	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224615068	IFXIADJLESVDMS-JOCHJYFZSA-N	517.648	3.069	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260967089	LUNQBXMZNSUCIV-OALUTQOASA-N	524.083	3.489	0	40	KGAB	
COc1ccc(CNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408822190	ICNIAHDPBVALDB-UHFFFAOYSA-N	500.573	3.233	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	408831630	USVFLJHRFKJLTC-WNBZBHRJSA-N	587.448	3.033	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408941765	KHKWEEWIRCAFMP-KKGUTSHJSA-N	533.389	3.452	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C[C@@H]4CCCO4)c3C)c(=O)n2[C@H]1c1cccs1	409206251	WOBVHWWTWAGEIN-GGKDNIRTSA-N	511.669	3.457	0	40	KGAB	
Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(I)cc1	409392997	UUVHRAXFCPWZCU-UHFFFAOYSA-N	500.358	3.402	0	40	KGAB	
CO[C@@H](C)C(=O)Oc1cc2c(=O)c(-c3ccc(OC(=O)[C@@H](C)OC)cc3)coc2cc1OC(=O)[C@@H](C)OC	725380386	NYXMTEFETGTAAW-OWCLPIDISA-N	528.510	3.281	0	40	KGAB	
Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c12	3361926	DMOGEKHWZGRSHH-GOSISDBHSA-N	524.624	3.260	0	40	KGAB	
COc1cc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)ccc1O	6906709	UMJQGQCDSGORDD-NRFANRHFSA-N	527.578	3.124	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	8438689	NWNWDWCEBWONKS-LWUPDDLQSA-N	538.622	3.223	0	40	KGAB	
COc1ccc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)cc1S(=O)(=O)N1CCOCC1	12644364	UBVRRKDYVHCPSD-UHFFFAOYSA-N	525.583	3.255	0	40	KGAB	
O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(Cl)cc2)CC1)Nc1cc(Cl)cc(Cl)c1	59781056	LGVZFAWSRXETDG-NRFANRHFSA-N	538.863	3.125	0	40	KGAB	
C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)c1ccccc1	59851752	QLCJJHOXSBDNRA-OAQYLSRUSA-N	557.694	3.206	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)c(Cl)c2)cc1	59852191	LNOUCWXGNNSYML-UHFFFAOYSA-N	568.073	3.095	0	40	KGAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](C)N[C@]4(C(=O)N(Cc5ccc(F)cc5)c5ccccc54)[C@@H]3C2=O)cc1	100214813	RTUHDZFDZNZGFT-TZENJWPRSA-N	512.541	3.324	0	40	KGAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3c4ccccc4ccc3n2C)cc1	100842151	FOEIPFMFSOURSB-QPLCGJKRSA-N	513.641	3.418	0	40	KGAB	
Cc1c(CC(=O)NCC(=O)NCC(=O)N[C@@H](CSCc2ccccc2)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4	102496963	AFWFJKJOCHUZDR-DEOSSOPVSA-N	619.696	3.004	0	40	KGAB	
CCCCn1c(CCC(=O)OCC(=O)Nc2ccccc2C(C)=O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	103061052	MOMYYTNFIXUSLZ-UHFFFAOYSA-N	570.668	3.174	0	40	KGAB	
COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)=O)cc1	105305498	ABPHZYMLTAKDBE-UHFFFAOYSA-N	565.265	3.172	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222443634	AOBZORGOAPOHRV-QHCPKHFHSA-N	506.644	3.079	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222661674	KEEMVHPUJVRELL-AWEZNQCLSA-N	514.431	3.125	0	40	KGAB	
C[C@@H](C(=O)NCc1ccco1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222779187	GXHXQWWTXVJMNF-FQEVSTJZSA-N	576.071	3.066	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223275778	UUGSVEMVTDUWAE-LJQANCHMSA-N	526.442	3.472	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223441989	CAMPJKCVSIWSQI-HXUWFJFHSA-N	503.596	3.082	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	224029160	USGHVSCQUWZYKR-KRWDZBQOSA-N	510.056	3.447	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(Cl)cc2)cc1	224438998	WQDSEMYEYNOOEB-UHFFFAOYSA-N	608.138	3.060	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	225403014	WKFJUIWIPJZFAM-QHCPKHFHSA-N	503.665	3.412	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225523056	UINGGFLQCZBUEB-SFHVURJKSA-N	524.481	3.465	0	40	KGAB	
Cc1n[nH]c(SCCNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)n1	226006863	GESJBTWQXUNVCR-UHFFFAOYSA-N	516.487	3.108	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)C2)cc1Cl	260737232	KMSBMYQDJIJZFB-KRWDZBQOSA-N	544.095	3.337	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260810994	UIYPOARCWYHNGD-HXUWFJFHSA-N	513.660	3.440	0	40	KGAB	
CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Br)cc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408687061	UCEVQQODHCZVJO-IAEISPRFSA-N	509.784	3.416	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C3\C(=O)Nc4ccc(C)cc43)c2=O)=N1	409111040	ATBOWQMHFJDLQR-KXNAUXDSSA-N	517.607	3.218	0	40	KGAB	
COC(=O)COc1cc(Br)c(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1OC	409390777	GWTBTFFGPSXRGB-UWVJOHFNSA-N	503.374	3.397	0	40	KGAB	
CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)c2C(N)=O)C1	3006956	WEDWZGAOQVPPBU-UHFFFAOYSA-N	510.641	3.229	0	40	KGAB	
CC(=O)N1CCN(C(=O)C[C@@H]2c3nc(NC(=O)c4cccc(F)c4)sc3C[C@H]3[C@@]2(C)CC[C@@H](O)[C@@]3(C)CO)CC1	4222495	FMHSLWICZCDQRR-RUMONJKUSA-N	572.703	3.031	0	40	KGAB	biogenic,in-vitro
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc3ncccc3c2)cc1	6245097	RMVNLAZXFXZRIW-RDPSFJRHSA-N	544.637	3.364	0	40	KGAB	
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1	8694085	AMZRBSIEKPTUFD-MHZLTWQESA-N	563.632	3.251	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)cc3)n2)cc1	12706118	NTSCEKZIJASDDO-KLJDGLGGSA-N	532.645	3.001	0	40	KGAB	
COc1ccc(S(=O)(=O)NCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)cc1	13132246	GWQBBBNNNOBHFI-DEOSSOPVSA-N	506.628	3.469	0	40	KGAB	
Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)S(C)(=O)=O)c1	13678977	VQZFHVVHIXRAJE-MRXNPFEDSA-N	508.647	3.354	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)S(C)(=O)=O)c1	14153262	ZSYYEVWRVLSKQZ-UHFFFAOYSA-N	515.613	3.403	0	40	KGAB	
COc1ccc(-c2noc(Cn3c(=O)c4ccccc4n(CC(=O)Nc4ccccc4F)c3=O)n2)cc1	21873889	OJJLDFUGHAIEIF-UHFFFAOYSA-N	501.474	3.048	0	40	KGAB	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Br)ccc1OCC(=O)NCc1ccccc1	36624486	HRVSRJCVYAVNSP-NRFANRHFSA-N	502.365	3.335	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(O)cc2)c1N	100284839	PMLUYHMACCMQEV-XLIONFOSSA-N	563.558	3.232	0	40	KGAB	
COc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)NCCC3=CCCCC3)c2=O)cc1OC	101330082	XUAGULHAKURRJK-UHFFFAOYSA-N	576.694	3.326	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CCSCC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108450126	CBSNWSZXPZWJIL-KKSFZXQISA-N	541.670	3.239	0	40	KGAB	biogenic
CCS(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)CC1	222611427	OAPUQLGSHRVFTE-UHFFFAOYSA-N	512.053	3.092	0	40	KGAB	
C[C@@H](C(=O)NCCc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222860849	SECHCBGHSZYSSE-QFIPXVFZSA-N	525.646	3.364	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	222925499	QXZCVAYBVRBGCT-VWLOTQADSA-N	509.628	3.444	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O	223022566	VXIQQLWORRKZEB-MRXNPFEDSA-N	500.393	3.379	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)s1	223327353	FRXNGIWYNSYDIZ-UHFFFAOYSA-N	510.594	3.161	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)s1	223601040	NIAXJYOXZFYRSR-GOSISDBHSA-N	534.641	3.015	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224654051	UFNVPQPMQYLRFS-INIZCTEOSA-N	528.444	3.296	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	225003441	GEPJBUBCAQZTOE-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	225402533	LSAHLSROJSJNNQ-HSZRJFAPSA-N	503.665	3.412	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC)c1ccc2c(c1)OCO2	260860769	SVMUATWMZCIEBV-CQSZACIVSA-N	530.430	3.042	0	40	KGAB	
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)c1	408572263	HTWMUTHNZUTBGD-UHFFFAOYSA-N	521.437	3.123	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1	408629848	IZGQKEQXFURIMQ-UHFFFAOYSA-N	526.567	3.411	0	40	KGAB	
COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)cc1	408661377	VOQAEARMAAUTNO-ZDUSSCGKSA-N	509.740	3.424	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	408762962	CSVFFDJFYOXXRU-XYOMFLGSSA-N	571.655	3.374	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409038180	UXSIKTDIFHDZPU-ASZHOJRSSA-N	673.538	3.437	0	40	KGAB	
COC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC	409222376	WWBKGBGWXMZGHP-RQZCQDPDSA-N	536.322	3.253	0	40	KGAB	
O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C(=O)Cc1ccccc1)CC2=O)NCCN1CCCC1	514287340	PELLBOVXGWIZSQ-CGMADUAPSA-N	558.723	3.273	0	40	KGAB	
CC(C)c1ccccc1OCCNC(=O)[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2COc2ccccc2C(=O)N1	643551107	SSPBAPMVQRMOPO-NKQQYQHASA-N	578.710	3.018	0	40	KGAB	
CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2)CCC(=O)NC2(CCCCC2)C(=O)N1	643578767	PVOCFGOSVBOFJC-IZZNHLLZSA-N	562.711	3.276	0	40	KGAB	
Cc1ccc(F)cc1NC(=O)CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1	2037879919	XJOAXLUFGIRNSX-NDEPHWFRSA-N	508.594	3.040	0	40	KGAB	
Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)NCc3ccc(S(N)(=O)=O)cc3)cc12	3354093	IXDQYQGASZALHJ-UHFFFAOYSA-N	519.004	3.169	0	40	KGAB	
CCN(CC)CCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)c(Cl)cc2[nH]c1=O	6193095	LVQNDRTVEYJRIF-UHFFFAOYSA-N	508.132	3.231	0	40	KGAB	
COc1ccc(-c2cn(C[C@H]3C[C@@H]4CCN3C[C@@H]4C(=O)N3CCN(c4ccccc4OC)CC3)nn2)cc1	8254071	IFTSPJJIRORFBB-ARNLJNQMSA-N	516.646	3.022	0	40	KGAB	biogenic,in-vitro
COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21	19552054	JUQPCGQBMNDJTC-GOIZPCHYSA-N	504.514	3.362	0	40	KGAB	
C[C@H](NC(=S)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)c1ccccc1	19940541	PFIHLKFUYKMXAU-FQEVSTJZSA-N	522.671	3.459	0	40	KGAB	
Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4F)CC3)cc12	19940898	RPYWWTLDMUPWQD-RXFWQSSRSA-N	517.609	3.361	0	40	KGAB	
COc1cc(/C=c2/sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)ccc1OCc1ccccc1	26533973	BBVKHMYGKIIHKR-BUVRLJJBSA-N	501.539	3.376	0	40	KGAB	
CC[C@H](C)NC(=O)c1ccc2c(=O)n(C)c3nnc(SCC(=O)Nc4cc(F)ccc4F)n3c2c1	33256801	CABWZEMAAQXHAV-LBPRGKRZSA-N	500.531	3.119	0	40	KGAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	35828094	NTGOAKKICKTSBY-YRIIQKNPSA-N	519.561	3.294	0	40	KGAB	
N[C@@H](Cc1cc(I)c(Oc2ccc(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)O	85552312	XBQYQXVJBNDCGY-LBPRGKRZSA-N	731.040	3.429	0	40	KGAB	endogenous,world
COc1cc(/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	97946252	SIBNYNBKHWKPMT-VIYYDIFJSA-N	608.669	3.302	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	97966428	NJSPUAHENXEKGZ-GVMLUORFSA-N	564.616	3.048	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1C	103012661	QLLPMJPUWLENQH-UHFFFAOYSA-N	545.639	3.078	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nc4sc(C(=O)OC)c(C)c4c(=O)[nH]3)o2)c1	103104405	JFGDWHQHYGMPSA-UHFFFAOYSA-N	549.656	3.452	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222873669	YBWZNZASRIQYCK-FQEVSTJZSA-N	503.640	3.486	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223240740	XDDPGHWGTJWZKD-HSZRJFAPSA-N	503.665	3.492	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCC2)c1	223805314	BEBMGMICAHIGSP-FQEVSTJZSA-N	518.655	3.223	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224530809	DWZIERXHDNXQIZ-JOCHJYFZSA-N	519.664	3.049	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224838525	WIGXIAILVWZEHX-LJQANCHMSA-N	536.645	3.444	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225164534	RKFUUWROSGZTLN-SFHVURJKSA-N	533.622	3.187	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	225415949	WFNPHVVKEPKCSE-GOSISDBHSA-N	501.555	3.323	0	40	KGAB	
CCOC(=O)c1c(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)sc2c1CCCC2	225519576	UUQCSTZPRCXEEK-UHFFFAOYSA-N	536.672	3.404	0	40	KGAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225647363	KSDKIBWZHJJSBG-AREMUKBSSA-N	563.676	3.396	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225664181	MPEJRBMFLVLLDH-IBGZPJMESA-N	507.628	3.322	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260747452	AHGXEMWGWJJDGE-HXUWFJFHSA-N	531.675	3.336	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409043414	MDWWDCYOSOHRSJ-UNRSNATKSA-N	638.695	3.073	0	40	KGAB	
O=C(CN1C(=O)S/C(=C\c2ccc(I)o2)C1=O)N1CCN(c2ccccc2)CC1	409205496	NYQGIAKPZWIBSL-VBKFSLOCSA-N	523.352	3.269	0	40	KGAB	
CCOC(=O)[C@@H](C)Oc1ccc(Br)cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O	409400301	NYYVGDAPKWPAHI-YUSFRKCESA-N	521.320	3.252	0	40	KGAB	
CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)CCn2nc(C)nc2C)Cc2ccccc21	643581395	PLDRCEYBTOXLMW-UHFFFAOYSA-N	503.651	3.358	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C)C(=O)NC3CCCCC3)n2)cc1OC	886353	KAYANPVKZKOIFF-QGZVFWFLSA-N	512.636	3.285	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)o1	888642	AYGQZCIDRBGDRH-AMGIVPHBSA-N	576.585	3.222	0	40	KGAB	
C[C@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)C(=O)NCc1ccc2c(c1)OCO2	3377887	BRIYOHHQTVQCGO-HNNXBMFYSA-N	500.504	3.217	0	40	KGAB	
C[C@H](Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	12568391	JZGUMUIJEOWSJG-ZDUSSCGKSA-N	501.590	3.291	0	40	KGAB	
CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1	100375814	ZCWQRQJSRQGGSY-UPVQGACJSA-N	532.601	3.433	0	40	KGAB	
Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2C)cc1	100859711	IXNWYQOSXSCABM-VHXPQNKSSA-N	515.638	3.494	0	40	KGAB	
COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc2Cl)cc1Cl	102997768	SNORKTPQHWZNMS-UHFFFAOYSA-N	588.491	3.431	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222585204	LUQWSIMKISCMPK-OAQYLSRUSA-N	538.066	3.209	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223158856	BGXFYHNZUATQKW-RUZDIDTESA-N	551.665	3.266	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223265175	ZXYNIXZERFBJQM-SFHVURJKSA-N	530.430	3.042	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223599408	WETKZWSBTHMYKV-QHCPKHFHSA-N	503.665	3.492	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223950077	SXSDSCBMTKNTHL-SFHVURJKSA-N	554.507	3.476	0	40	KGAB	
COc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(C)cc1	224294919	QINZDBRFQYNFPO-UHFFFAOYSA-N	587.720	3.179	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224965533	KTVZCDFURPLNBN-INIZCTEOSA-N	558.484	3.474	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4[C@H]([C@@H]5C=C[C@H]4[C@@H]4C(=O)N(c6cccc(C(C)=O)c6)C(=O)[C@H]54)[C@H]3C2=O)c1	252444316	BPVWDCQDVOVSHF-YWBSXBTGSA-N	508.530	3.065	0	40	KGAB	
Cc1c(CCC(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)CC2)cnn1C	257232794	GMLNMWFHYFESMV-UHFFFAOYSA-N	516.086	3.166	0	40	KGAB	
CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1	408680578	IBSMDCOCVLDFPD-RNRKTNMSSA-N	537.572	3.407	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408774371	VNTNYBDEDBKJGA-OLROSQPISA-N	594.402	3.256	0	40	KGAB	
O=C(CN1C(=O)N/C(=C/c2cc(Cl)cc(I)c2O)C1=O)Nc1ccccc1F	409211299	IOOWDVDWNSCACL-MKMNVTDBSA-N	515.666	3.321	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3OCC(=O)Nc3ccc(F)cc3)C2=O)o1	409400935	VTMZSCDPXBKPTN-XDHOZWIPSA-N	523.473	3.324	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCCn3cc(C)ccc3=O)cc2)C[C@](O)(COc2ccc(F)c(F)c2)C1	585280281	LXXOVIXGVAPILC-WJOKGBTCSA-N	585.648	3.005	0	40	KGAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CCC(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@@H](CC(C)C)COc3ccccc3C(=O)N2)cc1OC	643571545	DASIDUAZSNBOTH-BKHJTQGXSA-N	707.869	3.094	0	40	KGAB	
COc1ccccc1CCN(CC(=O)O)C(=O)[C@H]1[C@@H](O)[C@H](c2ccc(F)cc2)CN1C(=O)OCc1ccccc1	2037853989	XRBDQCPEWNPTIZ-VCTRFXNDSA-N	550.583	3.456	0	40	KGAB	
C[C@@H]1CC[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]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	2332242922	DWKCNDMXGMPPQQ-QXZKAOFXSA-N	664.833	3.093	0	40	KGAB	
COc1cc(Cl)ccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2OC)[C@H](C)C1	1102711	FMBWPAVAQCDLIQ-CYBMUJFWSA-N	509.433	3.094	0	40	KGAB	
CCCCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(C)cc3)c2=O)=C(C(=O)OCC)[C@H]1c1ccc(C)cc1	2224645	BPOULWUZOCBDGV-RJYQMNAMSA-N	532.662	3.337	0	40	KGAB	
Cc1c(N(C)S(=O)(=O)c2cc(C(=O)NCc3ccco3)ccc2Cl)c(=O)n(-c2ccccc2)n1C	3277549	VPYSNISBGUTONK-UHFFFAOYSA-N	514.991	3.486	0	40	KGAB	
CCCC[C@@H](NC(=O)COc1ccc2c(CC)cc(=O)oc2c1C)C(=O)N[C@@H](CCSC)C(=O)O	11866860	ZRHZTLKPAUNJED-MOPGFXCFSA-N	506.621	3.040	0	40	KGAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)CC	12528856	UXYFOHFIBWBRQS-QHCPKHFHSA-N	517.648	3.036	0	40	KGAB	
CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	12529364	TUECFVRCAZHACB-MRXNPFEDSA-N	504.543	3.310	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1	12716251	PSEQXFKQHXBOMW-HSZRJFAPSA-N	520.546	3.248	0	40	KGAB	
CCCCC[C@H](NC(=O)C1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)CC)CC1)C(=O)O	12866378	UUAVMBKARKYBOV-VJBMBRPKSA-N	523.696	3.076	0	40	KGAB	biogenic
CC(C)[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSCN2C(=O)OC(C)(C)C)CC1)C(=O)O	12888148	CTGNVMNVILHHPU-WOJBJXKFSA-N	519.664	3.082	0	40	KGAB	biogenic
COc1ccc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc1S(=O)(=O)NCc1ccc(Cl)cc1	103134676	CPUQHRAIGQGIEV-UHFFFAOYSA-N	574.055	3.389	0	40	KGAB	
COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)cc1	108186757	ICACLPZFZNQHSG-KRWDZBQOSA-N	510.403	3.325	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222832397	IPADSUGKLVYVFB-QHCPKHFHSA-N	547.674	3.302	0	40	KGAB	
COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccc(F)cc2)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	222856166	WTAWLYKSXPZFLJ-QHCPKHFHSA-N	613.708	3.010	0	40	KGAB	
COc1ccc(OCCNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223856810	BEKTWPCAPXSUTE-UHFFFAOYSA-N	560.625	3.120	0	40	KGAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1	224584229	KDNOQCHXZUORGO-HSZRJFAPSA-N	506.068	3.030	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224635730	JWPFYLGGADHKGL-HSZRJFAPSA-N	511.644	3.130	0	40	KGAB	
CCOc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4C)s3)n2)cc1	225638010	SBDQQMKQNODAFG-UHFFFAOYSA-N	500.562	3.026	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225674755	UKRXGEUMVSVZBN-INIZCTEOSA-N	514.019	3.196	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	261003409	SBWNYTDPNJMTNJ-RDPSFJRHSA-N	503.665	3.492	0	40	KGAB	
COC(=O)[C@@H](Oc1ccc(OCC(=O)OCC(=O)OCc2ccccc2)cc1)C(=O)OCc1ccccc1	263583587	LZLDXYQAFRERHE-AREMUKBSSA-N	522.506	3.016	0	40	KGAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)cc1	408658292	QOFJAMIWOHCWLV-XMMPIXPASA-N	557.603	3.447	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)OCC)cc3)c(=O)n2[C@@H]1c1ccccc1OCC	408738435	KQXXUDVZQXVNHP-FVIVVMBBSA-N	520.607	3.374	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	409062919	CXPHLSIKNAHWSC-UHFFFAOYSA-N	551.665	3.002	0	40	KGAB	
CCCc1cc(Nc2ncc(C)s2)nc(C2CCN(C(=O)[C@H]3[C@H]4C=C[C@@]5(CN(C)C(=O)[C@H]35)O4)CC2)n1	409412909	PALRZQFJVPHHDC-NYWXEVPUSA-N	508.648	3.055	0	40	KGAB	
Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CN1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1	643555141	UVKCAXIMKBLQHC-WJOKGBTCSA-N	545.684	3.479	0	40	KGAB	
CC(C)NCCOc1cc(Cl)ccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C	2037879681	LDVPNQLULRWHPQ-GMAHTHKFSA-N	504.027	3.283	0	40	KGAB	
CC(=O)N1CCN(Cc2ccc(OCCn3c(=O)n(C)c4ccccc43)cc2)C[C@@](O)(COc2ccc(C)cc2)C1	2037928459	DIGLIAMICWKETD-YTTGMZPUSA-N	558.679	3.202	0	40	KGAB	
COc1ccc(OCCN2C(=O)C3=C(C2=O)C(C)=C[C@@H]([C@@H]2CC(=O)N(CCOc4ccc(OC)cc4)C2=O)C3)cc1	1084510	KLTPJRDNUPOVMW-NLFFAJNJSA-N	560.603	3.168	0	40	KGAB	
CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(C)o1)OCO2	1341869	IESUPVOVOXJBIU-GDJIYFAZSA-N	559.579	3.334	0	40	KGAB	
COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CCN(c5ccccc5)C[C@H]43)C2=O)cc1OC	2133432	OZPJELXQAXGZCQ-JTSJOTPCSA-N	540.620	3.263	0	40	KGAB	biogenic
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)cc4)c(=O)n32)ccc1OC(C)=O	2671844	OMORNMUWUFJQPM-GRXWAMFVSA-N	578.643	3.294	0	40	KGAB	
C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1	3379980	OUPWHUGJYLSWHE-JTQLQIEISA-N	535.203	3.174	0	40	KGAB	
CSc1cccc(NC(=O)N[C@H]2CCN(C(=O)CC(C)(C)C)[C@@H]2C(=O)N[C@@H](CCCNC(=O)CC(C)(C)C)C(N)=O)c1	4201023	QREMALOBUKUYOQ-HWBMXIPRSA-N	604.818	3.238	0	40	KGAB	biogenic,in-vitro
CC(=O)O[C@@H](c1nc2ccccc2n1C(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)c1nc2ccccc2n1C(C)=O	4878525	WMOINSZSIDPKFM-LAJGZZDBSA-N	606.588	3.478	0	40	KGAB	
COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1OC	6297551	IRDJABHWJDPLTF-GIWBLDEGSA-N	516.598	3.244	0	40	KGAB	biogenic
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc3ncccc3c2)c1	6442203	BWPOBWIMDOHYGN-YKSBVNFPSA-N	544.637	3.364	0	40	KGAB	
CCOCCCN(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1ccc(Cl)cc1	6600112	AOYYDGNVXZCLKD-LJQANCHMSA-N	510.060	3.250	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1	25336745	QKQXZQCHMMWEKL-UHFFFAOYSA-N	508.980	3.487	0	40	KGAB	
COc1ccccc1NC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)Nc2ccccc2OC)[C@H]1c1cnn(C)c1C	36011675	SVTVASNUNNYOPG-HLPJKERBSA-N	520.586	3.063	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C[C@@H](NC(C)=O)c2ccccc2Cl)c1	102797646	NMOZRLQWNSZKTH-JOCHJYFZSA-N	537.082	3.413	0	40	KGAB	
COc1cc(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1OCC(=O)N1CCOCC1	103044755	BOAMXVUGSGQSIU-UHFFFAOYSA-N	543.926	3.316	0	40	KGAB	
CCn1c(N2CCN(C(=O)COc3cc(OC)c(Cl)cc3Cl)CC2)nc2cc3c(cc2c1=O)OCCO3	104131262	HRUDCFUFYSDZNP-UHFFFAOYSA-N	549.411	3.231	0	40	KGAB	
COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)cc1OC	138566375	XZYXTCCIKCDWAC-AWEZNQCLSA-N	568.808	3.103	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	222784218	MYOAOEDZHJBYCR-FQEVSTJZSA-N	525.627	3.062	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O	222817692	ADVOAXNZCSGTJF-QHCPKHFHSA-N	503.665	3.356	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@@H](C)C(=O)NCc2ccncc2)cc1	222965984	MBFKBPVMGWLKHU-NRFANRHFSA-N	550.681	3.197	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223317654	TUCUMRVUVKIWEK-HXUWFJFHSA-N	500.448	3.476	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224030908	VAAJRRQMHGZAQC-OAQYLSRUSA-N	569.680	3.461	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc(CN2CCOCC2)cc1	224562709	YUDODMRKGNHDSK-UHFFFAOYSA-N	501.649	3.022	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225036395	WDOWHVSEIAGHMM-LJQANCHMSA-N	507.628	3.324	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225123033	DDKKKLUSQVJUDG-VQTJNVASSA-N	506.644	3.079	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225582305	IFYVGPCFHJVGSV-MRXNPFEDSA-N	528.444	3.296	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225703089	WXJVGVDJQVTSLF-KRWDZBQOSA-N	568.490	3.133	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	408622684	QLZQQLMHGUUVCV-UHFFFAOYSA-N	502.520	3.464	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409089966	NVIWAICZJVYFHW-VOSMRYOYSA-N	512.031	3.471	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	409164228	FGELXYRBWKHQGN-FNUHDPNESA-N	530.549	3.417	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409168849	NGWLSHUUVJKVBC-RBXKPUFLSA-N	605.116	3.265	0	40	KGAB	
COc1ccc([C@H](CC(=O)Nc2ccc(CCc3nn[nH]n3)cc2)c2c(O)cc(C)oc2=O)c(OC)c1OC	524732159	ZPLYGORVKMZGJA-IBGZPJMESA-N	535.557	3.139	0	40	KGAB	biogenic
CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)NCCOc2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2OCCN(C)C1=O	643550659	FBXUOLIETZLOFU-URLMMPGGSA-N	600.716	3.419	0	40	KGAB	
C[C@H]1C(=O)N(C)CCCCN(C(=O)CCCn2cncn2)CCCCOc2ccc(Cl)cc2C(=O)N1C	643559151	OEAGVFBPQQBOKZ-FQEVSTJZSA-N	533.073	3.112	0	40	KGAB	
O=C(CCC1CCCC1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578401	VTHJWFNZAQPHTF-IZZNHLLZSA-N	515.695	3.302	0	40	KGAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N(C)CCOc2ccc(Cl)cc2)CC(=O)N[C@H](Cc2ccccc2)C1=O	643579117	QNBAGDVZSOPWIT-IZLXSDGUSA-N	621.134	3.334	0	40	KGAB	
Cc1c(N/C=C2/C(=O)N(c3ccc(S(=O)(=O)N4CCOCC4)cc3)C(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C	3274514	XVISAWVPKYHUNA-NHFJDJAPSA-N	599.669	3.145	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc4c5ccccc5n(C)c4n3)cc2)n1	3672619	YOFBYQRAIRSYTR-UHFFFAOYSA-N	534.627	3.455	0	40	KGAB	
COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1	8417108	KQCLFDVDJZCTSY-SLUCVGRPSA-N	646.696	3.317	0	40	KGAB	
COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNS(=O)(=O)c3ccc(NC(C)=O)cc3)n(C)n2)cc1	8635378	KIWIDUNHTPGUMX-HOKHCIIBSA-N	523.659	3.210	0	40	KGAB	biogenic,in-vitro
CC(C)(C)NC(=O)CN(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1cccc2c1CCCC2	12472812	LEFSXAUWXLERHS-DHUJRADRSA-N	501.624	3.340	0	40	KGAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)C1=O	12903185	FWVJPCNVFIQQCI-SANMLTNESA-N	528.631	3.056	0	40	KGAB	
Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)C2=O)cc1	12914589	KLJXFCPPBSTYPD-DEOSSOPVSA-N	519.023	3.229	0	40	KGAB	
CC(=O)N[C@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1	13564852	HQTCFZITFIJHMB-XMMPIXPASA-N	515.582	3.135	0	40	KGAB	
O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1CCc1ccccc1	15959591	WUFRNNBYKIXAKC-DHMIZTNRSA-N	501.970	3.251	0	40	KGAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@H]1c1cccs1	16740750	KOYURULIVXRPRC-OXRZLYTFSA-N	506.552	3.470	0	40	KGAB	
COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(C)c(Cl)c3)[nH]c2=O)cc1OC	46016414	CTDOROZPRZNIRW-UHFFFAOYSA-N	509.993	3.313	0	40	KGAB	
O=C(c1ccco1)N1CCN(c2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccccc23)CC1	59522902	VWHCARWPTCMCOK-UHFFFAOYSA-N	567.425	3.428	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1	59851922	BDAFMIZCNIOFAC-UHFFFAOYSA-N	571.599	3.452	0	40	KGAB	
COc1ccc([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	70707115	GHHJKYMMPLYQAF-OIKGQJCFSA-N	568.586	3.223	0	40	KGAB	biogenic
COc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3ccccc32)cc1Cl	101304945	CNXDOHXWZGGIHV-UHFFFAOYSA-N	579.009	3.289	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@H]1c1ccccc1	101381533	SFACYNHERXFXKP-VXHROTETSA-N	554.672	3.280	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	222613766	SYRKLEJCABMGBT-SFHVURJKSA-N	501.555	3.323	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222817543	XDYQYUNGXYRJRY-DEOSSOPVSA-N	503.665	3.410	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1	223310259	RPYRTIZUIHTSCF-WJOKGBTCSA-N	592.762	3.136	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223530662	QVLOHPVBIDPZAD-OAQYLSRUSA-N	537.638	3.207	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@H](C(=O)NCCCO)c2ccccc2)cc1	223533679	NRFACZZJSMKBHL-PMERELPUSA-N	579.719	3.337	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223858755	ZWEKNPHQQZKTLY-INIZCTEOSA-N	528.444	3.298	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224004429	PAMQSKLAKQQWPO-XMMPIXPASA-N	519.664	3.194	0	40	KGAB	
CCOc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	224445189	HVKXLHCXKIZJAX-UHFFFAOYSA-N	638.164	3.150	0	40	KGAB	
Cc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	224452036	VHNLTHDBAUPMIL-UHFFFAOYSA-N	608.138	3.060	0	40	KGAB	
CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)c1cccc(Cl)c1	224458494	FSTVKNZRPKHSFR-UHFFFAOYSA-N	608.138	3.136	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224666523	LOIBLTCHLQUCSM-FQEVSTJZSA-N	518.655	3.305	0	40	KGAB	
COc1ccc(OCCNC(=O)c2ccc(CN(c3cc(OC)ccc3OC)S(C)(=O)=O)cc2)cc1	224721725	GKKDSFXYKFKWAP-UHFFFAOYSA-N	514.600	3.487	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224806176	KMAGRPHQXBKWCT-KRWDZBQOSA-N	506.024	3.208	0	40	KGAB	
COc1cccc(OCCNC(=O)CCCN(c2cc(OC)c(Cl)cc2OC)S(C)(=O)=O)c1	224917042	SGPCALGVNUAWFW-UHFFFAOYSA-N	501.001	3.107	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225672427	SRYPHUNVJDOXCL-SFHVURJKSA-N	527.062	3.281	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1	225999167	PTSBJHJYZRLXHA-UHFFFAOYSA-N	501.630	3.041	0	40	KGAB	
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(Br)cc3)c3sc(=O)[nH]c3S[C@H]12	245225688	DOIPUUDPLMDXBJ-HGGRJVBOSA-N	535.441	3.145	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260873351	FRNZWTFSFCZEEI-GOSISDBHSA-N	554.507	3.413	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260924179	GZHYFFKUHSVKLN-MOPGFXCFSA-N	507.628	3.322	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260952288	KALBYVILRGGQBE-DFBJGRDBSA-N	531.675	3.386	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	260962894	LJHNDWSFVSCBGC-MBSDFSHPSA-N	507.628	3.322	0	40	KGAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1	408651752	DTEQKEQDUHKWFY-HNNXBMFYSA-N	522.783	3.340	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(N4CCOCC4)o3)c2=O)=N1	408869780	QWIBNCQJOKUWQW-FGSNJIQSSA-N	567.664	3.025	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OC	408945239	NHTNBEMXNQKBHY-VCDQAHEJSA-N	587.050	3.021	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408984534	IVYQOYNBDKEQAA-CBYYHRJHSA-N	536.606	3.131	0	40	KGAB	
COc1cccc([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)c1	409022619	CYRGLHMXCBQRMR-YFJDVQBHSA-N	544.633	3.186	0	40	KGAB	
CCOC(=O)COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)ccc1OC	409204054	CFMNYWIUYCUSQL-RJFKIUDMSA-N	550.633	3.057	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(C)cc2)c1	409369563	CYROSMNADSZXGH-PKTZIBPZSA-N	507.495	3.487	0	40	KGAB	
Cn1c(=O)n(CCOc2ccc(CN3CC[C@H](O)[C@@](O)(COc4cccc(Cl)c4)C3)cc2)c2ccccc21	585281756	QTLXGIQROSUKED-YTMVLYRLSA-N	538.044	3.449	0	40	KGAB	
CCc1nccn1CCOc1cc(CN2CCOC[C@@](O)(COc3ccc(F)c(F)c3)C2)ccc1OC	585282618	LTSFIGFIRKRCFP-HHHXNRCGSA-N	517.573	3.454	0	40	KGAB	
COCc1nc([C@@H](NC(=O)C[C@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)c2ccc(OC)cc2)n[nH]1	604404236	MBQGXLQEBSEXBU-CLOONOSVSA-N	550.568	3.069	0	40	KGAB	biogenic
O=C(c1cnc2ccccc2c1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578828	IOVJPOVVROMNHU-WUFINQPMSA-N	546.668	3.193	0	40	KGAB	
COc1cc2cc(CN(Cc3ccco3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2cc1OC	918732	JCIILXDGKVJDSO-UHFFFAOYSA-N	512.540	3.301	0	40	KGAB	
Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N2CCOCCN(C(=O)[C@@H](CC(C)C)NS(=O)(=O)c3ccc(C)cc3)CCOCC2)cc1	4018404	PHOHZRJJQXIHIR-ROJLCIKYSA-N	708.944	3.094	0	40	KGAB	
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(F)c2)[C@@]3(C)CO)C1	4236749	URUQEZKKYZGNQL-JNGDMFNZSA-N	533.641	3.056	0	40	KGAB	biogenic,in-vitro
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NCc1ccccc1Cl	13163273	HEAHBKDPMFQGDY-UHFFFAOYSA-N	500.020	3.423	0	40	KGAB	
COc1ccccc1CN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(OC)c(OC)c1	38145946	ZSRULFGZBSALLB-DWACAAAGSA-N	565.623	3.101	0	40	KGAB	
CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@@H]2OC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)O1	72324088	MIJMDMUBCDQQSU-NTNLDWJCSA-N	541.597	3.464	0	40	KGAB	
CCN(C(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)c1cccc(C)c1	72332006	LSMNZBLEGPUOGZ-UHFFFAOYSA-N	502.571	3.330	0	40	KGAB	
CC1(C)O[C@@H](C2CCN(S(=O)(=O)c3ccccc3Br)CC2)[C@@H]2C[C@H]1C[C@H](O)[C@@]2(C)O	95951546	JVKYEVOXNSBMFL-NAFADOBPSA-N	502.471	3.165	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(F)c(Cl)c1	100294160	QZRBPTVZSVRKAP-WYENRQIDSA-N	552.024	3.376	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@@H]1c1cccc2ccccc12	104230636	YECUKQPCOXNICM-WTDOPDLHSA-N	542.661	3.296	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	105501289	BSVUIOQBXZYFDQ-WNOXZJQASA-N	615.458	3.223	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1nc(-c2cccc(Br)c2)no1	222646934	IOMHAFQCJGHNAA-UHFFFAOYSA-N	523.409	3.007	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCc2cccnc2)cc1	222717569	UPOXUZNQOCVTAB-OAQYLSRUSA-N	508.644	3.046	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223000656	VYVKLKLUCHNAGF-SFHVURJKSA-N	524.481	3.385	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223168994	PJIPKNIQTXDIHT-IBGZPJMESA-N	516.447	3.321	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223361783	MZUYJKSBNOHKAF-FQEVSTJZSA-N	500.448	3.476	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCCOc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1	223584125	AAXZCLSKLUAUJK-UHFFFAOYSA-N	514.600	3.411	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	223633099	BJAOSYHOIUQWAX-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223988907	LIZLMOQIPVDWOO-OAQYLSRUSA-N	569.680	3.461	0	40	KGAB	
CSc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1NC(=O)C(C)C	224072925	ZNELVQRUAZLBSI-UHFFFAOYSA-N	511.691	3.007	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2ccc(F)cc2)cc1	224546848	ZEYJSEIHHVXZBS-UHFFFAOYSA-N	511.619	3.478	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	225035441	LKBZXBHCAIRMGM-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C	225483383	ONOOVAFUWZGJKM-SFHVURJKSA-N	524.481	3.465	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@@H](C(=O)OC)Oc4ccccc43)C2)cc1Cl	260739959	KXYLHIPSYRGFQK-AOMKIAJQSA-N	523.007	3.107	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260878512	BSHVPCWGYHPDNC-HXUWFJFHSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260938730	ZCQTWEZKNXMCPZ-OAQYLSRUSA-N	503.665	3.268	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	260938781	IJWWLDMFEVQAKM-XXBNENTESA-N	536.670	3.169	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408777467	AAEAUKWQHDWMNP-OLROSQPISA-N	517.376	3.406	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1I	408932273	BUGZKDHFTKIGDQ-NFYDWNOTSA-N	692.528	3.362	0	40	KGAB	
COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3c(C)c(C(=O)N(C)C)sc32)cc1	2687523	GQRPKYBDIQDHOQ-UHFFFAOYSA-N	510.547	3.011	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2Cl)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1N	6445523	OFLJEBPUTATRIC-FQEVSTJZSA-N	513.023	3.315	0	40	KGAB	
COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N23)c1	8608944	GATJYJFJFPZNRN-JOCHJYFZSA-N	601.641	3.469	0	40	KGAB	
COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)cc1	33623312	AJSXEBIHZVMQIZ-INIZCTEOSA-N	510.403	3.325	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1OC	38145754	OKWKGKJOCRGRMZ-QABMSTFYSA-N	586.649	3.477	0	40	KGAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)Oc2ccc(Cl)cc21	38855359	ODPUHCIOSWPBLS-HSZRJFAPSA-N	514.003	3.478	0	40	KGAB	
Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2c1	57607715	WZIBXLSANVJOJH-OAQYLSRUSA-N	502.575	3.242	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	60028519	GHHBNOMKHHENRH-SANMLTNESA-N	571.677	3.216	0	40	KGAB	
COc1cccc([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)c1	70707624	FHGXOSLYDKHPCO-IUVRIDBFSA-N	568.586	3.223	0	40	KGAB	biogenic
O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	97980203	YYCVSAMXFVPAHS-RGEXLXHISA-N	568.599	3.354	0	40	KGAB	
C[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C[C@@H]2CCCO2)cc1	100380749	BOIOJZXTZNCJBR-XTJBDQBJSA-N	549.715	3.352	0	40	KGAB	
Cc1cccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1	102101542	IHBIXVZOLHNKGK-MUUNZHRXSA-N	539.680	3.058	0	40	KGAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1C	108886309	FMAKFZAJQZADSF-UHFFFAOYSA-N	543.667	3.158	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2)cc1	149022502	LPCMNWKRFFVWOR-UHFFFAOYSA-N	507.612	3.263	0	40	KGAB	
C[C@@H](C(=O)NCc1ccncc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222736401	BTBMVIZYXGWGRZ-NRFANRHFSA-N	520.655	3.189	0	40	KGAB	
CCOCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222736756	KHPUXQLBTZBUEX-NRFANRHFSA-N	515.676	3.020	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	222747414	PRFVUTWDWSHNIO-HHHXNRCGSA-N	551.665	3.249	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)s1	222886771	GKCHMUIWXCKIHV-LBPRGKRZSA-N	539.488	3.291	0	40	KGAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NCc2ccc(C)cc2)cc1	222937122	DFAPMRNTSSPNBT-QHCPKHFHSA-N	537.682	3.499	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223747440	HDOOCCAYXOFBOB-HNNXBMFYSA-N	577.872	3.264	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223910804	WUVSVPQBPGPRBO-QGZVFWFLSA-N	540.480	3.167	0	40	KGAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224610066	PBAVADYMEMSXRN-FQEVSTJZSA-N	524.481	3.201	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224637454	UKDFOQKGFWGFSY-QGZVFWFLSA-N	513.035	3.034	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225662099	COJLEERNDYYOSJ-AVRDEDQJSA-N	517.623	3.473	0	40	KGAB	
CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	245230251	OBCJDPSTAIYPLP-UKWMHNODSA-N	524.570	3.027	0	40	KGAB	
Cc1n[nH]c(C)c1CC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1	257321522	WCAKUIMTPZZORB-AREMUKBSSA-N	502.059	3.074	0	40	KGAB	
COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccncc4)c(=O)n32)cc(OC)c1OC	408817009	WYXIQXZRWGDDHK-PNZYDNNZSA-N	542.617	3.295	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408948363	RHXFHLLOISNWBK-FUJWGRRUSA-N	626.856	3.389	0	40	KGAB	
Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)c1	409057985	QWFKFJJHSYZAFP-UHFFFAOYSA-N	521.384	3.389	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409391469	ZRDWLUZLZFMAFU-WGGXKBPPSA-N	638.702	3.171	0	40	KGAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Cl)c1OCC(=O)N1CCOCC1	409400293	NUCYENLYZJXVNR-YBEGLDIGSA-N	626.844	3.211	0	40	KGAB	
COC(=O)c1cccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3ccc(OC)cc3[nH]c2=O)c1	917043	XJPTVOJTUDHYNN-UHFFFAOYSA-N	536.562	3.443	0	40	KGAB	
COC(=O)c1cccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1	919528	ANEHLJZSEHSOHV-UHFFFAOYSA-N	564.572	3.206	0	40	KGAB	
CCCC(=O)NC(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)(C(F)(F)F)C(F)(F)F	1645398	SZSRZXZCOJFVEG-UHFFFAOYSA-N	515.436	3.435	0	40	KGAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@@H](C(=O)NC1CCCC1)c1cccs1	6600165	LQZUVQJDAYMYRC-RUZDIDTESA-N	556.689	3.474	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(I)c1OCC(=O)OC	8395978	BYKMYCIFHVYSSM-MHWRWJLKSA-N	522.295	3.339	0	40	KGAB	
CC(=O)O[C@H](C(=O)Nc1ccccc1Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccccc1Cl	8429868	BLRLNZSXWVWNBW-LWSSLDFYSA-N	597.404	3.297	0	40	KGAB	
O=C1[C@H]2CC=C(Cl)C[C@@H]2C(=O)N1CN(Cc1ccccc1)CN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O	8955313	LUCZBTVPCUMDBT-WOZUAGRISA-N	502.398	3.439	0	40	KGAB	
COc1ccc(C)cc1-n1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2sc(C)c(C)c2c1=O	9003941	YMUMKGYPOOFCMY-INIZCTEOSA-N	521.686	3.119	0	40	KGAB	
COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)N2CCOCC2)cc1	12526078	YGZWFXDMQJMXDQ-VWLOTQADSA-N	525.627	3.308	0	40	KGAB	
O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1	12853759	RQFIMPVJPIHEBO-UHFFFAOYSA-N	502.980	3.216	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl	60060565	FSAFSZFFUZRKDZ-UHFFFAOYSA-N	566.057	3.423	0	40	KGAB	
CCOc1ccccc1N1C(=O)NC(=O)[C@@](Cc2ccc(OC)cc2OC)(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C1=O	70671986	PEVSCFOOQCXDTB-XUIUQNFFSA-N	600.672	3.195	0	40	KGAB	biogenic
O=C(NCCC12CC3CC(C1)CC(CCNC(=O)c1ccc(S(=O)(=O)N4CCOCC4)cc1)(C3)C2)c1ccc(S(=O)(=O)N2CCOCC2)cc1	96022608	ZKLCPGWTUWSQQY-UHFFFAOYSA-N	728.934	3.255	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)c1	97980328	SSUSXLRLABTWNB-JCMHNJIXSA-N	546.646	3.143	0	40	KGAB	
CCCc1nn(-c2nc3ccccc3[nH]2)c(O)c1[C@@H]1CC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1=O	100069205	CZYFKAXREGOESR-HNNXBMFYSA-N	505.531	3.480	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)cc1OC	100277808	KWSMRRZJSBZARQ-RBTNQOKQSA-N	620.688	3.213	0	40	KGAB	
CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2nc3ccccc3n2C)cc1	100338073	IGXRZOMBZCSFSY-BTYSJIOQSA-N	580.649	3.346	0	40	KGAB	
CCCCCOc1ccc(C(=O)/N=c2\sc3cc(S(N)(=O)=O)ccc3n2CC(=O)OCC)cc1	100877596	TUFGNPLXKYIWOB-BZZOAKBMSA-N	505.618	3.223	0	40	KGAB	
O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1	102910697	DLJKFLAVSZPSRC-UHFFFAOYSA-N	545.246	3.483	0	40	KGAB	
CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	222661902	AHQPDDPIROHWFO-RXFWQSSRSA-N	537.638	3.253	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223101799	HMAAMTZPOBPKCV-VWLOTQADSA-N	511.619	3.368	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223616074	JUAGCZYDFAZKNG-HSZRJFAPSA-N	536.670	3.169	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223860333	YLONHPJRZDYLHJ-MRXNPFEDSA-N	514.019	3.197	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224151545	PBUVNNDZIBLLTK-INIZCTEOSA-N	550.475	3.316	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224224199	NLDDJGWBERTJKI-RUZDIDTESA-N	514.692	3.474	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225264828	FBAWSQYODRMQTB-GJZGRUSLSA-N	526.442	3.470	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)s1	225799648	FOYIZXDNGFRJBP-GOSISDBHSA-N	534.641	3.015	0	40	KGAB	
CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccccc3F)C(=O)[C@@H]21	245231725	JMKJJSVJKJMKSY-JQLVHUOESA-N	534.515	3.406	0	40	KGAB	
C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)C[C@H]6C(C)(C)[C@H](O[C@H]7OC[C@@H](O)[C@@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@H]2C(C)(C)O	252694564	MKQCLTNEQAMHGK-BESDJVJNSA-N	620.824	3.121	0	40	KGAB	biogenic
COc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260921055	SRBGBZNOAPELHY-GOSISDBHSA-N	554.507	3.413	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)C2)c1	408559575	MPOPWYCYXZRTMQ-IBGZPJMESA-N	522.067	3.415	0	40	KGAB	
COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408676026	CNNCNNNQGWPLBZ-KJJIFOOQSA-N	538.556	3.236	0	40	KGAB	
CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	919392	JLXOFVRZJRMRNX-UHFFFAOYSA-N	524.551	3.460	0	40	KGAB	
O=S(=O)(c1ccc2c(c1)Cc1cc(S(=O)(=O)n3nnc4ccccc43)ccc1-2)n1nnc2ccccc21	1471048	ZAPYFKNAWJOCAF-UHFFFAOYSA-N	528.575	3.221	0	40	KGAB	
C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)c3c(F)cccc3F)nc1[C@H]2CC(=O)N1CCOCC1	4222399	HMEQMTKQUNVDKO-VEGUFWICSA-N	549.640	3.338	0	40	KGAB	biogenic,in-vitro
CC(C)(C)NC(=O)CN(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1cccc(C(F)(F)F)c1	6074342	BDAYCUAIDBCQJJ-PGUFJCEWSA-N	515.529	3.480	0	40	KGAB	
CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)scc12	11757924	WFNKZFIEPRSPJY-UHFFFAOYSA-N	544.586	3.266	0	40	KGAB	
Cc1cccc(CCN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(O)cc2)c1	12474295	RAGOASMRKHDOPL-QHCPKHFHSA-N	521.643	3.323	0	40	KGAB	
Cc1occc1-c1nnc(SCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)n1Cc1ccccc1	13128511	LHRYUDIUWAIPAG-AREMUKBSSA-N	516.583	3.485	0	40	KGAB	
CC(=O)N[C@H](Cc1ccccc1C)C(=O)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	13565758	FGRBWGHRXUVNTG-JOCHJYFZSA-N	511.566	3.031	0	40	KGAB	
C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(=O)Nc1ccc(Cl)cc1	13865711	BVVIMVGBGFOJQB-CYBMUJFWSA-N	514.947	3.494	0	40	KGAB	
COc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccc(O)cc4)CC3)c(=O)[nH]c2c1	20080286	UXLUYMFZTPSXMH-MHZLTWQESA-N	523.597	3.189	0	40	KGAB	
Cc1cc(OC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)ccc1Cl	22914746	WEONWNKIMHBWDP-NRFANRHFSA-N	508.018	3.455	0	40	KGAB	
O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(Br)cc1	101257346	QFVWUACWUCVRMY-ZUVQJFRASA-N	536.357	3.462	0	40	KGAB	
O=C(OCCOC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1	102930743	RTUBVFKBTPCKRI-UHFFFAOYSA-N	564.682	3.050	0	40	KGAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)NC(c1ccccc1)c1ccccc1	103070290	VNJTWJKHQYVLNQ-UHFFFAOYSA-N	550.633	3.308	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1)c1ccc2c(c1)OCCO2	112236958	WOXKBIAGXNOZEV-UHFFFAOYSA-N	545.639	3.362	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccccc1	150656292	PRZHHFYBMVFXFX-CFINBHSISA-N	658.255	3.323	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223396955	JXYIVDBCBDLVQW-VWLOTQADSA-N	629.732	3.478	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	223811343	VBDKJENYOQLBKR-FQEVSTJZSA-N	529.659	3.008	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224607222	KZTUHOCDGBVKAP-QHCPKHFHSA-N	533.691	3.358	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224610015	PBAVADYMEMSXRN-HXUWFJFHSA-N	524.481	3.201	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224670600	XPNZJGIWZYTHTO-HXUWFJFHSA-N	518.655	3.305	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3cccc(CN4CCOCC4)c3)Oc3ccc(C)cc32)cc1	224740963	PUESCRFSVLZBMX-NDEPHWFRSA-N	551.665	3.109	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225434659	LUNQBXMZNSUCIV-RBUKOAKNSA-N	524.083	3.489	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1OC	226037319	VJKAGPXZTHJHMI-UHFFFAOYSA-N	507.012	3.144	0	40	KGAB	
CCOc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@H](CC)C(=O)NC)S(C)(=O)=O	260860677	QGKLEHVVVIMQCV-JOCHJYFZSA-N	503.665	3.227	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	260923744	UKRHBMWIIOGDTD-ROUUACIJSA-N	510.056	3.447	0	40	KGAB	
COc1cccc2cc(C(=O)Nc3ccccc3F)n(NC(=O)C(=O)NCc3ccc4c(c3)OCO4)c12	408608171	OQKRGNIGTUCBCL-UHFFFAOYSA-N	504.474	3.157	0	40	KGAB	
CCOc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)cc(I)c1OCC(N)=O	408807898	LLPKIAYUJXWPER-UHFFFAOYSA-N	542.350	3.456	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)ccc1OCC(N)=O	409269484	JVHFJBLRZFLTNI-OCKHKDLRSA-N	519.963	3.286	0	40	KGAB	
CC(C)CC(=O)N1CCCN(C(=O)CCc2ccc3c(c2)n(C)c(=O)n3C)CCNCc2ccccc21	643557776	YJMPGWPAPBDHPI-UHFFFAOYSA-N	505.663	3.211	0	40	KGAB	
O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	2623149	QHPLVDWPHBPMEK-UHFFFAOYSA-N	508.552	3.127	0	40	KGAB	
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](COCc1ccccc1)NC(=O)OCc1ccccc1	5957697	ZGJOKKROJVVMTJ-LOSJGSFVSA-N	506.555	3.104	0	40	KGAB	
COc1cc(OC)cc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2)c1	9369039	ILQZXHXELYDJQU-UHFFFAOYSA-N	510.601	3.402	0	40	KGAB	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccc(Br)cc4)CC3)cc21	17357266	GSFVYQNRFITLTB-UHFFFAOYSA-N	561.433	3.458	0	40	KGAB	
CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1	20461798	AOZFBBKFHYJWJO-UHFFFAOYSA-N	508.575	3.228	0	40	KGAB	
CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	32990920	NULMWZPDNZEAPQ-NRFANRHFSA-N	510.081	3.033	0	40	KGAB	
CCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(Cl)ccc3OC)[nH]c2=O)cc1	46016450	CIPGIMNZMLPIAA-UHFFFAOYSA-N	509.993	3.394	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4cc5c(cc4s3)OCCO5)cc2)C[C@@H](C)O1	60209467	SVZKTSLPXBEASQ-HDICACEKSA-N	560.698	3.074	0	40	KGAB	
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O)C(=O)Nc1ccc2ccccc2c1	71788440	QJMBYLVSDVLBAC-UIOOFZCWSA-N	560.651	3.018	0	40	KGAB	
Cc1c(NC(=O)CCC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)c(=O)n(-c2ccccc2)n1C	97999969	ASEWYHQXMKLRTA-UHFFFAOYSA-N	643.726	3.440	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OCC	98048233	CRYRBCPSEQTPOI-WNOSOOIWSA-N	556.662	3.200	0	40	KGAB	
O=C(CCCn1c(=O)c2ccccc2n(CC(=O)NCCc2ccccc2)c1=O)NCc1ccccc1Cl	101331306	SEWMWYQOSOLXTO-UHFFFAOYSA-N	533.028	3.272	0	40	KGAB	
O=C(O)C1CCC(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)n2c(=O)[nH]c3ccccc3c2=O)CC1	101367158	WNFIRIBROSHPPQ-PWNJXPRTSA-N	596.684	3.208	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	140300224	ZNKXACKJPMEABE-UHFFFAOYSA-N	598.747	3.239	0	40	KGAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc(OC)c1OC	222650871	OMDFMXPVCCLHBW-UHFFFAOYSA-N	514.600	3.228	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	222945078	IMIBTVYPKUCHDE-DEOSSOPVSA-N	555.628	3.346	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C(=O)NCCCO)c2ccccc2)cc1	223517668	LLIKZFSEFIHVSC-GDLZYMKVSA-N	567.708	3.195	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223903697	IXSCOBMURXTNPA-KRWDZBQOSA-N	540.480	3.167	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224138399	YGQBHYRZYPRUQP-XMMPIXPASA-N	500.665	3.166	0	40	KGAB	
CCOc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4cccc(C)c4)s3)n2)cc1	224218596	ZOWOQRSVQMCUMW-UHFFFAOYSA-N	500.562	3.026	0	40	KGAB	
O=c1sc2cc(S(=O)(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2n1Cc1ccccc1Cl	224501866	UCCSIMFDRCEVRS-UHFFFAOYSA-N	624.162	3.143	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224547768	FFQIYRKBCYGCRR-HSZRJFAPSA-N	531.675	3.336	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224550327	NEIDEXRIPLFLMB-QHCPKHFHSA-N	545.658	3.056	0	40	KGAB	
CN(C)S(=O)(=O)N(Cc1ccc(C(=O)NCc2cccc(CN3CCOCC3)c2)cc1)c1ccccc1F	224730811	ZNYAPGWAPWQPIT-UHFFFAOYSA-N	540.661	3.401	0	40	KGAB	
Cc1ccc2c(c1)O[C@H](C(=O)NCc1cccc(CN3CCOCC3)c1)CN2S(=O)(=O)c1ccccc1	224740353	GAAHYFLZAKIXAP-MHZLTWQESA-N	521.639	3.100	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225234809	JGARIXGUKRVSSU-JOCHJYFZSA-N	510.056	3.448	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	225536847	USRUCBDVNGHRLJ-GOSISDBHSA-N	539.651	3.048	0	40	KGAB	
COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@H]3C=Cc4ccccc4N23)c1	248137575	OUVMHTRJLYGUCD-DXXVALNZSA-N	539.544	3.461	0	40	KGAB	
C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@H](N2C(=O)CC[C@@H]2C(=O)O)C2=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@@H]12	253398436	HEUHNOASXJOXKQ-DCCRPREISA-N	626.703	3.334	0	40	KGAB	biogenic,in-vitro
CN1CCN(C(=O)C[C@@]2(COc3ccccc3)CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)CC1	257220128	DJQLWJZIZZDODA-VWLOTQADSA-N	506.068	3.354	0	40	KGAB	
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]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@@H](O)C(C)(C)C3=C[C@H](O)[C@@]12C	257379989	ARPGURKWJGBPTN-YRHUWZDXSA-N	636.867	3.216	0	40	KGAB	endogenous,in-man
COc1ccc([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	409113759	IQHPGWSNIIVWRQ-VFJWVMJUSA-N	582.476	3.305	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1	409158408	OMPUMAHBYBULER-PRWBYUBPSA-N	500.523	3.408	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4cccc(OC)c4)cc3)C2)cc1	409165187	ULWJUWFXCOGCGH-HXUWFJFHSA-N	503.555	3.391	0	40	KGAB	
COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O	524729763	IQYIGNPKWPCSTH-KWMCUTETSA-N	547.564	3.214	0	40	KGAB	biogenic
COc1cc([C@H](CC(=O)N[C@@H](Cc2ccccc2)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2oc(C)cc(=O)c2O)ccc1O	604405330	ZHAOPDSWWPYEJT-BDGPUAICSA-N	639.705	3.425	0	40	KGAB	biogenic
O=C(CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)NCc1ccc(F)cc1	2037879221	GHMQKYPBQIMXAU-WIIGKZCBSA-N	576.713	3.123	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C4\C(=O)Nc5ccccc54)c(=O)n32)c(OC)c1	2089283	XKGCASCABXIEAL-ZCCPQQFYSA-N	552.612	3.213	0	40	KGAB	
COC(=O)C1(C)COP(=O)(NCCCCCCCCNP2(=O)OCC(C)(C(=O)OC)CO2)OC1	5004813	JHNYWKUUVYCQAD-UHFFFAOYSA-N	528.476	3.175	0	40	KGAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)N2CCC[C@H](C)C2)cc1	6283257	DCIFGUHOQAPHFF-GKVSMKOHSA-N	504.591	3.410	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)ccc1Cl	12531435	DCOWXBLYVXOWMQ-HOTGVXAUSA-N	503.964	3.039	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1)C(=O)O	12870921	VEWJVIDJCZGNJZ-VSDWSMLSSA-N	528.650	3.458	0	40	KGAB	biogenic
CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)nc1C	14129589	MBJYAGUVTPNYAW-XDHUDOTRSA-N	517.629	3.159	0	40	KGAB	
Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1	19940977	LFLXKYFZWFCBCO-IBVKSMDESA-N	517.609	3.361	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1C	41077600	RHWIUYMJGWVTGD-UHFFFAOYSA-N	509.657	3.250	0	40	KGAB	
Cc1ccc(C)c(C(=O)COC(=O)[C@@H](CCCCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	101154363	UXLKJXVIKDYIOP-OSCNKLQTSA-N	584.669	3.182	0	40	KGAB	
Cc1cccc2c1NC(=O)[C@@]21N[C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	101407756	WSXZPVHUALPJIT-WDYOTBSQSA-N	534.572	3.415	0	40	KGAB	
O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccc(C(=O)NCCc3ccccc3)cc21)NCCc1ccccc1	101432971	KLJZADVFMRLRRE-UHFFFAOYSA-N	550.615	3.136	0	40	KGAB	
CC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)NCCCN3CCN(c4ccccc4F)CC3)nnc12	101533426	SVZVUSZOPVNRKK-UHFFFAOYSA-N	547.679	3.491	0	40	KGAB	
CCOC(=O)c1c(NC(=O)CSC2=N/C(=C/c3cnn(C)c3)C(=O)N2CCCOC)sc2c1CCCC2	101610725	YKIPSUKYUSWVMG-LDADJPATSA-N	545.687	3.485	0	40	KGAB	
COc1ccc(CCNC(=O)c2c(N)n(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)c3nc4ccccc4nc23)cc1OC	102411940	JDXSHAZBXXKJBC-UHFFFAOYSA-N	616.700	3.167	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)Oc3ccccc32)cc1	216358860	YRGAQGIFQRPOED-VWLOTQADSA-N	579.660	3.489	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	222405899	RRFOQJCGODARTO-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223123746	CNNIZASGWJCPLR-GOSISDBHSA-N	516.447	3.321	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C(=O)NCCOC)c2ccccc2)cc1	223517801	APYTVOWCCSPRFB-GDLZYMKVSA-N	567.708	3.459	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223608597	FFEWBXQVAORMFK-QGZVFWFLSA-N	510.454	3.077	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223662716	CZYNMXYKORYWJY-SFHVURJKSA-N	524.481	3.385	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223741457	BWEVCDCEIFCAFS-OAHLLOKOSA-N	530.872	3.422	0	40	KGAB	
COc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	224368768	PTTXDRQKRAAYRF-UHFFFAOYSA-N	511.438	3.195	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21)Cc1ccc(Cl)cc1	226050120	MBSSZXKGYPFBAV-VWLOTQADSA-N	542.057	3.255	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260968335	MCCFANMQVUIBJG-NLFFAJNJSA-N	515.676	3.420	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(I)cc3)C2)c1	408554836	UTBDRXHTNCNWTN-CQSZACIVSA-N	530.384	3.348	0	40	KGAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1	408651753	DTEQKEQDUHKWFY-OAHLLOKOSA-N	522.783	3.340	0	40	KGAB	
CCCCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	408992996	VMPKZZIJYKMENZ-LJQANCHMSA-N	500.402	3.487	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Cl)c1OCC(=O)OC	409036602	LTTSDQYVBXDUKE-OBVMJLIASA-N	571.051	3.402	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)c1OCC(=O)O	409041695	JFYKEGLYVFNBIK-JPFXZVHCSA-N	601.475	3.423	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409096856	MIIHPFBYAPTCBT-XOYGFPHKSA-N	542.057	3.480	0	40	KGAB	
CN1CCC(NC(=O)c2ccc3c(c2)Cc2cccc(c2)CN(C2CCOCC2)CCOCCO3)CC1	643580779	UPVISTWEQMYPJF-UHFFFAOYSA-N	507.675	3.491	0	40	KGAB	
NC(=O)C1CCN(C(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1	2973689	NFGJGDWDGMTBKP-UHFFFAOYSA-N	501.406	3.207	0	40	KGAB	
O=C(CCCn1c(SCc2cc(=O)n3ccccc3n2)nc2cc3c(cc2c1=O)OCO3)NCc1ccc2c(c1)OCO2	2975643	ZAIZXSWVODKWBD-UHFFFAOYSA-N	599.625	3.251	0	40	KGAB	
COc1ccc(N2C(=O)/C(=C\NNS(=O)(=O)c3cc(C)ccc3C)c3ccccc3C2=O)cc1OC	3222666	SKFOVNFLUGXEKS-QNGOZBTKSA-N	507.568	3.332	0	40	KGAB	
COc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)o2)cc(OC)c1OC	9412946	LVJAVYZYCTVBBC-OAHLLOKOSA-N	516.576	3.435	0	40	KGAB	
O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)N1CCN(c2ccccc2F)CC1	33331770	KMWMOXRUMSQAJU-UHFFFAOYSA-N	511.598	3.460	0	40	KGAB	
CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21	59640997	FVEBBLVSLATYCQ-YGJMBROUSA-N	534.515	3.406	0	40	KGAB	
CCN(C(=O)CSC1=N/C(=C\c2ccco2)C(=O)N1c1ccc(OC)c(Cl)c1)[C@@H]1CCS(=O)(=O)C1	97979101	QLROSTCHJKQOIE-BKAYVGFPSA-N	538.047	3.454	0	40	KGAB	
CC(C)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(O)cc5)[C@H]34)[C@@H]2C1=O	100922256	SUIFMNJKJSAKKB-ACRKZRDJSA-N	514.625	3.115	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	222527287	OHGMAOJLQBNPLX-WZONZLPQSA-N	507.628	3.322	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222590406	BRLJCFICAMYCPD-IFMALSPDSA-N	503.665	3.226	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222939119	INBHGGYWMFSQTL-GOSISDBHSA-N	529.590	3.177	0	40	KGAB	
COCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223293769	LCMUGJSSKNMHPE-PMERELPUSA-N	595.718	3.009	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223532314	CKAKYLWULBMNST-IBGZPJMESA-N	524.083	3.491	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224013732	HNWXFRWXFILAMK-RUZDIDTESA-N	531.675	3.388	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224463449	TUXHBYNGCLRELB-NRFANRHFSA-N	503.665	3.268	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224643728	KNXKNAXHPDMGIL-HSZRJFAPSA-N	533.691	3.358	0	40	KGAB	
O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	225003647	VSFPTRRPCPRMQV-UHFFFAOYSA-N	522.465	3.466	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225400286	QJKVPYFZPWSYON-JOCHJYFZSA-N	510.056	3.448	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260896243	DHRQMMIKTQXYQA-SFTDATJTSA-N	531.675	3.254	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)cc(C(=O)OC)c1	408700744	LFRAVCOSVBPENA-GOSISDBHSA-N	532.615	3.431	0	40	KGAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3cccc(Br)c3)c2=O)=N[C@@H]1c1ccc2c(c1)OCO2	408732198	PEUXSEWOLPZPHK-BYHQVZLYSA-N	527.396	3.398	0	40	KGAB	
O=C(Nc1ccc(F)c(Cl)c1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	409025961	BWXGNWHPQDEHIN-QFIPXVFZSA-N	538.022	3.182	0	40	KGAB	
COC(=O)COc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1OC	409056971	FTVQBUNOCUQOJN-YVLHZVERSA-N	504.948	3.048	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c2=O)=N1	409173360	PMIAKESYMARJAU-KOBOZNMDSA-N	670.184	3.487	0	40	KGAB	
CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CN(C(=O)c3c(F)cccc3F)CCO2)CC1	585268765	FZWBEISRFOZYJR-RUZDIDTESA-N	507.965	3.073	0	40	KGAB	
CCn1nc(C(C)C)cc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C)NC(=O)C1	643558303	BSUGBTCMGKGWLE-QGZVFWFLSA-N	504.031	3.229	0	40	KGAB	
O=C1CC[C@@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)N1	643566866	LAHDTLCUWGYEPC-KYJUHHDHSA-N	644.744	3.195	0	40	KGAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CC(=O)N(Cc2ccccc2)CC1=O	643570578	KCLIGXZWEWNBKQ-PMERELPUSA-N	644.744	3.449	0	40	KGAB	
CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CN3CCC(C(N)=O)CC3)Cc3ccccc31)N2Cc1ccccc1	643589606	UHQRJOSYLKEGJZ-WUFINQPMSA-N	531.701	3.002	0	40	KGAB	
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	1569985903	DKXXSIJHWWVNMO-UEIKMPNUSA-N	529.696	3.421	0	40	KGAB	
COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N23)cc1	2968632	RFPGYOFVOQDLBB-QFIPXVFZSA-N	571.615	3.461	0	40	KGAB	
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(F)c2)[C@@]3(C)CO)C1	4236750	URUQEZKKYZGNQL-MMQFYJDDSA-N	533.641	3.056	0	40	KGAB	biogenic,in-vitro
CCn1cc(C(=O)N[C@@H](C)C(=O)N(C)CCc2c[nH]c3cc(OC)ccc23)c(=O)c2cc3c(cc21)OCO3	8878921	VCHLHQYDNRTDAP-INIZCTEOSA-N	518.570	3.059	0	40	KGAB	biogenic
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(=O)(=O)N(C)C)cc3)cc2)cc1	9694821	GWYNXSFGGCLNIM-UHFFFAOYSA-N	502.618	3.291	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2cc(C)ccc2OC)CC1	10300326	ZNLJVAXSHXPAKH-UHFFFAOYSA-N	518.632	3.399	0	40	KGAB	
COc1ccccc1N(C[C@@H](O)CN(c1cccc(C)c1)S(C)(=O)=O)S(=O)(=O)c1ccccc1	26920525	TZILJQDYYTXECV-NRFANRHFSA-N	504.630	3.026	0	40	KGAB	
NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2CC2CCC(C(=O)NCc3ccco3)CC2)cc1	33357869	KAFBOYVVERDHGR-UHFFFAOYSA-N	637.784	3.211	0	40	KGAB	
CC(C)CN(C(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	38152304	DKZZRYCJAQWEST-UHFFFAOYSA-N	541.004	3.016	0	40	KGAB	
CCOC(=O)C1CCN([C@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	57589725	DIYROPDIQVIMGA-XMMPIXPASA-N	504.566	3.375	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O	57641025	NFJGUDPGRVWAPL-XMMPIXPASA-N	520.590	3.248	0	40	KGAB	
CC(C)OC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C	67665365	XQQGYTSGPBPAQW-XICOBVEKSA-N	523.627	3.269	0	40	KGAB	in-vitro
COc1ccccc1N(CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)S(=O)(=O)c1ccc(C)cc1	100082207	YPGATQWNASULSN-UHFFFAOYSA-N	557.694	3.040	0	40	KGAB	
COCCO[C@H]1[C@@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cc(C)c(=O)[nH]c1=O	100219125	WIPCVBQXKBWNRC-SLWOLIQUSA-N	618.683	3.161	0	40	KGAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(OC)c(OC)c2)c1	100309462	MGCSIOZHBMTTCK-QHCPKHFHSA-N	553.641	3.297	0	40	KGAB	
COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)c1OC	100337089	KPLZZRWTEMGNJC-PBBNMVCDSA-N	587.633	3.243	0	40	KGAB	
CCOC(=O)N1CCc2c(sc(NC(=O)CN3CCOCC3)c2C(=O)Nc2cc(Cl)ccc2OC)C1	102091245	XMYJOAUSRYPNTI-UHFFFAOYSA-N	537.038	3.448	0	40	KGAB	
COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)S(C)(=O)=O	140085080	KLWAIMJHHGXFIH-MRXNPFEDSA-N	568.077	3.349	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	150451150	UZKLIMMNFAKHRZ-UHFFFAOYSA-N	790.767	3.000	0	40	KGAB	
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(OC)c1	163675244	JIGBMEBCAZPVTN-IZBTWGKQSA-N	678.501	3.354	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222484816	QDTLMTWRSJNLOX-DEOSSOPVSA-N	501.649	3.296	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	222785077	NJEXUFBCUWVKBI-HXUWFJFHSA-N	555.653	3.071	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	222884598	TYKNQYYDNCDSMS-QFIPXVFZSA-N	523.655	3.405	0	40	KGAB	
COc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1	222945361	SDGJHXFQAQEHSN-UHFFFAOYSA-N	509.650	3.055	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223049535	ATHHXADQIDXIFB-GOSISDBHSA-N	524.481	3.385	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223527790	XFROVDQZVCZROS-NRFANRHFSA-N	599.706	3.470	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223743007	NGCJASJRAMYLRP-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
Cc1cccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1	224218170	XHRWXGZZKJOBBH-UHFFFAOYSA-N	566.101	3.289	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224432725	LTPGNRUEMOBKOI-SFHVURJKSA-N	510.056	3.304	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224568979	YOIQSLRPXPNPHV-HSZRJFAPSA-N	533.691	3.358	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224989889	SJINMNSUSWVMNY-KRWDZBQOSA-N	526.055	3.067	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@@H]3COc4ccccc4O3)Oc3ccc(Cl)cc32)cc1	225269120	DCJCPZRCZNBIQK-KOSHJBKYSA-N	530.986	3.261	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225658674	ZDVMZBBSTWBJTK-INIZCTEOSA-N	514.019	3.196	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225672457	CFBIJHGZUWJOAM-SFHVURJKSA-N	510.056	3.365	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225720152	JZVRPECAIGOCLG-QGZVFWFLSA-N	568.490	3.133	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1	225738044	IZOUTFOFIJKWRK-OAQYLSRUSA-N	529.659	3.350	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(Cl)ccc3O2)s1	225792210	QMBGYMUUWHAXNS-QGZVFWFLSA-N	571.058	3.060	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034117	HGMFIGGUYLHBCM-GOWBIRFASA-N	661.527	3.226	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1cccs1	409147455	WSPVWUDFCJEWKE-LFVOPCPISA-N	558.479	3.359	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1cc(C)cn1	585280361	NIBZHTJZSCBBEK-PMERELPUSA-N	536.673	3.452	0	40	KGAB	
Cc1nnc([C@@]2(C)CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)C2)o1	643558486	NHBGHOSBRJWVFJ-NDEPHWFRSA-N	523.678	3.262	0	40	KGAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)COc2ccc(F)cc2)CC(=O)N1	643559463	YGILUZUKUVYBJW-QFIPXVFZSA-N	520.001	3.430	0	40	KGAB	
O=C(NCCN1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	643561528	QONPUVAJQNBNKP-MUUNZHRXSA-N	614.784	3.489	0	40	KGAB	
Cc1nc(C)n(CC(=O)N2CCC3(CCCCOC[C@@H]4CCCN4C(=O)c4ccccc4OC3)CC2)n1	643563969	PCBPQXVOBXOYOH-QHCPKHFHSA-N	509.651	3.388	0	40	KGAB	
COc1ccc(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	643574844	UYYGZILTDUZJBV-JXFVGPSASA-N	743.902	3.393	0	40	KGAB	
O=C1N[C@H]2CCN(C(=O)CC[C@@H]3CCCO3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037957032	YDSVWOVLSMGDNQ-LGTXBLIGSA-N	537.701	3.153	0	40	KGAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc3ncccc3c2)cc1	6245126	RMVNLAZXFXZRIW-GBXCKJPGSA-N	544.637	3.364	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1OC	6462206	DLYXRDQCDAKANG-NRFANRHFSA-N	541.630	3.240	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(Cl)cc2)cc1	6973680	MJVVTMLIMWZLSZ-NQIIRXRSSA-N	544.033	3.170	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	8424347	SZHZTEUGEGBSJR-WYWXSHKMSA-N	589.464	3.292	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cc1	8672431	BRLXVACIWXCCKZ-QXWFJRNPSA-N	507.052	3.392	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)N3CCCc4ccccc43)s2)cc1	9366460	SOMIVZZTPFHGJQ-UHFFFAOYSA-N	517.658	3.112	0	40	KGAB	
COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)c1OC	12716729	VTVHLPARWAJORI-OAQYLSRUSA-N	529.663	3.416	0	40	KGAB	
O=C(C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)N1CCN(c2ccc(F)cc2)CC1	20037005	BEKLANRQWGIRGC-UHFFFAOYSA-N	524.456	3.479	0	40	KGAB	
O=C1C[C@@H](C(=O)Nc2ccc3c(c2)OCO3)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1	38828132	JCSCQHBNFANYBY-LJQANCHMSA-N	501.543	3.022	0	40	KGAB	
COc1cc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1OC(F)F	97979064	UZQDNSGFQGUYRP-YCRREMRBSA-N	544.960	3.040	0	40	KGAB	
CCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)ccc1OC	100093265	UALUCFLIZYAFGT-UHFFFAOYSA-N	541.626	3.235	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)o2)cc1	100277610	KYDBVDSPLYJLFF-ATIYNZHBSA-N	548.600	3.217	0	40	KGAB	
COc1cc2nc(CN3CCN(S(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)CC3)[nH]c(=O)c2cc1OC	102986367	RKAULPVTPIOCMH-UHFFFAOYSA-N	546.955	3.119	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1ccccc1NS(=O)(=O)c1cccs1	103077591	SLFZURGFPOQRNP-INIZCTEOSA-N	551.668	3.292	0	40	KGAB	
COC(=O)Cn1c(=O)c(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(N)n(Cc2ccccc2)c1=O	103086995	AFNGCDKDURPYJJ-UHFFFAOYSA-N	594.653	3.308	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1ccc(Cl)cc1	103405253	YXWUCINCJOGCRD-SADKCHQCSA-N	507.015	3.079	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@H]1c1ccc(F)cc1	103603311	GQSHUFLGGNMAMV-JMOSNPTESA-N	552.609	3.486	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4)CCN3S(=O)(=O)c3ccccc3)cc2)cc1	198314202	RHQKRASMTUGAAR-LJAQVGFWSA-N	670.791	3.199	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O	222511102	ICNSDCSVJFQIQQ-DEOSSOPVSA-N	515.582	3.117	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222582927	HRHTZQLCIBRMAG-DEOSSOPVSA-N	537.613	3.137	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	222631193	ILUKGEUDOPYNED-TZRRMPRUSA-N	552.469	3.476	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223082299	LNSXRADLYLYLRL-RUZDIDTESA-N	528.074	3.488	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223110902	QRGBVLXGYPTQPX-MHZLTWQESA-N	535.666	3.431	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223173599	WKWCETUJJRZMDS-IBGZPJMESA-N	509.072	3.286	0	40	KGAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223465319	CRSRIIMQFKYUOR-AREMUKBSSA-N	523.655	3.486	0	40	KGAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224003539	YZGDXLJKIJXBQA-RUZDIDTESA-N	551.665	3.348	0	40	KGAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224088135	HLEYGIIBTSLOSJ-OAQYLSRUSA-N	503.665	3.227	0	40	KGAB	
Cc1ccc2c(c1)O[C@H](C(=O)NCc1ccc(CN3CCOCC3)cc1)CN2S(=O)(=O)c1ccccc1	224573561	XGMKBNYCEDQUOZ-MHZLTWQESA-N	521.639	3.100	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224748314	NXFXNNLYFLPXDL-MRXNPFEDSA-N	548.459	3.070	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225313663	YASMESIYRDLFKV-QHCPKHFHSA-N	527.643	3.096	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225493572	FCUXXLJLLWVIKM-MRXNPFEDSA-N	528.444	3.298	0	40	KGAB	
COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-n2cnnc2)c1C	225662215	JLDZDRREOXEYMV-JWQCQUIFSA-N	516.631	3.413	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	225756886	RGAGKHCORKKBPF-GBXCKJPGSA-N	503.665	3.492	0	40	KGAB	
COC(=O)C1=C2Nc3ccccc3[C@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CCO[C@@H]6CCN6CC[C@]8(c9cccc(OC)c9N(C4)[C@]58O)[C@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23	257439711	HUWNUSVUJDHPHX-OIXOIYOKSA-N	734.894	3.481	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)N(C)C)c1	260763111	GJQAHZMVVAUVKD-JOCHJYFZSA-N	514.692	3.392	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)C2)c1	408557646	GYNPETWYKGVAKW-SFHVURJKSA-N	508.040	3.107	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)Cc2ccccc2)cc1	408623361	QGVGYKFTDYBQED-UHFFFAOYSA-N	540.594	3.488	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(I)c1OCC(=O)OC	409095027	AWKJMQGSBDZZPU-RQZCQDPDSA-N	554.312	3.474	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccccc1OC	409102896	UNIWFMXLAYFTEQ-YJADQXIJSA-N	512.031	3.471	0	40	KGAB	
O=C(Cn1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2cc(Br)ccc21)NCc1ccco1	409141866	KLFXADMFWLIXPG-FBHDLOMBSA-N	587.452	3.208	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409275233	ZPIRBSNKTBTQOX-GAISBVLPSA-N	562.629	3.370	0	40	KGAB	
CC(=O)N1CCN(Cc2cccc(OCCCn3cc(C)cn3)c2)C[C@@](O)(COc2ccc(F)cc2)C1	585280000	IOMUJWRPKNHMFC-NDEPHWFRSA-N	510.610	3.274	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OC)c(OCCCn3cc(C)cn3)c2)C[C@](O)(COc2ccc(C)cc2)C1	585280313	MLBNHQIDITXJMM-WJOKGBTCSA-N	566.699	3.078	0	40	KGAB	
COc1ccc(CCN(CC(=O)O)C(=O)[C@H]2[C@@H](O)[C@H](c3ccc(F)cc3)CN2C(=O)OCc2ccccc2)cc1	2037853968	HTQUSXBZZRGWRO-ITHJLQSDSA-N	550.583	3.456	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccccc1OC(C)C	8454189	FSIATQUKKDBLDM-YJADQXIJSA-N	506.580	3.284	0	40	KGAB	
COc1ccccc1CNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O	8593802	ZCLUVIFWKLCLSE-UHFFFAOYSA-N	535.000	3.479	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C/c3ccc(N4CCN(C)CC4)o3)c2=O)=N1	8767170	YTVYRTFEBGVTGM-OLIAQGHGSA-N	557.651	3.358	0	40	KGAB	
CC(=O)OCCNC(=O)/C(=C\c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)NC(=O)c1ccccc1	9034297	GCYPLMQGBGUJEM-XIEYBQDHSA-N	522.579	3.213	0	40	KGAB	
Cc1cccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c1	12528836	KEOHDEPXIODOKM-FQEVSTJZSA-N	523.611	3.336	0	40	KGAB	
CCCCCCn1nc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c2ccccc2c1=O	13137253	PBHSZRURGFTOJK-UHFFFAOYSA-N	528.631	3.259	0	40	KGAB	
Cc1cccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC2CCCC2)c1C	19941221	IDLXYLWCACLCRG-QATCLMTPSA-N	527.643	3.200	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1	59852751	PHDXOKIMPVNKMJ-UHFFFAOYSA-N	560.525	3.375	0	40	KGAB	
COc1cccc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)nc3ccccc3c2=O)c1	103088848	NNYRYEATABBFMD-UHFFFAOYSA-N	524.624	3.375	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1	103101102	GYXRVTKTWXMBTD-UHFFFAOYSA-N	551.687	3.077	0	40	KGAB	
COc1ccccc1N(CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1	150481079	DICVCYIEMXOAMK-UHFFFAOYSA-N	872.013	3.205	0	40	KGAB	
C[C@H](C(=O)NCc1cccnc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222736318	IMMIPXPZJRBMPM-OAQYLSRUSA-N	520.655	3.189	0	40	KGAB	
CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)CN(Cc1ccccc1F)S(C)(=O)=O	223335201	ACVVZKSAMCZPJV-UHFFFAOYSA-N	511.373	3.058	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225152742	VGQFUSJIMDERMY-DLBZAZTESA-N	524.039	3.167	0	40	KGAB	
COc1c(O)cc([C@@H]2Oc3c(c(O)cc(O)c3[C@@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)cc4)[C@H]3O)C[C@@H]2O)cc1O	255981509	JPFCOVZKLAXXOE-HNTGQZGLSA-N	592.553	3.298	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260890568	LDVHNLQLGRPTHT-OAQYLSRUSA-N	503.665	3.431	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1	408682428	YOZLYBDJRRABSH-UHFFFAOYSA-N	508.980	3.094	0	40	KGAB	
CC(=O)Nc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408687197	OLHJUCBRSNNZDV-XQOSCOKLSA-N	523.545	3.019	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@@H]3C(=O)NC(=S)N(c4ccc(C)c(C)c4)C3=O)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409035015	RQCOSONGIVCESI-GTRWWWKNSA-N	662.790	3.227	0	40	KGAB	
CN1CCN(C(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1	409062498	VSKCCEOJBGWDCJ-UHFFFAOYSA-N	500.846	3.067	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@H]1c1ccccc1	409107553	SEGXOOSLDXERKC-CAVPUYEOSA-N	534.619	3.347	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	409156085	KMKNDQURWWLSJI-YLKQWKBVSA-N	635.739	3.215	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	1334434	DIAMKHBJOZAPMQ-HHHXNRCGSA-N	546.628	3.291	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	8876489	PZFUOFXCIAKGCY-IFOBJOEFSA-N	523.655	3.378	0	40	KGAB	biogenic
COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Oc4ccccc4)c3)c(=O)n2[C@@H]1c1cn(C)nc1C	13959755	QPPZWMMASTYQCT-MGSPXPDISA-N	500.580	3.242	0	40	KGAB	
COc1ccc(-n2nc(C(=O)N3CCCCC3)/c(=N/C(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1	33434150	DTDCIIAGPCMCFT-LCUIJRPUSA-N	512.588	3.335	0	40	KGAB	
CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2Oc2ccccc2)sc2cc(S(N)(=O)=O)ccc21	100877708	BRUXNWNMLWKTBV-LCUIJRPUSA-N	511.581	3.447	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1	103048501	NDSKLJNKYKLXNA-UHFFFAOYSA-N	578.757	3.371	0	40	KGAB	
CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)C1	215916716	OQLQCYPTVONDNT-AWEZNQCLSA-N	535.475	3.251	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	222790812	XCWKTIRIMFDHRK-OAQYLSRUSA-N	569.680	3.379	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	222957196	AVLRDBHJUBNQCX-AWEZNQCLSA-N	504.411	3.452	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225116777	DHRQMMIKTQXYQA-NHCUHLMSSA-N	531.675	3.254	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225656282	VKWJAKSDYPGCNY-SFHVURJKSA-N	510.056	3.365	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCSc1nc(C)n[nH]1)c1ccc(Cl)cc1	226050518	WQWHNPKLICNALL-UHFFFAOYSA-N	510.041	3.187	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCCC2)c1	260769066	GIECXAVQZGEFHJ-HXUWFJFHSA-N	548.681	3.313	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl	408597035	VUXBYAGMCPCULB-UHFFFAOYSA-N	526.995	3.336	0	40	KGAB	
COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2=O)cc1OC	408661496	WBQLVVVYNFHDDF-IBGZPJMESA-N	533.537	3.171	0	40	KGAB	
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	409075912	ZCANOMZYAPKMPD-UHFFFAOYSA-N	599.529	3.371	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1ccc(SC)cc1	409121921	ZDJHSADQOKKOTD-AGGMBTAESA-N	505.621	3.151	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC	409153261	HJXPJRYDGSFYPH-IMEWXKHHSA-N	530.549	3.417	0	40	KGAB	
COc1cccc(NC(=O)[C@H](OC(=O)c2cccc(OC)c2)[C@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409379840	AAIBMAKTTPYDBA-PKTZIBPZSA-N	523.494	3.187	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccccc3)C2)cc1OCCCN1CCCCCC1=O	585280802	SOVOHZREQWPPOL-WJOKGBTCSA-N	553.700	3.341	0	40	KGAB	
COc1ccc([C@@H](CNC(=O)C[C@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)N2CCN(C)CC2)cc1	604404186	KRDQOTOBMJUWBR-DNQXCXABSA-N	551.640	3.004	0	40	KGAB	biogenic
CC(=O)N1CC(C(=O)N2CCN(C(C)C)CCCN(C(=O)COc3ccccc3)c3c(C)cccc3C2)C1	643565323	WPDLWHFUXMBXIH-UHFFFAOYSA-N	520.674	3.328	0	40	KGAB	
O=C(N[C@H](CO)Cc1cnc[nH]1)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2	643580638	QSQIPCNSGOXQJZ-LJAQVGFWSA-N	541.652	3.140	0	40	KGAB	
O=C(O)CCCCCOC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)CCCCCO	2060999794	MLAKNHIIESEQQW-KRWDZBQOSA-N	661.271	3.370	0	40	KGAB	
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccnc(-c3nnn[nH]3)c2)nc1OCCO	3954692	TUYWTLTWNJOZNY-UHFFFAOYSA-N	605.637	3.210	0	40	KGAB	investigational
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CC=C(c2ccc(F)cc2)CC1)OCO3	6445474	ZYUKLDRANUVCFG-LVXARBLLSA-N	530.560	3.440	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)Cn2c(=O)n3nc(-c4cccc(F)c4)nc3c3ccccc32)CC1	8601969	GZKWOMQNTHEZNT-UHFFFAOYSA-N	512.545	3.208	0	40	KGAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	13714846	CHPICESVEBURKQ-FQEVSTJZSA-N	500.042	3.308	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2	14357495	RAEXEIPUCFYPGR-QGZVFWFLSA-N	518.588	3.215	0	40	KGAB	
CCOC(=O)C(NC(C)=O)(C(=O)OCC)[C@@H](C)C(=O)c1ccc(OC)c(OC)c1OCc1ccccc1	17022528	IAIBSMKZDKBURG-KRWDZBQOSA-N	515.559	3.103	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccccc2)c1	22428872	WWKYOKXNFPPBDR-UHFFFAOYSA-N	506.584	3.401	0	40	KGAB	
Cc1ccc(NC(=O)Cn2nc3n(CC(C)C)c(=O)c4ccc(C(=O)NCC(C)C)cc4n3c2=O)cc1C	45943435	OEKWOVIZJPEGDM-UHFFFAOYSA-N	518.618	3.108	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)N1CCC[C@H]1C(=O)O	70698938	JXLKCKHEADTSCK-CETHQHJXSA-N	528.609	3.244	0	40	KGAB	biogenic
C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)C[C@H]6C(C)(C)[C@@H](O[C@H]7OC[C@@H](O)[C@@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O	79216665	MKQCLTNEQAMHGK-YRQVQXHBSA-N	620.824	3.121	0	40	KGAB	biogenic
CCCC(=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@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@]13OC(C)=O	95542486	SXPIMOCRRJUHJY-MNLIZOKASA-N	819.901	3.222	0	40	KGAB	biogenic,in-vitro
O=C(C[S@](=O)CC(=O)N(CC(=O)NC1CCCC1)c1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)OCO2	100293944	VXXFGKGKTCHIIQ-KXQOOQHDSA-N	553.559	3.213	0	40	KGAB	
CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1	102912643	FFQDQAFDWCICKV-MHZLTWQESA-N	538.645	3.486	0	40	KGAB	
COc1ccc(NC(=O)COc2ccc(Br)cc2Br)cc1S(=O)(=O)N1CCOCC1	103075103	LZIKXJYQYNJXAX-UHFFFAOYSA-N	564.252	3.259	0	40	KGAB	
CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc5c(c4)n(C)c(=O)n5C)c(=O)n32)cc1	103583577	QCESKDGDFJKRDA-MGSPXPDISA-N	548.690	3.099	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc4c(c3)OCO4)c2=O)=N1	103827293	QEPJYUVJKIJCIS-VVNKCDPRSA-N	536.606	3.324	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222651278	HKAKGGLXVLLFMM-QHCPKHFHSA-N	549.665	3.475	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222842355	ZWRLUZUIYQXSTH-KRWDZBQOSA-N	510.056	3.447	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223013610	IEALHWFJJSNFOQ-FQEVSTJZSA-N	519.664	3.112	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223119743	WVZRKQCQLDGXDV-AREMUKBSSA-N	507.656	3.392	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223310544	UQYXHVWNAZMZGW-HXUWFJFHSA-N	515.463	3.160	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223544622	YHGKJSOAZSHSFB-NRFANRHFSA-N	531.675	3.338	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223665167	AABLXRTZQDIZQP-QFIPXVFZSA-N	536.670	3.169	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224088807	ZIIFHPVCUKNFNW-NRFANRHFSA-N	515.676	3.370	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224591680	ZYAVKDUHJMUXPU-XMMPIXPASA-N	559.685	3.446	0	40	KGAB	
COc1cccc(OCCNC(=O)c2ccc(CN(c3cc(OC)ccc3OC)S(C)(=O)=O)cc2)c1	224721653	LRQFLQASIQFMGC-UHFFFAOYSA-N	514.600	3.487	0	40	KGAB	
CCOc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1	224825751	FXICMLCVQKALNK-UHFFFAOYSA-N	517.629	3.114	0	40	KGAB	
C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	225091182	ATRNBMVJJKXPKS-SFHVURJKSA-N	509.650	3.053	0	40	KGAB	
COc1cccc(-c2noc(CN(C)C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1	225556648	XSHKLGCQGIMLJX-KRWDZBQOSA-N	504.996	3.458	0	40	KGAB	
C[C@H](N[C@H](CCc1ccccc1)C(=O)OCc1ccccc1)C(=O)N1C(=O)N(C)C[C@@H]1C(=O)OC(C)(C)C	255981807	JSROFURYAHZGNA-TUACAJSNSA-N	523.630	3.314	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260738445	AQNJSEIUZMYNCZ-GOSISDBHSA-N	507.628	3.322	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC1CCCC1	260782469	KZOGCGDQTCQHNP-HXUWFJFHSA-N	518.655	3.223	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260921069	SRJMSYXBQXTFIB-GOSISDBHSA-N	554.507	3.413	0	40	KGAB	
Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCCn3ccnc3)CC2=O)cc1	408577988	JUINYNPYSSECPT-IBGZPJMESA-N	509.994	3.422	0	40	KGAB	
COc1ccc(NC(=O)c2cc3cccc(OC)c3n2NC(=O)C(=O)Nc2ccc3c(c2)OCO3)cc1	408601522	BFNUMWALUUIGIE-UHFFFAOYSA-N	502.483	3.348	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O	408686493	NGRLOSNZVIXHHY-GWQYDICWSA-N	510.974	3.473	0	40	KGAB	
CCOC(=O)COc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OCC)=C(C)N=2	408764926	ANQWGMPNSMCQEI-BHSBJAHRSA-N	547.054	3.455	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C(=O)O)ccc3Cl)c(=O)n2[C@H]1c1cccs1	408865250	CEFHDJVHWVDGJK-FJJYYWMZSA-N	503.989	3.233	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C)c(C)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408876211	NVHFSYRODHOBMT-IGSWSUAKSA-N	507.612	3.454	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(I)o4)c(=O)n32)cc1OCC	408933449	JRPMGBMCCZIRKH-OLROSQPISA-N	580.400	3.013	0	40	KGAB	
O=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1	409064894	QRXPULNRCOKPML-UHFFFAOYSA-N	514.420	3.374	0	40	KGAB	
Cc1ccc(CN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1	409090073	OMRCXUJMLZSYHT-UHFFFAOYSA-N	552.472	3.235	0	40	KGAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n21	409166364	DLFWRDDWMUGJBM-ZUCAMLDZSA-N	670.582	3.196	0	40	KGAB	
CCc1nccn1CCOc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)c(C)c3)C2)ccc1OC	585281855	CRZSUJISIWDLMB-XCZPVHLTSA-N	513.610	3.357	0	40	KGAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)Cc3noc4ccccc34)CCO2)ccc1Cl	585286811	QYJZLGYKMUWXTF-MUUNZHRXSA-N	541.048	3.173	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]2)cc1	8609592	DSHPITIRTSSZOH-UHFFFAOYSA-N	522.004	3.472	0	40	KGAB	aggregator
Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(F)c5)sc4n3)CC2)c1	41077461	RFBNFPQDCPGOFD-UHFFFAOYSA-N	513.620	3.080	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1F)c1ccc(I)cc1	100072566	LRDRRMQDPXRGMS-UHFFFAOYSA-N	522.405	3.246	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2cccc(F)c2)cc1OC	100413176	JQIISYVCTFRNOS-QFQXNSOFSA-N	539.560	3.235	0	40	KGAB	
COc1ccccc1N(C[C@H](O)CN(c1ccc(Br)cc1)S(C)(=O)=O)S(=O)(=O)c1ccccc1	102620700	IOYXLAMDCHYEAT-HXUWFJFHSA-N	569.499	3.480	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	102631217	ARXWUSLCOICCHJ-MUPHDSPYSA-N	546.443	3.228	0	40	KGAB	
CCOC(=O)C1=C(CN(CCCOC)CC2=C(C(=O)OCC)[C@H](c3ccccc3)NC(=O)N2)NC(=O)N[C@H]1c1ccccc1	102892616	JPZCOOLFBWJVDQ-NSOVKSMOSA-N	605.692	3.068	0	40	KGAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	104635364	KLESLWSCDITWLR-UHFFFAOYSA-N	606.726	3.010	0	40	KGAB	
CCCNS(=O)(=O)c1ccc(CCC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	222872253	HCYKGFXTHPUHJL-SANMLTNESA-N	521.639	3.418	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	222880132	MOULZYYIMJTIOZ-QFIPXVFZSA-N	523.655	3.405	0	40	KGAB	
Cc1cc(C)cc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1	224281744	LJJJLAXCLFHSLG-UHFFFAOYSA-N	571.721	3.478	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224436827	FBQPZZMNFXNKBY-FQEVSTJZSA-N	503.665	3.213	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(OC)c1	224682837	BMWXZLYGWCCEHE-SFHVURJKSA-N	535.638	3.085	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)C)cc1	225528655	JEPSLVQDGDTVRV-QFIPXVFZSA-N	502.681	3.167	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260800061	OOOGEBFVNGVEBU-HXUWFJFHSA-N	531.675	3.336	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cccc(OC)c3)Oc3cc(C)ccc32)cc1	260848739	PHUOTYBEXLZRBF-RUZDIDTESA-N	512.584	3.164	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC)c2ccccc2)cc1	260858330	NTKCUECQTCVVFB-OAQYLSRUSA-N	539.654	3.453	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260908849	PXDUXBRZWAFJCQ-OAQYLSRUSA-N	533.691	3.440	0	40	KGAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cccc1OC	408825046	IYMKITHRODTLBV-OBVMJLIASA-N	571.051	3.402	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409039776	SDFPSXHWVQACEQ-GOWBIRFASA-N	661.527	3.226	0	40	KGAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)cc(I)c2O)C1=O	409234322	VMVJLVMAPTTWRL-VGOFMYFVSA-N	619.153	3.141	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)c1	409407791	HVAQIEWGBMYDEZ-UHFFFAOYSA-N	530.530	3.242	0	40	KGAB	
CCCCn1cc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c(C)n1	585272165	LQGNHSSMZDUSSY-MHZLTWQESA-N	518.102	3.459	0	40	KGAB	
COC(=O)c1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	6136122	QXPNUNGTISWBAX-UHFFFAOYSA-N	552.653	3.007	0	40	KGAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)cc2)cc1	6822042	KACAJVMEFOSAJN-REWPJTCUSA-N	537.642	3.079	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1	6904151	PYZKMOKSKGJQDR-RNWIMVQKSA-N	585.617	3.012	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H](c2ccc(C)o2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1	12467421	PXYVQRCWPLERRN-OAQYLSRUSA-N	523.571	3.027	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NCc3ccccc3Cl)CC2)cc1	13751858	KIZMSSLPKSPYIT-QHCPKHFHSA-N	504.052	3.357	0	40	KGAB	
Cn1c(=O)n(C)c2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(Cl)cc4Cl)CC3)ccc21	26108788	VHXYTSXIEDCZBD-UHFFFAOYSA-N	511.431	3.364	0	40	KGAB	
O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2F)CC1)Nc1ccc(Oc2ccccc2)cc1	59780953	ZJKLKHXXQRQGPV-HHHXNRCGSA-N	545.615	3.096	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)Cc2ccc(Cl)cc2)cc1	59837417	QXEAJMHJKSCEHX-UHFFFAOYSA-N	592.139	3.177	0	40	KGAB	
Cc1c2c(=O)n(-c3nc4ccccc4s3)n(CC(=O)Nc3ccccc3)c2cc(=O)n1CCCN1CCOCC1	97948226	YZOMITXTWNHCQD-UHFFFAOYSA-N	558.664	3.233	0	40	KGAB	
CCOc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)ccc1O	100336140	RQUAOHGLSCFFRI-ONOMSOESSA-N	573.606	3.334	0	40	KGAB	
O=S(=O)(c1ccc(OC[C@H](O)CN2CCCC2)c(Cl)c1)c1ccc(OC[C@H](O)CN2CCCC2)c(Cl)c1	102629576	OBMPSPOYMXVKIW-WOJBJXKFSA-N	573.539	3.497	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)N[C@H]3CCC[C@@H](C)[C@H]3C)cc2)cc1	103096130	DPWVEYWTMFUYMZ-RRQZXNHTSA-N	545.658	3.333	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	111495570	VTHIGMXWURBKHO-VNSJDZJPSA-N	525.627	3.255	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(I)c1OCC(=O)Nc1ccccc1	214690713	NQQDTKBXEHKREJ-DEDYPNTBSA-N	637.452	3.212	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	222601051	RFWPIHULPPRXNY-XUZZJYLKSA-N	545.702	3.379	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223217954	REITWHRMUSYGKV-RUZDIDTESA-N	533.650	3.306	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223536920	JPEBJNWQJDRRNR-LJQANCHMSA-N	585.508	3.433	0	40	KGAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224066319	QGPBIBLKFZXPNI-INIZCTEOSA-N	500.448	3.355	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224543016	JLGNBTBGLAIMTF-DEOSSOPVSA-N	516.708	3.496	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224568868	AMLIQJXUZKHBKC-HSZRJFAPSA-N	533.691	3.358	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224990412	YQGCPKWYIPIBOM-QGZVFWFLSA-N	526.055	3.067	0	40	KGAB	
O=C(NCCc1ccccc1)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2O1	226071920	NETFFHXBGJIVAW-HHHXNRCGSA-N	533.650	3.240	0	40	KGAB	
CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	229924923	XBGNYUNJAADSPP-MUCKBHKGSA-N	508.571	3.459	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260825661	ZREKIJSHMSZNEQ-QGZVFWFLSA-N	510.056	3.447	0	40	KGAB	
O=C(CCC(=O)OCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc(-c2ccccc2)cs1	408531517	UMWLZMVKSNDVBR-UHFFFAOYSA-N	515.613	3.293	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)CC2)cc1C	408584460	PZGNLIBLHUAISQ-UHFFFAOYSA-N	518.588	3.006	0	40	KGAB	
COc1ccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(OC)c1	408684247	ONGYHXNXPVSXQB-JJLZAKATSA-N	540.572	3.466	0	40	KGAB	
Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(I)cc1	409364817	MGTKLWOWXLJUNR-UHFFFAOYSA-N	525.347	3.220	0	40	KGAB	
CC(C)[C@H](N)COc1ccc(Cl)cc1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C	2037879905	WQWGRWVUYANCBN-GIWBLDEGSA-N	504.027	3.269	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)cc3)c(=O)n2[C@@H]1c1cccs1	2228492	YYVZIOHLANMVOI-MUMAZLPKSA-N	536.416	3.464	0	40	KGAB	
NC(=O)c1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)sc2c1CCCC2	3348581	IAPKHIUXQCQXMW-UHFFFAOYSA-N	513.597	3.322	0	40	KGAB	
O=C(CN1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2C1=O)NCC(=O)OCC(=O)c1ccc(Cl)cc1	4211678	FISKYHLALDRLOO-UHFFFAOYSA-N	611.390	3.171	0	40	KGAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@@H](C(=O)NC(C)(C)C)c1cccs1	6600163	GRGZVFNPHNNVDW-HSZRJFAPSA-N	544.678	3.330	0	40	KGAB	
CC1CCN(CCCNC(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)CC1	9831438	SCIJKRFDHYLVKQ-UHFFFAOYSA-N	504.610	3.402	0	40	KGAB	
O=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1CN(Cc1ccccc1)CN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O	12376373	LUCZBTVPCUMDBT-NCYKPQTJSA-N	502.398	3.439	0	40	KGAB	
Cc1cc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2cc1C	19940821	FRKULPBCDHSHSJ-LVXARBLLSA-N	517.609	3.361	0	40	KGAB	
COc1cc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(C)cc3)c2=O)cc(OC)c1OC	35396723	HYECLHSFWDQZHH-UHFFFAOYSA-N	500.573	3.271	0	40	KGAB	
COc1cc(OC)cc([C@@H](NC(=O)N[C@H](c2cc(OC)cc(OC)c2)c2nccn2C)c2nccn2C)c1	48375356	CSGMZLVJHBRPEM-DNQXCXABSA-N	520.590	3.366	0	40	KGAB	
COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1S(=O)(=O)N1CCCCC1	60028639	AKKYISXGVHFNJH-QHCPKHFHSA-N	563.742	3.483	0	40	KGAB	
CCCCCn1c(COc2ccc(C)cc2)nnc1S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	70712187	IDHMNZSPRJRTPO-LZEBPPIWSA-N	620.725	3.104	0	40	KGAB	biogenic
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C(=O)Nc4cc(C)on4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)c1	100431645	RNRGLVKXONCARU-LLDYCXCWSA-N	532.597	3.318	0	40	KGAB	
O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(S(=O)(=O)c3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3)cc1)[C@H]1C=C[C@H]2C1	100842908	GPHWYVMRAPZQDS-FIWMQIOPSA-N	540.597	3.142	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1	216436692	FVGFIYVWAKVYCX-QFIPXVFZSA-N	521.705	3.330	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)CC2)cc1	222575705	GFZIXKNXMGIKFL-UHFFFAOYSA-N	515.661	3.180	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223765040	HMSWJSFXBWPSAV-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	224043110	FMQKCUJEKPJBRN-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224405010	RWEPYHMJGLFQSS-HNNXBMFYSA-N	526.442	3.327	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224628557	DMUPWYZCSRQDFM-VWLOTQADSA-N	532.682	3.347	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224662727	YWHBDKVRIZMHKC-GOSISDBHSA-N	521.611	3.043	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225386265	STBQVLGXKODXQM-XMMPIXPASA-N	561.701	3.346	0	40	KGAB	
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](CC(=O)[C@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C	256331608	WTBZNVRBNJWSPF-BNEQHZOTSA-N	558.712	3.499	0	40	KGAB	biogenic,in-vitro
CCc1cc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)on1	257246302	ITMWIAXIKUJNSL-UWJYYQICSA-N	519.440	3.073	0	40	KGAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(OC)c(OCC(=O)OC)cc3Br)c2=O)=N1	409048797	XGOXDCHQXVEBNP-MVQVQHCTSA-N	601.475	3.121	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@H]1c1cccc(OC)c1	409097101	FSPOTWGDCCPBJR-SLTDHEAWSA-N	534.619	3.341	0	40	KGAB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)c(OC)c3)C2=O)cc1Cl	409268819	AXSGFDWQRBUFSG-QGMBQPNBSA-N	506.920	3.496	0	40	KGAB	
CC(=O)O[C@@H]([C@H](OC(C)=O)c1nc2ccccc2n1C(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)c1nc2ccccc2n1C(C)=O	4878524	WMOINSZSIDPKFM-PUHABZHSSA-N	606.588	3.478	0	40	KGAB	
COc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4OC)CC3)c(=O)[nH]c2c1	6176899	GWRMVGKPENGMLI-MUUNZHRXSA-N	537.624	3.492	0	40	KGAB	
COc1ccc(OC)c(CN2CCN(C(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)CC2)c1	13145943	TWJBDZVIDBDQJR-UHFFFAOYSA-N	509.628	3.487	0	40	KGAB	
COc1cc2cc(CN(CCCN3CCOCC3)C(=S)NCCc3ccccc3)c(=O)[nH]c2cc1OC	19941021	UXQNBLZLJBYCEX-UHFFFAOYSA-N	524.687	3.187	0	40	KGAB	
Cc1cc(I)ccc1NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	20048217	RCLARWRCAPFZJN-UHFFFAOYSA-N	500.358	3.014	0	40	KGAB	
Cc1ccc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)Cc3nnnn3Cc3ccc(F)cc3)cc12	20109344	JDFVTWIPMZNMKH-UHFFFAOYSA-N	519.625	3.043	0	40	KGAB	
CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	33743206	XSMAGPKFEQZQAV-GOSISDBHSA-N	507.975	3.293	0	40	KGAB	
CCOC(=O)C1CCN([C@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1	57589720	FVEPJWLGMOBPOK-RUZDIDTESA-N	516.602	3.244	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)Oc3ccccc32)cc1	60028509	UVSSNYFORQGUNI-DEOSSOPVSA-N	565.633	3.181	0	40	KGAB	
COC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	100414049	FNMIZUSKQMFBOH-CUNXSJBXSA-N	595.674	3.351	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)sc2cc(OC)ccc21	100877076	GWFSDIZVHOQSCK-BDLILHNCSA-N	517.629	3.189	0	40	KGAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	102642866	LVHVQKYFNUSVRV-SBXHHDGASA-N	531.634	3.324	0	40	KGAB	
O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1ccc(Br)cc1F	102920231	HVIZHMUOTUEGGM-UHFFFAOYSA-N	516.283	3.332	0	40	KGAB	
CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1	215907909	OTONCVWEKHEUDJ-CQSZACIVSA-N	535.475	3.251	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222600872	OBEXFLGLOOKJMA-NZQKXSOJSA-N	531.675	3.336	0	40	KGAB	
CCOC(=O)C1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4cc(F)ccc4OC)CC3)cc2)CC1	222621760	BPVPSDZEXADAFL-UHFFFAOYSA-N	504.580	3.468	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222757916	RZPSRHRCTARAEI-AWEZNQCLSA-N	514.431	3.125	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O	223071035	HDVDKJLCLVNDFU-MRXNPFEDSA-N	500.393	3.379	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224262274	BNDMAEYBXBNGDN-SFHVURJKSA-N	522.067	3.498	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224384649	NFVVGQLGYFPWKB-UHFFFAOYSA-N	579.741	3.099	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	224570481	YFDMILWNRHGPBL-QFIPXVFZSA-N	510.056	3.367	0	40	KGAB	
COc1ccc(CNC(=O)CCCN(c2ccc(I)cc2C)S(C)(=O)=O)cc1OC	224835786	BPRNAPWJAQDMCD-UHFFFAOYSA-N	546.427	3.479	0	40	KGAB	
Cn1cc(CN2CCC3(C/C=C/COc4ccccc4C(=O)NC[C@@H](Cc4ccccc4)NC3=O)CC2)cn1	257307166	SXMFBAIYUOYNDJ-DIJOXEGBSA-N	527.669	3.499	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260816491	UZCNJDYSUXOWKN-HXUWFJFHSA-N	561.701	3.345	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(OC)c2)cc1	408606365	PAHXEDFJYGPTKA-UHFFFAOYSA-N	530.555	3.317	0	40	KGAB	
COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc(C(=O)OC)c1	408679484	MGUPWKXXXJEWGD-UHFFFAOYSA-N	508.980	3.094	0	40	KGAB	
Cn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(I)cc1	409168866	NHJLYYUYMYHMQG-UHFFFAOYSA-N	507.357	3.081	0	40	KGAB	
Cc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)c1	409173674	PUPOUONRBKHDAF-HXUWFJFHSA-N	501.539	3.411	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409390245	UDEKRVPIFZVPHM-FPHZCIQXSA-N	623.687	3.224	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCCn3ccnc3C)cc2)C[C@@](O)(COc2ccc(C)cc2)C1	585271457	AANFRGFPOGUJKH-PMERELPUSA-N	536.673	3.070	0	40	KGAB	
Cc1cc(OCCNC(=O)[C@@H]2CCC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)ccc1Cl	643579960	HODBCNCCWSHZMR-NSOVKSMOSA-N	621.134	3.301	0	40	KGAB	
Cc1ccc(F)c(NC(=O)CN2CCC[C@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)c1	2037879615	HJMPKJIKXFNNLY-MUUNZHRXSA-N	508.594	3.040	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	977270	CCFYECHRDMABMS-VNSJDZJPSA-N	555.653	3.263	0	40	KGAB	
CCOC(=O)CNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OCC)cc1)CCCC3	2368593	KLWPGTPHBDUKKO-UHFFFAOYSA-N	501.630	3.496	0	40	KGAB	
CCCCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)nc2cc(S(N)(=O)=O)ccc21	3398603	NBMWOSIOVUAMTC-CYBMUJFWSA-N	535.717	3.500	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	8417074	FPRYYLFGRJZXPA-RNLZEUJJSA-N	616.670	3.308	0	40	KGAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(OC)cc4s3)cc2)CC1	11852930	GTHZWGITNDWQKJ-UHFFFAOYSA-N	504.590	3.020	0	40	KGAB	
C[C@H]1CCc2c(sc(NC(=O)CSC(=S)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c2C(N)=O)C1	13573130	XJDWQKXZHUNREK-ZNMIVQPWSA-N	516.714	3.209	0	40	KGAB	
COCCn1c(SCC(=O)NCCCN2CCCC2=O)nc2scc(-c3ccc(F)cc3)c2c1=O	32670110	KKDSIEYGKVZGLE-UHFFFAOYSA-N	518.636	3.131	0	40	KGAB	
CN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)c1ccccc1	32989057	YAWMZCKLDJDBHO-SANMLTNESA-N	510.635	3.369	0	40	KGAB	
COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	38145972	KTNOXTARJGLUQT-AMGIVPHBSA-N	551.596	3.105	0	40	KGAB	
CN(C)S(=O)(=O)c1cccc(COC(=O)[C@@]23C[C@H]4CC[C@@]2(C)[C@@]4(C)CN3S(=O)(=O)c2ccccc2)c1	100770369	DWZSGLRLHYLZHP-CHQQOIJLSA-N	532.684	3.250	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)sc2cc(C)ccc21	100876085	KYVQACCGRSUGOQ-QXXHGPKRSA-N	501.630	3.346	0	40	KGAB	
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(Br)cc5)[C@H]34)[C@@H]2C1=O	101175144	DOIPUUDPLMDXBJ-GWJPAKFHSA-N	535.441	3.145	0	40	KGAB	
COC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3c(C)nn(-c4ccccc4)c3Cl)c(=O)n12	101595658	UOKSJPPSPIZYBA-MJQHCHIFSA-N	520.998	3.007	0	40	KGAB	
CCCCN(C)C(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(CC(=O)N[C@H](C)CC)c2=O)cc1	102524369	UZAHZFNHXQZHMM-LJQANCHMSA-N	538.645	3.016	0	40	KGAB	
O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	102895570	KEESUHZIYWGINF-UHFFFAOYSA-N	577.688	3.429	0	40	KGAB	
Cn1c(=O)c2c(=S)[nH]c(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2n(Cc2ccccc2)c1=O	106423142	MJOYMBFODXHISQ-UHFFFAOYSA-N	537.667	3.433	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	163768244	RSWKTGATKYHDGE-ZYDFGXJWSA-N	676.485	3.456	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1	223536338	WKARXNDMOMSFKX-MGBGTMOVSA-N	634.799	3.287	0	40	KGAB	
C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224332215	GNORDOWWTQPWAR-MRXNPFEDSA-N	564.513	3.128	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224625704	KTKXOMUFNUQNLC-VWLOTQADSA-N	514.692	3.208	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224836155	PUTDLEQIIAKUSC-LJQANCHMSA-N	547.649	3.229	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225184095	WOVLYMZIIZZBHI-QZTJIDSGSA-N	540.082	3.455	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225392166	VVSUGELVLQEOKO-QZTJIDSGSA-N	510.056	3.447	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225672276	KJBJXZKDGMKWDQ-KRWDZBQOSA-N	526.055	3.065	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260880286	IDGPHXNCJSGCKD-OAQYLSRUSA-N	533.691	3.440	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1	408694234	GUVPGDUXFFZQOH-UHFFFAOYSA-N	511.641	3.037	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1	408705743	MQQXKPRCXAOJJR-UHFFFAOYSA-N	506.577	3.172	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1ccc(SC)cc1	408778236	RJIFBKACAJUGPI-LJJBLSSYSA-N	508.621	3.291	0	40	KGAB	
CN1C(=O)C2(CC2)NC(=O)CC[C@@H](C(=O)NCc2ccc(CN3CCCC3=O)cc2)NC(=O)c2ccccc2OC[C@@H]1Cc1ccccc1	643570283	WIXANLVBDUUITQ-SMCANUKXSA-N	665.791	3.115	0	40	KGAB	
Cc1ccc(C)c(NC(=O)CN2CCC[C@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)c1	2037879485	ZFUUFAVCACHJSI-GDLZYMKVSA-N	504.631	3.209	0	40	KGAB	
COc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3cccc4cccnc34)C2)cc1	4236291	YQAFPHFSOTWTOD-GHTZIAJQSA-N	530.606	3.465	0	40	KGAB	biogenic,in-vitro
Cc1ccc(Cn2nnc3c(=O)nc([C@H]4CCCN(S(=O)(=O)c5ccc(OC(F)(F)F)cc5)C4)[nH]c32)cc1	6173094	SFBQGRGZCAODKF-KRWDZBQOSA-N	548.547	3.338	0	40	KGAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)cc2)cc1	6822140	WCBASGBJPCKEBB-NZQKXSOJSA-N	521.643	3.378	0	40	KGAB	
CCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	8828649	OBCJDPSTAIYPLP-TVQWTUMOSA-N	524.570	3.027	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O	32966603	JZIPOJFPSUMEFP-AREMUKBSSA-N	508.962	3.366	0	40	KGAB	
CCN(CC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl	59838005	QKELWMZFNHVZBO-UHFFFAOYSA-N	548.514	3.495	0	40	KGAB	
O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21	71788160	JYDDNDUWEXGYKC-GSDHBNRESA-N	531.609	3.467	0	40	KGAB	in-vitro
COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc(Br)c1O	98046988	HPYNXYXXDUMFBM-KZULUSFZSA-N	520.357	3.002	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)cc1OC	100309777	AJUJPNFPAWKTPY-DVECYGJZSA-N	567.668	3.142	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1cccs1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100378063	OAEUUWUJMJHHCR-CJFMBICVSA-N	571.652	3.097	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2)C(=O)CNC(=O)c2ccco2)cc1OC	100413006	MUTYFKUKVKGIQD-QDPGVEIFSA-N	549.624	3.134	0	40	KGAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O	101108252	OOKZLVXRWDGOLS-NVNPJPSRSA-N	538.535	3.261	0	40	KGAB	
O=C(N[C@@H]1OC(=O)C(Br)=C1Nc1ccccc1)N[C@@H]1OC(=O)C(Br)=C1Nc1ccccc1	101462904	UKFVEYQTBDMKRJ-QZTJIDSGSA-N	564.190	3.489	0	40	KGAB	
C[C@H]1CCc2c(sc(NC(=O)CSC(=S)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2C(N)=O)C1	113481785	XJDWQKXZHUNREK-KKUMJFAQSA-N	516.714	3.209	0	40	KGAB	
O=C(NCc1ccc(Cl)cc1Cl)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	222086160	HZFWECZPKUKXJR-HSZRJFAPSA-N	568.504	3.374	0	40	KGAB	
C[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222722140	PCMXYTINPOATAL-RCZVLFRGSA-N	527.687	3.116	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223446430	JHYQMSROVWMXNE-FQEVSTJZSA-N	503.665	3.357	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225067027	QOIMDPGTNBIXCC-NHCUHLMSSA-N	503.665	3.410	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	225186912	RLISDFQIYFHREM-HXUWFJFHSA-N	525.627	3.062	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	225217151	WVQYJOLXCRTLAJ-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225566856	PVNYLAKBAVNPKL-SANMLTNESA-N	507.656	3.310	0	40	KGAB	
CCn1cc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)c(C)n1	257341340	ZJXVKNVDZRTYTM-SANMLTNESA-N	502.059	3.330	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC[C@@H]1CCCO1)Cc1ccccc1	260716975	HJXKMBONFHOSNY-URLMMPGGSA-N	563.720	3.384	0	40	KGAB	
CCN(CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(C)cc1	260728451	BIPMCKZKWOAZIY-RUZDIDTESA-N	507.612	3.116	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408526663	BSXNTECMDZCDMA-UHFFFAOYSA-N	527.574	3.078	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1C(=O)N1CCOCC1	408693553	ZULGUERZTAEKGU-IBGZPJMESA-N	523.611	3.459	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(C)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037173	XVRIMMDOQLIECK-ZDZYTSRMSA-N	580.659	3.066	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	409122263	ZVBMEJVATDXWKF-JBCNATCCSA-N	523.998	3.091	0	40	KGAB	
O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)N=c1cc[nH]cc1)c1ccc(Cl)cc1	409375989	RSNLQNMDYNTAJK-RTBURBONSA-N	503.294	3.285	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)C2=O)o1	409398414	AMWXWWWJXPRXNB-ODLFYWEKSA-N	523.473	3.324	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1	643560672	ZKNDIBKRLYDGTB-UHFFFAOYSA-N	599.750	3.250	0	40	KGAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CCC(=O)N[C@H](Cc3ccccc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)cc1OC	643580479	MRFKRRAIJADHTO-URLMMPGGSA-N	644.769	3.300	0	40	KGAB	
O=C1CC[C@@H](c2nc(CNS(=O)(=O)c3ccc(F)cc3)no2)N1Cc1ccc(OC(F)(F)F)cc1	1775964235	XZLZBZIGNGJODD-KRWDZBQOSA-N	514.457	3.450	0	40	KGAB	biogenic,in-vitro
O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O	3811313	QUNOQBDEVTWCTA-UHFFFAOYSA-N	520.589	3.455	0	40	KGAB	in-man
CO[C@H]1OC[C@H](N(C(C)=O)C(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	4921504	LWUZIYGEVJBMDR-RTAAPDIRSA-N	517.534	3.498	0	40	KGAB	
COC(=O)[C@H](NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@H](C)O	5221971	YFDCTGFDDUMDKJ-QZNVCQCUSA-N	681.787	3.224	0	40	KGAB	
C[C@@H](c1ccccc1)n1c(SCC(=O)N2CCCC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	6298867	IOYPBIBUBNZAHU-FQEVSTJZSA-N	541.699	3.290	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccccc1OC	6631693	DBLZBDIBABUGLN-SFHVURJKSA-N	510.595	3.092	0	40	KGAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)c1C	12473214	CFPDNKWQBIPRRD-XMSQKQJNSA-N	525.606	3.263	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)CCOc2ccc(OCC)cc2)sc(C(=O)N(C)C)c1C	12894121	HFEXFUCEHIDRNW-UHFFFAOYSA-N	506.577	3.285	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	19940643	WVJASQJDOZFCIS-DEOSSOPVSA-N	517.590	3.169	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1Cl	20006413	SLBVOIYSNXHCOM-HXUWFJFHSA-N	502.976	3.283	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2F)S(C)(=O)=O)CC1	22254590	IFTAHKYGTMZUQU-UHFFFAOYSA-N	522.595	3.224	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(c3nc(CN4CCOCC4)nc4sc(C)c(C)c34)CC2)c(C)c1	25286452	SRXKMGSJJNWIFD-UHFFFAOYSA-N	515.705	3.268	0	40	KGAB	
Cc1cccc(CN(CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1	59837674	QUNFTEPGZOGHGG-UHFFFAOYSA-N	550.102	3.406	0	40	KGAB	
CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)O1	72324087	MIJMDMUBCDQQSU-VFRMFGFGSA-N	541.597	3.464	0	40	KGAB	
CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(OC)c3)c(=O)n21	97957858	GEJOEPAMWOJERN-IBYCJETLSA-N	596.658	3.068	0	40	KGAB	
O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1	102968580	MNJWZUDSNVUYPA-UHFFFAOYSA-N	586.530	3.287	0	40	KGAB	
O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)NCc2ccc4c(c2)OCO4)cc1)OCO3)NC[C@@H]1CCCO1	150440631	FABGBJKRPFTZGT-QFIPXVFZSA-N	630.679	3.220	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	222522720	FALXIQOICPATPM-QFIPXVFZSA-N	510.056	3.447	0	40	KGAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)s1)c1ccc(Cl)cc1	222651655	CPTDYZKAWARHJP-HNNXBMFYSA-N	522.008	3.153	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222653274	RKDJIIRVBRTKEX-OAHLLOKOSA-N	516.447	3.240	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	222747363	PRFVUTWDWSHNIO-MHZLTWQESA-N	551.665	3.249	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	222867513	PLPHAGPXVHAXMI-DEOSSOPVSA-N	519.664	3.192	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222918083	QNDQSUNZZWHOFN-NRFANRHFSA-N	524.083	3.489	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223743066	NGCJASJRAMYLRP-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224730633	RGFSAFSIYXPPIA-KRWDZBQOSA-N	550.475	3.316	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224931399	ROMQDKRLNIQVJF-HSZRJFAPSA-N	547.674	3.160	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225114017	AHDHOQHSTWWAFE-QFIPXVFZSA-N	519.664	3.112	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225462254	DSXLDMWJYYOULK-QGZVFWFLSA-N	510.454	3.157	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H]1CC(C)(C)Oc2ccc(C)cc21	225773894	IZTCMFXTLQJNOY-QFIPXVFZSA-N	502.633	3.376	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc(C)c4C)CC3)C2)cc1OC	408588640	DMLPCFZRQRSMAG-NRFANRHFSA-N	501.649	3.070	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1	408622284	VNKISAPVEDAOJW-UHFFFAOYSA-N	555.653	3.480	0	40	KGAB	
NCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CC[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)NC(=O)c2ccccc2OC[C@H]2CCCN2C1=O	643575646	WDULSFHZXFCBQQ-SBLQOOQRSA-N	714.908	3.035	0	40	KGAB	
CC(C)CCN1CCOCCOc2ccc(C(=O)N3CCN(CCO)CC3)cc2Cc2cccc(c2)C1	643579631	FIBWUCNKCISAFJ-UHFFFAOYSA-N	509.691	3.285	0	40	KGAB	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H](O)[C@H](O)C(=O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@H]2C1	1549184255	HXHLXXMORMBTQM-NKHSOOROSA-N	518.691	3.328	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(C)c(-n2c(=O)[nH]c(=O)c3c(N)c(C(=O)c4cc(F)ccc4F)sc32)c1	2624821	ZONPGOVKVJDYLY-UHFFFAOYSA-N	548.593	3.171	0	40	KGAB	
NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)NC1CCCCC1	4277885	JOTMXCUEVYYTHW-ZEQRLZLVSA-N	526.682	3.188	0	40	KGAB	biogenic,in-vitro
COc1ccc(C(OC[C@@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	4543902	MYYFNUIYWITFIV-UODIDJSMSA-N	569.618	3.376	0	40	KGAB	
CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cc(OC)c(OC)c(OC)c3)co2)s1	16047770	JKPFEGGVPKZNLY-UHFFFAOYSA-N	507.546	3.377	0	40	KGAB	
COc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2cc1OC	20084179	MZRCNXATEPGTHR-VWLOTQADSA-N	517.634	3.194	0	40	KGAB	
O=C(NC[C@@H](c1cccs1)N1CCOCC1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	38152785	TWXXVVBHTURDFD-IBGZPJMESA-N	531.622	3.357	0	40	KGAB	
COc1cc2oc(=O)c(CC(=O)N3CCC(C(=O)NCCCC(=O)O)(c4ccccc4)CC3)c(C)c2cc1OC	70706582	RHYDBWMLBZKJKB-UHFFFAOYSA-N	550.608	3.203	0	40	KGAB	biogenic
CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1	98005925	CRWYYVGKXMLLKH-XMMPIXPASA-N	555.676	3.143	0	40	KGAB	
COc1ccc(OCCN2C(=O)C3=C(C2=O)C(C)=C[C@H]([C@H]2CC(=O)N(CCOc4ccc(OC)cc4)C2=O)C3)cc1	100286507	KLTPJRDNUPOVMW-NBGIEHNGSA-N	560.603	3.168	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OS(=O)(=O)c1ccccc1	106762875	NDHRCPWNEHGJHQ-ZHZULCJRSA-N	502.570	3.122	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1	140027373	DFQYKIHSWSEQBA-DEOSSOPVSA-N	550.618	3.477	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222817993	FKCOQGYMHVMYMW-OAQYLSRUSA-N	510.056	3.447	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223531087	WUGASDMJGHHMRE-OAQYLSRUSA-N	503.665	3.227	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1	224202924	JJBPFNLRXHHZHW-UHFFFAOYSA-N	596.525	3.090	0	40	KGAB	
COc1cccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)c1	224360544	KSDIJYUPFHRFCE-UHFFFAOYSA-N	587.720	3.260	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	260705167	LWLVQLVWJKFBLW-XMMPIXPASA-N	503.665	3.356	0	40	KGAB	
CCOC(=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	408686654	NJCOOFDKIWCYPN-IZSMGAQTSA-N	502.523	3.360	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	408768686	JSISCLBMFHBETQ-VVOOWDFBSA-N	571.449	3.495	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)OCC)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408868118	MMBGYUZDNSZXTH-FCKOQQNDSA-N	551.621	3.014	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C[C@H]4CCCO4)c3C)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409207202	TUKDRZLJXPXAFG-LZVNKYNHSA-N	565.692	3.413	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(F)cc2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409386955	OZWVLRMADXDFQC-FCHUYYIVSA-N	511.458	3.317	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3cc[nH]n3)c(=O)cc1[C@@H](NC(C)=O)CC2	604405033	OUNQXRAXCVJTDD-LIRRHRJNSA-N	521.574	3.025	0	40	KGAB	biogenic
C[C@@H]1NC(=O)C[C@@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N(C)C1=O	643566771	YOMXCKBATFWTGH-GVTDLTHXSA-N	644.744	3.146	0	40	KGAB	
CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC1=O	643575474	GGNMFGRIBVXBCP-WKNISULPSA-N	743.877	3.336	0	40	KGAB	
CC(C)C[C@H]1NC(=O)CC[C@@H](C(=O)NCCOc2ccccc2C(C)C)NC(=O)c2ccccc2OCCN(C)C1=O	643579733	CGUWDBKWVBLKED-IZZNHLLZSA-N	580.726	3.266	0	40	KGAB	
COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12	2968607	QRWVIQMJGSVTAH-OAQYLSRUSA-N	571.615	3.461	0	40	KGAB	
Cc1ccccc1-n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccc(C(C)(C)C)cc1	3314142	SMUBHIMVDFSROM-UHFFFAOYSA-N	518.643	3.495	0	40	KGAB	
COc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1	8685314	LABXESQNCMBGTK-OBGWFSINSA-N	540.576	3.140	0	40	KGAB	
CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)C2(C(=O)OC3(CCCC3)OC2=O)[C@H]2c3ccccc3C=NN12	8739274	ACCXFIARLJRVLD-RJGXRXQPSA-N	504.539	3.472	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)cc1	12703788	HAWBFMKJVNXIBQ-WIOPSUGQSA-N	506.607	3.358	0	40	KGAB	
COc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)N2CCOCC2)cc1	13010473	XMPPAXOHEQGMQN-HHHXNRCGSA-N	523.655	3.285	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1	20080459	IMFNOLSUHHGEJP-ZEQKJWHPSA-N	521.666	3.132	0	40	KGAB	
CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(c4ncc(Br)cn4)CC3)c2c1	36360634	YJGUUHVVFWNFOB-LJQANCHMSA-N	501.385	3.263	0	40	KGAB	
CC[C@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(CC(=O)Nc4ccccc4C)c(=O)n3c2c1	45943452	VZSFBUAUCZOSRP-IBGZPJMESA-N	518.618	3.332	0	40	KGAB	
CC(C)[C@@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C	70707786	GNFSXCKJFKXYTD-KVOKEACQSA-N	534.682	3.377	0	40	KGAB	biogenic
Cc1ccc(N2C(=O)/C(=C\c3ccc(C(C)C)cc3)N=C2SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1	97979125	RHFQQYPHOMZWNT-KGENOOAVSA-N	531.638	3.458	0	40	KGAB	
CCOc1ccc(C[C@]2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1	104142605	PBHSUTVOMCBMSY-NPPPIGHJSA-N	554.647	3.174	0	40	KGAB	
COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3ccc(Br)c(Cl)c3)n2C)cc1	106411990	DPUVRSGSEYOEQC-QGZVFWFLSA-N	554.854	3.434	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](SC2=N/C(=C\c3ccccc3)C(=O)N2c2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	107618552	AKCZYLVRRRRJPS-VQEZFPEGSA-N	610.641	3.247	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	138838473	UHYAVUSNKRTTSS-AZUOUTSGSA-N	570.623	3.408	0	40	KGAB	
COc1cccc(N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)S(=O)(=O)c2ccccc2)c1	215974759	SAYGRYOJQXAJPC-UHFFFAOYSA-N	559.666	3.322	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222892728	XRUYKQHRMXJRMS-HNNXBMFYSA-N	519.973	3.331	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H](c2ccccc2)N(Cc2ccc(F)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223468872	DEJOHDBZMYOENX-AREMUKBSSA-N	527.618	3.112	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)s1	223707739	OXFMFAYTFNRKII-UHFFFAOYSA-N	543.048	3.299	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2nnc(SCC(=O)OC)s2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223772936	NYMSVPDCNLHHSW-UHFFFAOYSA-N	582.682	3.053	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1	224281665	WOECIUYDBLMZAN-UHFFFAOYSA-N	571.721	3.478	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224297507	NZFFAYQVLAXUPR-NRFANRHFSA-N	538.066	3.211	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224692710	FUONFYZBHUXYDD-GOSISDBHSA-N	539.496	3.004	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	225358986	MOPHQTVYLSMXJA-PMACEKPBSA-N	519.664	3.192	0	40	KGAB	
COc1cc(CN(C)C(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc(OC)c1OC	226062949	AFIOMQYDSMWRRC-UHFFFAOYSA-N	505.420	3.439	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@H]3[C@H](C2=O)[C@]2(N[C@H]3[C@H](O)c3ccc(Cl)cc3)C(=O)Nc3ccccc32)cc1OC	247940431	WTUMFIBVVMVIOG-UWTOQXADSA-N	562.022	3.054	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260754911	RHTPXDOYZHSBBW-QGZVFWFLSA-N	529.581	3.422	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260878460	BRDLOGKHAKAQOF-PMACEKPBSA-N	519.664	3.110	0	40	KGAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1	408655190	LJITVPLOHTXRIW-OAHLLOKOSA-N	536.368	3.235	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1	408920320	IMJNFEKWTOHLTL-AFHVAHMMSA-N	620.465	3.429	0	40	KGAB	
COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1I	409139709	DMMHKMSNZRAHNG-RUDMXATFSA-N	545.092	3.025	0	40	KGAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)cc1OCCn1ccnc1C	585282149	YJCUOWAFQHLJDP-UIOOFZCWSA-N	502.011	3.309	0	40	KGAB	
CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)NC(=O)c2ccccc2OC[C@@H](CC(C)C)NC1=O	643564453	OVBLBHWBKMUSLV-IKNIIROMSA-N	633.790	3.068	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(F)cc3)C2)ccc1OCCCn1ccnc1C	2037940787	QSKHWVXOZYTTKL-LJAQVGFWSA-N	540.636	3.283	0	40	KGAB	
C[C@@H](CC[C@@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	2061000423	LLZGAVAIPZROOJ-ANVLGZMKSA-N	638.883	3.296	0	40	KGAB	
NS(=O)(=O)c1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=N[C@H](Cc4c[nH]c5ccccc45)C(=O)N23)cc1	2964312	WVYHQFNJBSOEPD-RUZDIDTESA-N	586.699	3.109	0	40	KGAB	
COc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	12485780	YTKBVOLFLZTIHY-BVAGGSTKSA-N	505.571	3.083	0	40	KGAB	
CCOC(=O)c1sc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1C	13145536	GTFJUQVQEGFKRR-UHFFFAOYSA-N	521.661	3.497	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1OC	13685140	KMDWXUGOYAUSJT-UHFFFAOYSA-N	525.627	3.244	0	40	KGAB	
C[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCCCC3)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	15913174	TXVMJEBOILTCGG-GOSISDBHSA-N	526.611	3.489	0	40	KGAB	
COc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O	19941008	KRCDSPHMTDJZAP-UHFFFAOYSA-N	512.632	3.085	0	40	KGAB	
COc1ccccc1NC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)Nc2ccccc2OC)[C@@H]1c1cn(C)nc1C	36011668	FQWCBUUYKRAPEV-YKKMPQLRSA-N	520.586	3.063	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(Cc3ccccc3)C4)cc2)C[C@@H](C)O1	97963482	BZCJKXSMWICACX-KDURUIRLSA-N	568.721	3.456	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	97966458	FOGKGPKEPRWJKI-JAYSWQADSA-N	566.632	3.140	0	40	KGAB	
Cc1ccc(NC(=O)COc2ccc(N(C)C(=O)c3cccs3)cc2)cc1S(=O)(=O)N1CCOCC1	102928599	UHXCSQIDPJCELI-UHFFFAOYSA-N	529.640	3.372	0	40	KGAB	
Cc1ccc(CSCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	103550440	MOKISORSCGOMHB-SANMLTNESA-N	573.762	3.108	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1	217503990	DARWWBXHWMVULB-IWPHNCQDSA-N	562.667	3.012	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222865673	ZEBYODPWBMJXFP-HSZRJFAPSA-N	503.665	3.410	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC)c2ccccc2)cc1	222894846	ZPRPVGACXRMRSM-QFIPXVFZSA-N	523.655	3.486	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](C)C(=O)NCc2ccc(C)cc2)cc1	222932820	ZQDYHPSXTJYWTI-DEOSSOPVSA-N	595.718	3.137	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223122608	RFEMFNXWABNETB-RUZDIDTESA-N	533.650	3.388	0	40	KGAB	
Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)s1	223620023	HTRISJGJBGDHMB-UHFFFAOYSA-N	521.646	3.074	0	40	KGAB	
Cc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	223806225	SYIPYQGLUPJZDV-HXUWFJFHSA-N	511.644	3.396	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223961420	DQXWOFYLUQQTFA-HSZRJFAPSA-N	549.690	3.202	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224391557	XNBMKVNVVOUXSW-QHCPKHFHSA-N	547.649	3.229	0	40	KGAB	
COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1	224948432	SUVUAQBIGSJLTC-NRFANRHFSA-N	515.676	3.490	0	40	KGAB	
CC1(C)CC2(CCN(CC(=O)N3CC(=O)Nc4ccccc43)CC2)CN1S(=O)(=O)Cc1ccccc1	257230274	GBNKWTIQTOTLOW-UHFFFAOYSA-N	510.660	3.068	0	40	KGAB	
Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCN(C)CC2)C1	257253728	KAAOYBPYCXICEJ-SANMLTNESA-N	503.640	3.148	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCO2	260884711	JKVQJPFMTCVDSB-HXUWFJFHSA-N	517.648	3.069	0	40	KGAB	
COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2=O)c1	408657839	PLKPEXCWUZXZQK-IBGZPJMESA-N	533.537	3.171	0	40	KGAB	
COC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC	409070792	MBLKMVJBRIFIBP-LZYBPNLTSA-N	540.285	3.084	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@H]1c1cc(OCC)c(OC)cc1Br	409152341	AWOUWQPHOXQHHE-QAYABBAVSA-N	730.634	3.214	0	40	KGAB	
COC(=O)COc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c1Cl	409398587	DVVXEXFBEXEPKH-SDQBBNPISA-N	557.737	3.135	0	40	KGAB	
COc1cc(CN(CCCO)C[C@H](O)Cn2c(C)c(C)c3ccccc32)ccc1OCCN1CCOCC1	585273545	QKPTWGDHEDOOSZ-SANMLTNESA-N	525.690	3.223	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1cccn1	585280524	PCHORPLHKHUUNZ-GDLZYMKVSA-N	522.646	3.143	0	40	KGAB	
CCc1nccn1CCOc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)c(F)c3)C2)cc1OC	585281508	KQFZLTPASOEWSS-HHHXNRCGSA-N	517.573	3.454	0	40	KGAB	
CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCc2cnc([C@H]3CCCN3S(C)(=O)=O)cn2)Cc2ccccc21	643561343	GGGOQGWUBAEQKM-GDLZYMKVSA-N	584.787	3.249	0	40	KGAB	
O=C(CCc1c[nH]c2ccccc12)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643579135	UPOSSNFNSUYYFX-URLMMPGGSA-N	562.711	3.446	0	40	KGAB	
O=C(CN1CCCCCOc2ccccc2N(CC(=O)N2CCCC2)c2cncc(c2)C1=O)N1CCCC1	643584521	CFLCOINIBPCDDW-UHFFFAOYSA-N	519.646	3.469	0	40	KGAB	
O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(OCc2ccccc2)n1)N1CCc2nn[nH]c2C1	1848349777	DCOGYKCQGQCNDU-UHFFFAOYSA-N	547.623	3.201	0	40	KGAB	
CCCCN(C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	2621133	QLQZXRXUNALVGA-UHFFFAOYSA-N	561.664	3.439	0	40	KGAB	
O=C1N[C@]2(CCOc3ccccc32)C(=O)N1Cc1ccc(CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)cc1	2630990	RETVSAMVIOVYIY-RNPORBBMSA-N	538.560	3.146	0	40	KGAB	
COc1ccc(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1OC	10540482	KESMWRJPXCZXQF-UHFFFAOYSA-N	503.665	3.446	0	40	KGAB	
COc1cc(OC)cc([C@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	13029145	WHMDQVICVMLQFU-UQBPGWFLSA-N	509.607	3.112	0	40	KGAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCc3ccccc3C2)cc1	20080815	ZXNCMJQDYYTRPP-MHZLTWQESA-N	522.565	3.448	0	40	KGAB	
COc1ccc(N2C(=O)/C(=C/NNS(=O)(=O)c3cc(C)ccc3C)c3ccccc3C2=O)cc1OC	38146206	SKFOVNFLUGXEKS-RCCKNPSSSA-N	507.568	3.332	0	40	KGAB	
COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	100336786	QBDCJPURHRTVSY-KCWPFWIISA-N	545.571	3.427	0	40	KGAB	
CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)S(C)(=O)=O)cc1	216131224	XXJBTUBXIGRGMS-SFHVURJKSA-N	547.659	3.086	0	40	KGAB	
CC(C)OCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222780359	JQXUGNBNFKSLMS-JOCHJYFZSA-N	596.146	3.088	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222834464	BDKQGKIXZRXTLB-XMMPIXPASA-N	532.707	3.257	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223399726	JMGMCWYVOLJUFQ-RUZDIDTESA-N	567.664	3.215	0	40	KGAB	
CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccncc1)c1ccccc1)S(C)(=O)=O	223402038	MTRUBDYPOMCQBO-XMMPIXPASA-N	515.035	3.013	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225146241	VJELZMBSIPITPT-QZTJIDSGSA-N	540.082	3.455	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225366055	KMELNZRBCDISDI-IAGOWNOFSA-N	511.591	3.071	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225375816	MFKHLFPDCJIFIF-JOCHJYFZSA-N	601.507	3.399	0	40	KGAB	
Cc1nc(CC(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)CC2)cs1	257337265	YSBDKTQPIZQUFE-UHFFFAOYSA-N	505.084	3.499	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	260858129	KKBFKDSHAYFYHF-JOCHJYFZSA-N	523.655	3.486	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1	260884893	JXUAHQMEPXMKCX-JOCHJYFZSA-N	502.681	3.106	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1	408656714	OCBNQQSIIOADPF-NSHDSACASA-N	514.749	3.331	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1	408656759	OGSLLOIBYSSJLK-GFCCVEGCSA-N	514.749	3.331	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408769012	KYAWVBDOBUJYFS-YVLHRROSSA-N	589.464	3.292	0	40	KGAB	
COc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	409029035	UKKXAZJOQVAHGR-UHFFFAOYSA-N	567.664	3.281	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	409143136	NGOLQVSQMCECRM-AYWGPLOBSA-N	612.502	3.315	0	40	KGAB	
O=C(c1cnccn1)N1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ncccn3)CC2)C1	643574155	FYFQRNNSOVNLBV-UHFFFAOYSA-N	500.603	3.437	0	40	KGAB	
O=C1CN(Cc2ccc(F)cc2)Cc2ccccc2OCC=C[C@H]2CN1CC[C@H]2CC(=O)N1CC[C@@H](O)C1	958317830	QTWIPACFFYKREC-NLJOTIRTSA-N	521.633	3.225	0	40	KGAB	
C[C@H](C[C@](C)(C[C@H](C[C@](C)(C[C@@H](CC(C)(C)C(=O)OCCN(C)C)N1CCCC1=O)C(=O)OCCN(C)C)N1CCCC1=O)C(=O)OCCN(C)C)N1CCCC1=O	1569995724	HEJRQENIRACPSZ-QXJQEWTRSA-N	821.114	3.283	0	40	KGAB	
O=C(CN1N=N[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]21)Nc1ccc(Br)cc1	2787069	GSNKBBNTKMHZDV-HZPDHXFCSA-N	507.142	3.144	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	3217653	OOPVNGKMZGTIRM-UHFFFAOYSA-N	515.617	3.013	0	40	KGAB	
CC[C@@H](C(=O)NCCC(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccccc1F	6631844	CVTRVUPKJIWEKS-FQEVSTJZSA-N	512.586	3.471	0	40	KGAB	
Cc1ccc(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)cc1S(=O)(=O)N1CCOCC1	12582231	STKQDFBIBQYUQI-UHFFFAOYSA-N	504.580	3.149	0	40	KGAB	
COc1ccc([C@H](CNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)N2CCCC2)cc1	13005174	PAIIHBQTFHVKNR-NRFANRHFSA-N	510.454	3.079	0	40	KGAB	
C[C@H]1Cc2cc(C(=O)CN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)ccc2N1S(C)(=O)=O	14183089	OMWTVONUXDYGDP-SFHVURJKSA-N	503.580	3.076	0	40	KGAB	
C[C@@H]1CCc2c(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)csc2C1	16043886	GWMRWIHDTZQSGN-CQSZACIVSA-N	513.037	3.343	0	40	KGAB	
O=S(=O)(c1ccccc1)N1CCN(C[C@H](O)COc2ccc3cc(Br)ccc3c2)CC1	19832024	HCRWKKPJYKFKIR-NRFANRHFSA-N	505.434	3.349	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2cc(Cl)ccc2C)CC1	19972828	FZVLHTZLGFJVCP-XMMPIXPASA-N	508.026	3.343	0	40	KGAB	
COC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	20220617	COSRKJVIQDTWIL-UHFFFAOYSA-N	517.604	3.286	0	40	KGAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)c(=O)[nH]c1=O	38140469	VDJWHWJQNCPQRO-UHFFFAOYSA-N	541.674	3.437	0	40	KGAB	
CCCn1cc(C(=O)N2CCCCCC2)c(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)n1	67337036	SYHVESNQPAATAB-UHFFFAOYSA-N	503.669	3.219	0	40	KGAB	
CCOC(=O)c1c(NC(=S)N2CCN(c3ncc4c(=O)c(C(=O)O)cn(CC)c4n3)CC2)sc2c1CC[C@H](C)C2	98008261	SZBLOQNJSXUQMF-HNNXBMFYSA-N	584.724	3.392	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1OC	100309485	MVOJZSXWSUNDKX-QFIPXVFZSA-N	541.605	3.427	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)cc2)n1	216268862	FNMLZKORIZOPNF-UHFFFAOYSA-N	529.644	3.321	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222635336	PBUAZURTICMDTQ-QHCPKHFHSA-N	584.492	3.370	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3C[C@@H](C(=O)OC)Oc4ccccc43)cc2)cc1	222704992	YRUIMCVCGHHGGN-DEOSSOPVSA-N	526.567	3.232	0	40	KGAB	
C[C@H](C(=O)NCc1ccncc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222784985	BCWSTAIMZCMCNS-HXUWFJFHSA-N	529.062	3.230	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223053453	RAIKCVNSGSYYKB-HNNXBMFYSA-N	560.898	3.431	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCCCO)Cc1ccccc1	223083395	SAABGMFFVFUPOR-MHZLTWQESA-N	572.127	3.240	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223174001	FGUXGVCVNDPVDG-DLBZAZTESA-N	568.490	3.276	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223424811	NCSCUCLBCXSBPY-VWLOTQADSA-N	571.671	3.385	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223815223	RHPBSBWLMJWENU-HSZRJFAPSA-N	549.665	3.477	0	40	KGAB	
CCOc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1	224836367	JYBSKUUOUWKNDB-UHFFFAOYSA-N	538.047	3.459	0	40	KGAB	
COc1ccc(OCCNC(=O)CCCN(c2cc(OC)c(Cl)cc2OC)S(C)(=O)=O)cc1	224917104	JVUQBTYBXNLYPZ-UHFFFAOYSA-N	501.001	3.107	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225153721	PQRKBKXEXORYAG-ZWKOTPCHSA-N	538.066	3.209	0	40	KGAB	
CC(C)CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3cccs3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccccc1	227140444	YBKMKZAFLQQONP-MHWZKTQWSA-N	507.656	3.268	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1	408549663	WLLPPCFTLKXQEJ-VCHYOVAHSA-N	593.374	3.082	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	408626698	VXEGYPZQASXEJI-CQSZACIVSA-N	505.946	3.383	0	40	KGAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc(C)cc1	409317798	VUTOLONUVXHCAB-UHFFFAOYSA-N	541.626	3.222	0	40	KGAB	
CN(Cc1ccccc1N1CCOCC1)C(=O)CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1	643558785	QYCLXVKPPKINKT-UHFFFAOYSA-N	548.728	3.485	0	40	KGAB	
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	1570001161	UKAPPWZUNXAAMF-PQJRLLKJSA-N	692.843	3.017	0	40	KGAB	
COc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	637548	BCXZCVAXMXFRCE-UHFFFAOYSA-N	543.617	3.396	0	40	KGAB	
COc1ccc(CNC(=O)COC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1OC	3379646	SQXGJZLXWGHMNZ-UHFFFAOYSA-N	502.520	3.117	0	40	KGAB	
CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCN(C(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)CC)CCOCC1	4018388	KZVALMGQIWHNES-DCSZGZOJSA-N	752.997	3.110	0	40	KGAB	
CCC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6500948	KVLVAIHZZBMJTC-NRFANRHFSA-N	508.623	3.470	0	40	KGAB	
CCC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6501275	KVLVAIHZZBMJTC-OAQYLSRUSA-N	508.623	3.470	0	40	KGAB	
COc1ccc(C)c2sc(N3CCN(C(=O)[C@H]4CCCN4S(=O)(=O)c4cccs4)CC3)nc12	10187117	FHBGAWXSXODUFI-MRXNPFEDSA-N	506.675	3.177	0	40	KGAB	
COc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	12485774	YTKBVOLFLZTIHY-ZEQKJWHPSA-N	505.571	3.083	0	40	KGAB	
Cc1c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C(=O)O)cc3)c2)c(=O)n(-c2ccccc2)n1C	12694072	DDUSSNQCKUCGME-UHFFFAOYSA-N	506.540	3.236	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(C)c(F)c2)C(C)C)c1	13148118	FUXXABNVVSADGO-QHCPKHFHSA-N	521.611	3.101	0	40	KGAB	
CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(CCCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O	13500091	OVRNLADIDDDIRU-IZZNHLLZSA-N	537.709	3.376	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)c1	19856309	UPHVJGGJIJKGFW-UHFFFAOYSA-N	512.540	3.102	0	40	KGAB	
COc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2c1	20080239	LDDKMQRXIFTOIF-HOFKKMOUSA-N	529.645	3.231	0	40	KGAB	
COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(=O)N32)c1	70706273	BBZARHAQLAEKQD-YRLRHBCXSA-N	595.612	3.108	0	40	KGAB	biogenic
CCOC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC	106757914	SERFAHHMDQYYEF-BOPFTXTBSA-N	541.420	3.448	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	222640323	VXUPZHGPKIWEGZ-JOCHJYFZSA-N	535.638	3.085	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223111918	PJRZQSCPYNPRGN-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
COC(=O)c1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCCN1CCOCC1	223208141	FRYGBNWVSGZLBQ-DQEYMECFSA-N	505.644	3.354	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223705321	WAOOFXXNMDCNCY-HSZRJFAPSA-N	520.671	3.203	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	223809848	KVPMQYDWEVYASL-FQEVSTJZSA-N	501.649	3.246	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224033790	OFHCTBDHRFUCLX-NRFANRHFSA-N	567.664	3.215	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224301118	IVBPGKINVYPKCH-LJQANCHMSA-N	535.638	3.290	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224373046	YIQHLUVSUMQZCZ-FQEVSTJZSA-N	575.444	3.140	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(N4CCOCC4)cc3)Oc3cc(C)ccc32)cc1	225006410	AJLMENBXXKRUPN-SANMLTNESA-N	523.611	3.435	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225184137	WOVLYMZIIZZBHI-ZWKOTPCHSA-N	540.082	3.455	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225592703	ZGTQIJNLYMNVTG-LJQANCHMSA-N	535.638	3.085	0	40	KGAB	
Cc1cc(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)c(C)cc1Br	408681351	JASKPPHCMXUXPL-CJBVTVNNSA-N	503.393	3.379	0	40	KGAB	
CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n21	409011506	FVEBSSJLAFMFPV-OWXSRONMSA-N	552.649	3.149	0	40	KGAB	
CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(OCC)c(OCC(=O)OC)cc2Br)C1=O	409020796	TYXCAYRRHRFJTP-AXLKIAQESA-N	516.366	3.388	0	40	KGAB	
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)cc1OC	409043041	ZBPOILXBUJTZGE-GVEDRGFISA-N	747.617	3.462	0	40	KGAB	
CS(=O)(=O)N1CCC[C@@H]1c1cnc(CCC(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)cn1	643559629	UWEFQWHUTMFUSO-HHHXNRCGSA-N	597.782	3.426	0	40	KGAB	
C[C@@H]1COc2ccccc2C(=O)NCCCCC2(CCN(C(=O)c3ccc(Cn4ccnc4)o3)CC2)C(=O)N1	643560996	UMAUOTZEVRKYIC-OAQYLSRUSA-N	533.629	3.244	0	40	KGAB	
OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O	1772572758	CSGJIUAIYDKFPC-DABHTEOTSA-N	522.332	3.442	0	40	KGAB	
O=c1c2ccccc2nnn1CSc1nc2ccccc2nc1SCn1nnc2ccccc2c1=O	3176120	CCIWWEXKWBNAJL-UHFFFAOYSA-N	512.580	3.339	0	40	KGAB	
CCN(CC)CCCNC(=S)N(CCCN1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O	6193056	PPIZCZXYXWYTAU-UHFFFAOYSA-N	501.741	3.276	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)CC1	10007606	VUFGMBRJWUPEGK-UHFFFAOYSA-N	514.431	3.485	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(C)cc2)c(OC)c1	12477180	JGXRHXAGYLLBRP-NRFANRHFSA-N	525.631	3.453	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)o2)cc1	12482277	VXBZYEVBYPOWGC-CUNXSJBXSA-N	517.586	3.407	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(N[C@@H](C(=O)NC[C@@H]2CCCO2)c2cc(OC)c(OC)c(OC)c2)cc1	13028268	UGHBOJOPCSCHIG-GBXCKJPGSA-N	535.663	3.191	0	40	KGAB	
CCOC(=O)CN(C(=O)c1ccc(CN2CCOCC2)o1)[C@H](C(=O)NC1CCCCC1)c1cccs1	19825911	HJPDZSZCLZFZCO-DEOSSOPVSA-N	517.648	3.369	0	40	KGAB	
O=C(Cn1c(=O)n(CCCCC(=O)NC2CCCC2)c(=O)c2ccccc21)NCCCc1ccccc1	45898944	YMJSXDPERTXGIX-UHFFFAOYSA-N	504.631	3.141	0	40	KGAB	
COc1ccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1Cl	67338195	BTFVFOIVZVGWPC-UHFFFAOYSA-N	518.039	3.462	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	100306437	CNNNCIGHRRNOFT-QTQKINJDSA-N	526.570	3.370	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@@H](C)C(=O)NCC(C)C)cc1	222962986	KFIIHGJNJXPJMW-FQEVSTJZSA-N	515.676	3.258	0	40	KGAB	
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3nc(-c4cccc(Br)c4)no3)s2)c1	223297363	BXXAPTHFHFOJBJ-UHFFFAOYSA-N	535.405	3.390	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223812285	XHQLKPBQAXIKIA-QFIPXVFZSA-N	537.654	3.333	0	40	KGAB	
COc1ccc(OCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)cc1	223926526	RCXXFWIEMLOLKS-UHFFFAOYSA-N	500.573	3.346	0	40	KGAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1	224573719	NWLOTISAORUCOO-SANMLTNESA-N	542.057	3.445	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224760259	QOGDCAZIOWHZNV-HSZRJFAPSA-N	506.644	3.018	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224927872	YKALPYDWVQZRQC-RUZDIDTESA-N	531.675	3.243	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225249731	PRSOHIUMRNBECT-KRWDZBQOSA-N	568.490	3.277	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225263776	ZLBYEMMINHOTIR-HSZRJFAPSA-N	507.628	3.324	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	225492917	STCFNDSLICAKEX-GOSISDBHSA-N	524.481	3.467	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	261048385	ZPIGOLMXXZDPPE-QGZVFWFLSA-N	510.056	3.447	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1	408679673	JRGNMCSCYRMTHT-NRFANRHFSA-N	520.051	3.429	0	40	KGAB	
COc1cccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1	408681850	JOYPVUMTCUIHDC-HSXQVLTLSA-N	510.546	3.458	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)C2)cc1	408714973	ZTLHAGBBFFDIDB-HXUWFJFHSA-N	535.688	3.299	0	40	KGAB	
CCOC(=O)COc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	409038441	OYKLHPKUZYJHPR-ZBXXMNEPSA-N	541.025	3.394	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409170032	SOPLHDLESDCICK-MRCZTLKWSA-N	514.506	3.128	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)C[C@H](c1ccc(O)c(OC)c1)c1oc(C)cc(=O)c1O)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	604405996	WPBKMWSCHJUZTK-ICNWFVKUSA-N	605.688	3.229	0	40	KGAB	biogenic
Cc1nc2ccccc2n1CC(=O)N1CCC2(CCCCNC(=O)c3ccccc3OCCN(C)C2=O)CC1	2037884788	BFCRVCPWKYUZFJ-UHFFFAOYSA-N	531.657	3.405	0	40	KGAB	
Cc1ccc(-c2nnc(CSc3nnc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)n3C)o2)cc1	922324	GAJAJHBOIVPTKW-UHFFFAOYSA-N	512.617	3.154	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	1005322	CAVQXNXHTUXJKW-VOZFUJEASA-N	525.627	3.255	0	40	KGAB	
CCOC(=O)c1c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)sc2c1CCCC2	1089449	UFNQWQKCTSKZJT-UHFFFAOYSA-N	508.618	3.085	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)S(=O)(=O)c1ccccc1Br)OCCO3	1222177	JYWQUWTZXDEBHI-QGZVFWFLSA-N	535.416	3.432	0	40	KGAB	
O=C(CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1	1333370	PZUHSBRRLITIBX-UHFFFAOYSA-N	571.677	3.420	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1Cl	2278554	GDFLMUYHFTXZCP-SADKCHQCSA-N	507.999	3.188	0	40	KGAB	
Cc1c(NS(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)c2)c(=O)n(-c2ccccc2)n1C	6144331	DHOZVEFQLNOEBP-SFHVURJKSA-N	578.603	3.198	0	40	KGAB	
COc1ccc(CCNC(=S)N(CCCN2CCOCC2)Cc2cc3cccc(C)c3[nH]c2=O)cc1OC	6443350	HPDYCOUNFNXXEJ-UHFFFAOYSA-N	538.714	3.495	0	40	KGAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1	6904118	XICQSWNVALIQBJ-RLWLMLJZSA-N	547.637	3.345	0	40	KGAB	
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1OC	8680713	WISWFWIFIBGDOX-NRFANRHFSA-N	502.999	3.217	0	40	KGAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2ccc(OC)cc2)CC1	12521705	HEJINNFHCYZTEJ-UHFFFAOYSA-N	500.665	3.193	0	40	KGAB	
Cc1ccc(C)c(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC(C)(C)C)c1	19941159	PHWBVFFETOFDOU-YJDVNGEMSA-N	515.632	3.056	0	40	KGAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)c1	20043031	RHXRBWZDZXKHCP-HSZRJFAPSA-N	515.613	3.270	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1	22428860	NXWVMGONJBJKNX-UHFFFAOYSA-N	500.573	3.233	0	40	KGAB	
Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@H](Cc4ccc(O)cc4)C(=O)NCCCC(=O)O)c(C)c3cc12	70706516	VLDSZQATVSWODG-HSZRJFAPSA-N	534.565	3.421	0	40	KGAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	100189742	XSIOUKRUNKSURP-PLQXQRLBSA-N	536.606	3.324	0	40	KGAB	
CCc1cc2c(=O)n(CC)c(SCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)nc2s1	103122810	PDAULUXWQRRJNS-UHFFFAOYSA-N	557.119	3.445	0	40	KGAB	
COc1ccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1	113634573	DOWARLIEVTULHZ-UHFFFAOYSA-N	557.694	3.040	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222931244	VNWPZXQRUJDHAD-SFHVURJKSA-N	538.066	3.211	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222944862	PKJRDWCCRXXNML-XMMPIXPASA-N	539.654	3.453	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	222954716	BZEOCGCELPQYLH-AWEZNQCLSA-N	504.411	3.452	0	40	KGAB	
CC(C)OCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223402405	RYODAXWRAXIOGP-DEOSSOPVSA-N	524.083	3.233	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223960603	UHCQVBFXYXJWRF-XMMPIXPASA-N	519.664	3.194	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	224686594	ZEQKOFXLKAKHTK-SFHVURJKSA-N	554.507	3.474	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	225399822	UFQUKFXWCVFOPK-DEOSSOPVSA-N	503.665	3.412	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225479367	HJVPQPKPYKJQKA-WMZHIEFXSA-N	506.644	3.161	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225606305	STXQZPWMPADTIS-INIZCTEOSA-N	558.484	3.473	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)Cc1ccccc1	226045940	UZLLPLHHQGMFLD-UHFFFAOYSA-N	545.683	3.392	0	40	KGAB	
CCCCCn1c(COc2cccc(C)c2)nnc1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	248253453	JWCGRMXRLGISSZ-NWWWPDLMSA-N	620.725	3.104	0	40	KGAB	
O=S(=O)(c1ccc(F)cc1)N1CCC(c2ncc3c(n2)CCN(S(=O)(=O)c2ccc(F)cc2)C3)CC1	257295727	QZPRQFIKEZSGNU-UHFFFAOYSA-N	534.610	3.070	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	260946123	JIBZGSHUNAIMPM-MSOLQXFVSA-N	540.082	3.455	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1	408583938	KSBIZHNBPFABMX-QHCPKHFHSA-N	510.568	3.097	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)c1	408693284	MLVDCLPCVWSBBG-UHFFFAOYSA-N	504.561	3.085	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(I)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408821911	AHNVFCIXZVEUPK-SRKIZSPNSA-N	560.413	3.417	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1	408831059	UWGJXGOSIVSKTA-GMPUOFRTSA-N	536.606	3.051	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1	409136593	XRDFIKRHDHVADH-UDWIEESQSA-N	655.442	3.352	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(I)c1OCc1cccc(C(=O)O)c1	409149137	XXWMIMDCIKJLED-UDWIEESQSA-N	638.436	3.472	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1ccnc1	585273067	QOJREPQFSOUREB-LJAQVGFWSA-N	522.646	3.143	0	40	KGAB	
O=C(c1ccc2ccccc2n1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578372	AVJFCKIITNATKL-WUFINQPMSA-N	546.668	3.193	0	40	KGAB	
Cc1cc(C(=O)N2CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(=O)c3ccccc3F)CC2)ccn1	643913272	OKGWADQXOCDXSR-JCYYIGJDSA-N	559.679	3.077	0	40	KGAB	
COC(=O)c1ccc2c(=O)n(NC(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)c(SCC=C(C)C)nc2c1	1889264320	IXQJOZYZSCNCJY-FQEVSTJZSA-N	520.611	3.360	0	40	KGAB	
CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](Sc2nc3ccc(Br)cc3c(=O)n2-c2ccccc2)[C@@H]1OC(C)=O	8397455	QSVOKUCLXSSKDP-GBAAUQCPSA-N	591.436	3.392	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H]3c4ccccc4C(=O)N23)cc1	8791609	HDXGXPZKHKFKEG-VRKGNZAUSA-N	508.578	3.468	0	40	KGAB	biogenic
COc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	12485761	YTKBVOLFLZTIHY-JYFHCDHNSA-N	505.571	3.083	0	40	KGAB	
O=C(O[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1)c1cccnc1Cl	12659906	NEQUCJICLSTUOI-OAQYLSRUSA-N	515.975	3.293	0	40	KGAB	
Cc1c(CC(=O)N2CCC(C(=O)NCCCC(=O)O)CC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4	13576656	HUFCODDLEFVWCC-UHFFFAOYSA-N	508.571	3.489	0	40	KGAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccccc2F)CC1	20081046	CVKPWNRIFBTDIR-XMMPIXPASA-N	519.581	3.439	0	40	KGAB	
CC(C)c1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)cc1	20457580	HWEHXFWXETYMLP-UHFFFAOYSA-N	502.618	3.411	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCC(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	96222018	DYKSDCABMLTVBX-KKSFZXQISA-N	511.619	3.436	0	40	KGAB	biogenic
Cc1c2c(=O)n(-c3nc4ccccc4s3)n(CC(=O)Nc3ccc(Cl)cc3)c2cc(=O)n1N1CCOCC1	101378139	NFJWXMKQCOHECE-UHFFFAOYSA-N	551.028	3.132	0	40	KGAB	
O=C(CCn1c(SCC(=O)NC2CCCCC2)nc2cc3c(cc2c1=O)OCO3)NCc1ccc2c(c1)OCO2	102755403	JYEGHNCNBVGLLL-UHFFFAOYSA-N	566.636	3.101	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)OCC(=O)c1ccccc1	102805816	FLGUSIZTJGBZSZ-YHZZZHQLSA-N	624.735	3.035	0	40	KGAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)N[C@@H]1CCCc2ccccc21	103057679	LWTHHHUWVVXBQV-RUZDIDTESA-N	541.670	3.048	0	40	KGAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)NCc1ccccc1Cl	103101293	FVWJZWSOGNLSEU-UHFFFAOYSA-N	542.057	3.320	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	106355107	LXWLGBCIJXEWJI-GGARDQMFSA-N	596.658	3.066	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)Cc2ccccc2)c1	108567984	BQJIXRZCJZSZIU-UHFFFAOYSA-N	539.654	3.252	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	222560857	CQYKJUAACJJZAP-DEOSSOPVSA-N	515.582	3.117	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222900240	ZLAGZEJCCDLGDN-FQEVSTJZSA-N	527.618	3.235	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](C)C(=O)NCc2ccccc2Cl)cc1	222932969	LAAMUTVILTZZCI-QFIPXVFZSA-N	616.136	3.482	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223656489	WMNWNZGRBWFBFI-HSZRJFAPSA-N	518.680	3.030	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223684864	OARBULCSFGMJKL-QHCPKHFHSA-N	531.675	3.256	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223923428	KHPPMFGQOFZBST-QGZVFWFLSA-N	557.486	3.145	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223937798	JAGNAJLCVJILDR-OAHLLOKOSA-N	546.473	3.330	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223949108	ZDVDTIUGKUIQQY-KRWDZBQOSA-N	570.506	3.176	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224186375	LNNMYWKOCHPRAK-NRFANRHFSA-N	503.665	3.349	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1	224305576	LSEVFSQWZGDAMX-UHFFFAOYSA-N	529.640	3.081	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1OC	224951303	JGIGUSVJDRKQJH-IBGZPJMESA-N	555.653	3.478	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	225186958	RLISDFQIYFHREM-FQEVSTJZSA-N	525.627	3.062	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	225360425	BNSZUALEAHCGTD-LEWJYISDSA-N	503.665	3.410	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1	229665653	OZCUZGJVAUMYMN-PVKQIQIRSA-N	517.604	3.222	0	40	KGAB	
COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CCN(Cc5ccc(C(F)(F)F)cc5)C[C@H]4C(=O)NC[C@H]2O3)nn1	253401939	NTLXGYNEUTVBKT-DXLYGPJMSA-N	642.679	3.458	0	40	KGAB	
Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCc1ccc(CN3CCOCC3)cc1)O2	260886073	DDHWUQYFDHKJQS-HHHXNRCGSA-N	521.639	3.100	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260894128	DDXYTEISYLSNFX-AVRDEDQJSA-N	537.654	3.331	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260931805	WPFRMWKEBLVUIN-OAQYLSRUSA-N	503.665	3.268	0	40	KGAB	
CC(=O)Nc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)cc1	408537620	WJHPUEWZJSFWQY-UHFFFAOYSA-N	501.012	3.442	0	40	KGAB	
CCOc1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408622649	QFGKUMQZGLKZLH-UHFFFAOYSA-N	525.583	3.283	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1	408701705	DFFSYJFVTVWUJT-UHFFFAOYSA-N	545.639	3.078	0	40	KGAB	
O=C(CN1C(=O)N/C(=C\c2ccc(O)c(I)c2)C1=O)Nc1ccc(Br)cc1	408962045	FZGSRBMRWWEDOB-ZSOIEALJSA-N	542.127	3.291	0	40	KGAB	
COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccc(OC)cc2)cc1	409062467	VGPJEYMDARRLQQ-WAUWHALJSA-O	509.380	3.482	0	40	KGAB	
CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)[C@H]3CN(c4cccnc4)CCN3)CC2)C1=O	643560972	QZWZBXYXJHOVDR-AREMUKBSSA-N	519.690	3.123	0	40	KGAB	
COc1cccc(CCCNC(=O)[C@@H]2CC(=O)NC3(CCCCC3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)c1	643576646	ZDIDEHQQGOONHA-LQJZCPKCSA-N	711.860	3.378	0	40	KGAB	
COc1cc2c(=O)c(-c3ccc(O[C@H](C)C(=O)O[C@H](C)C(=O)O)cc3)coc2cc1O[C@@H](C)C(=O)O[C@@H](C)C(=O)O	2060997146	DPXGGKCMTKILHF-QXSJWSMHSA-N	572.519	3.036	0	40	KGAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(Cl)cc3)c2=O)=C(C(=O)OCC)[C@H]1c1ccc(Cl)cc1	2197097	IPOZMEPMBZGRFY-LJLZWOEMSA-N	545.444	3.247	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)CC(=O)Nc2ccc(F)cc2)cc1	3366819	HDDAFZOQLOXNFH-UHFFFAOYSA-N	516.526	3.191	0	40	KGAB	
CCOCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	6195342	JJLGTNODYBJZKH-UHFFFAOYSA-N	511.600	3.331	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N	6462196	WBTCUMNLSZRMAJ-SFHVURJKSA-N	501.634	3.280	0	40	KGAB	
Cc1ccc([C@@H](C(=O)NCCC(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)o1	12479983	AVRGRYDFQXSJHK-QPPBQGQZSA-N	512.586	3.292	0	40	KGAB	
CCCn1nc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(OC)c(OC)c3)C2=O)c2ccccc2c1=O	12540091	RHYSAHCAVHDLDH-QNGOZBTKSA-N	522.583	3.290	0	40	KGAB	
Cc1cc(C(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C2CC2)c(C)n1C[C@H]1CCCO1	13163473	YBEYHQQUUJSGRG-NGOKVRLYSA-N	505.571	3.151	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1	20109018	XBDQSGZHXGMJPQ-UHFFFAOYSA-N	509.631	3.497	0	40	KGAB	
COC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	20150755	DPARYAMXKANGKR-HXFQDRMMSA-N	502.498	3.116	0	40	KGAB	
COc1ccc(CN(C)C(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1OC	20485365	WTIBFJDUEIKBAJ-UHFFFAOYSA-N	523.655	3.483	0	40	KGAB	
COc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c1OC	32964163	SEYHCQONKJSYPT-UHFFFAOYSA-N	509.628	3.487	0	40	KGAB	
Cc1ccc2nsnc2c1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1	33353713	FQWRYCCLWBLUPE-UHFFFAOYSA-N	542.046	3.179	0	40	KGAB	
CCCCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/C(=O)N(c2ccccc2)C(=S)N1C	36008726	AHMXTSISUCYLER-SRPFLQSCSA-N	508.694	3.389	0	40	KGAB	
CCCCCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccccc3)c2=O)cc1	45899689	QPGHJWPOMSKKJQ-UHFFFAOYSA-N	512.610	3.318	0	40	KGAB	
CN(CCCNS(=O)(=O)c1ccc(Br)cc1)S(=O)(=O)c1ccc(Br)cc1	59608781	WCPURTIWKYMVAK-UHFFFAOYSA-N	526.272	3.201	0	40	KGAB	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc(OCC(=O)O)cc3)c2=O)=N1	64600163	IOSUGCLQHJKTCK-GAISBVLPSA-N	526.998	3.304	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc2c1CCCC2	100391421	RIZZAEXWEKJFCH-OUBLLJEMSA-N	553.681	3.462	0	40	KGAB	
Cc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	102101656	KLTGDJUYETXBRD-MUUNZHRXSA-N	539.680	3.058	0	40	KGAB	
CCn1cc(C(=O)N2CCN(C3CCCCC3)CC2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	102921010	XTCWVZBTPNDXFG-UHFFFAOYSA-N	542.750	3.121	0	40	KGAB	
c1ccc(N=P(c2ccc(N3CCOCC3)cc2N2CCOCC2)(N2CCOCC2)N2CCOCC2)cc1	102930056	AUYXKNSANKSRAE-UHFFFAOYSA-N	541.633	3.012	0	40	KGAB	
CCCCCn1c(COc2ccccc2C)nnc1S[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	103063810	KSTCYVLCPQMALH-HKFGFSCZSA-N	620.725	3.104	0	40	KGAB	
CO[C@H]1O[C@H]2COc3ccccc3O[C@@H]2[C@H]2[C@H]1N2C(c1ccccc1)N1[C@H]2[C@H](OC)O[C@H]3COc4ccccc4O[C@@H]3[C@@H]21	104169410	UNCAHPNWUZGUJZ-ZXTJKVLWSA-N	586.641	3.213	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223146498	FBAXGELLXGZUNF-OAQYLSRUSA-N	538.066	3.211	0	40	KGAB	
Cc1cc(C)cc(N(CCCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)c1	224411973	MXUHCRYZEHVRFS-UHFFFAOYSA-N	551.731	3.219	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NCC(C)C)cc1	224472798	FDUYVMFFRRPNCB-QFIPXVFZSA-N	532.707	3.114	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224921270	OIBUHQFTQQKEEI-XMMPIXPASA-N	519.664	3.049	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	260909242	FQVMIADOCMWWLN-RDPSFJRHSA-N	503.665	3.492	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	261011295	UKNNPVGUWUDJOA-CTNGQTDRSA-N	503.665	3.410	0	40	KGAB	
COC(=O)c1cccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc(OC)cc3)C(C)C)n2C)c1	408597005	XUUODDGRGALAJS-OAQYLSRUSA-N	511.604	3.468	0	40	KGAB	
COc1ccccc1CNC(=O)[C@@H](OC(=O)c1ccc(C)cc1)[C@@H](OC(=O)c1ccc(C)cc1)C(=O)O	409376341	AANLQVZIMKIKDO-BJKOFHAPSA-N	505.523	3.464	0	40	KGAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)c(OC)c1	635689	FQFOZAPGTSKIET-GRXWAMFVSA-N	580.659	3.386	0	40	KGAB	
CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2c1CCN(C)C2	2725180	VIRBOUPSPGTAJU-UHFFFAOYSA-N	524.668	3.095	0	40	KGAB	
O=C(c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)N1CCN(Cc2ccccc2)CC1	12564499	QWJZASKBQRUVFD-UHFFFAOYSA-N	518.683	3.151	0	40	KGAB	
Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)OCC(=O)N1CCC[C@H](C)C1	17546169	ZTEZCXSLNMHOGE-SFHVURJKSA-N	540.642	3.009	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c1	19856206	ARIFNIZSRMJBBU-UHFFFAOYSA-N	500.504	3.233	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2cc(Cl)ccc2C)CC1	20082825	BQDUYGNCGDRIFZ-DEOSSOPVSA-N	508.026	3.343	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)cc1C	22247230	NQUIFWALNYMOOZ-DEOSSOPVSA-N	511.619	3.381	0	40	KGAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2c[nH]c3ccccc23)c1	38145841	WRYPHFHHEBLONT-SBUREZEXSA-N	532.626	3.297	0	40	KGAB	
O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)Nc1ccc(F)c(Cl)c1	72332040	XYVPYDYIXWAVDE-UHFFFAOYSA-N	512.925	3.399	0	40	KGAB	
O=C1CN(c2ccccc2I)C(=O)CN1c1ccccc1I	96021674	JHHWIZRSSRVHOG-UHFFFAOYSA-N	518.092	3.276	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1OC	100276374	YNOYEQUHMQSMMX-KCWPFWIISA-N	566.634	3.304	0	40	KGAB	
Cc1ccccc1CCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@@H](C(=O)NC[C@H]1CCCO1)c1nc2ccccc2n1C	100341385	JWVHUUCYDAQGCM-AYWVHJORSA-N	629.739	3.134	0	40	KGAB	
CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1	100341848	VUCJYOFIFXKCND-UHFFFAOYSA-N	545.658	3.183	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	222832211	FBUFSYQHOAFXPU-IBGZPJMESA-N	513.591	3.193	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222962730	TWDZAFANOHMYQO-IBGZPJMESA-N	501.649	3.012	0	40	KGAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1C)[C@@H](CC)C(=O)NC)S(C)(=O)=O	223007644	YOXUVWBZACGSDH-QFIPXVFZSA-N	503.665	3.493	0	40	KGAB	
COc1ccc(OCCNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1	223493689	LXZHEZVNRONWSY-UHFFFAOYSA-N	500.573	3.103	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223850222	IYICXJRDJZOFAP-HNNXBMFYSA-N	546.473	3.330	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223948564	IDGOXYYJNAUCTM-KRWDZBQOSA-N	540.480	3.167	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223951751	HCZUUJKEWQCJIW-MRXNPFEDSA-N	558.484	3.474	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224029569	DWLCHNBYNBJRFO-SFHVURJKSA-N	505.612	3.076	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2cc(C)ccc2C)cc1	224205372	UFHZLISCNUTADZ-UHFFFAOYSA-N	559.710	3.253	0	40	KGAB	
CCc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(=O)(=O)c1ccc(C)cc1	224205643	GBFALBLPBAETCV-UHFFFAOYSA-N	559.710	3.198	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224633479	PTUYXMJTWYKKDC-QGZVFWFLSA-N	513.035	3.034	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224696657	ZDJHBEKBJVZDDF-SFHVURJKSA-N	515.607	3.227	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225174549	LKQWLDODYUVYNA-JOCHJYFZSA-N	519.664	3.112	0	40	KGAB	
Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)s1	225317774	QKVDOXKIUTWNGP-UHFFFAOYSA-N	508.585	3.225	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)Oc3cc(C)ccc32)cc1	260892525	ZLVTZZYSOWZGCM-GDLZYMKVSA-N	629.757	3.330	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1	408548024	BZCXJSIYSSVKKC-CAOOACKPSA-N	550.337	3.070	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cc1OC	408597815	YMAXSOHMPGUXCG-GOSISDBHSA-N	541.592	3.472	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c2=O)=N1	409164544	KBUDTYFHCUCSDF-BFOKUZPWSA-N	612.683	3.251	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409389638	QVQYDOBRHALWHY-ULWNEYHBSA-N	610.088	3.129	0	40	KGAB	
O=S1(=O)CC[C@@H](N(CCNS(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)c2ccc3ccccc3c2)C1	575424308	UPWDFPWWMDLZQQ-XMMPIXPASA-N	558.703	3.149	0	40	KGAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CCC[C@@H](Cc2ncccn2)C1	643558065	BALURHLPYQRECB-DEOSSOPVSA-N	519.690	3.262	0	40	KGAB	
CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N[C@H]3Cc4ccc(S(=O)(=O)N(C)C)cc4C3)cc2C1	643577200	OMRSNHOMVFPJOP-MHZLTWQESA-N	584.783	3.042	0	40	KGAB	
COc1ccc(CCNC(=O)[C@H]2Cc3cc(NC(C)=O)ccc3N3C[C@H]4C[C@H](c5cccc(=O)n5C4)[C@@H]23)cc1OC	1547204140	FNUYHEOYZMASJT-WUYXZDMISA-N	556.663	3.347	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)o1	903928	QIYPOXRFCASUJV-WMZHIEFXSA-N	506.588	3.373	0	40	KGAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC)c(Br)c3)cc2)nc(OC)n1	1087147	BWSJDVPVLUEDBD-UHFFFAOYSA-N	523.365	3.318	0	40	KGAB	
O=C(COC(=O)CNS(=O)(=O)c1c(F)cc(F)cc1Br)Nc1ccc2ccccc2c1	3390291	DGIBSWZGLQOKKV-UHFFFAOYSA-N	513.316	3.341	0	40	KGAB	
N[C@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O	4258248	ZHSOTLOTTDYIIK-CYBMUJFWSA-N	525.080	3.348	0	40	KGAB	endogenous,in-man
CCOC(=O)C1CCN([C@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1	6197020	LVGKLYQRTWGARP-AREMUKBSSA-N	546.628	3.335	0	40	KGAB	
COc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1	6281331	GQFAUKXWUHMDFQ-RUZDIDTESA-N	515.574	3.478	0	40	KGAB	
CCCCCOc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccc(I)c3)CC2)cc1	6472275	PJIVKAXZFGZWDH-UHFFFAOYSA-N	592.478	3.373	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(CCCO)C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1	6601245	UDLGWWAXFGORAS-QHCPKHFHSA-N	529.041	3.259	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OCC)cc2)cc1	6601455	KITHQCFEJKENLK-QPPBQGQZSA-N	567.668	3.305	0	40	KGAB	
COc1ccccc1CN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1	12485745	DRZQGJCFZSKHJE-ATIYNZHBSA-N	505.571	3.083	0	40	KGAB	
CCc1ccc(-c2n[nH]c(SCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)n2)cc1	12596360	MPPJURIWTLHKHP-UHFFFAOYSA-N	506.053	3.313	0	40	KGAB	
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2cccs2)c1	12711275	WPXSJEKAEPOHKN-QRWLVFNGSA-N	513.645	3.186	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3nnc(C4CCCCC4)s3)CC2)cc1	17250352	YSEGJSZZZRIQSK-UHFFFAOYSA-N	505.666	3.146	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)c1	24764741	MZTKXSQTKTYBDI-DEOSSOPVSA-N	513.591	3.438	0	40	KGAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(OCC(C)C)cc2)CC1	33000546	VDSOQXRWAXVHHU-UHFFFAOYSA-N	530.691	3.137	0	40	KGAB	
CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Sc1nnc(COc2ccccc2C)n1C1CCCC1	101575299	MTORMZIRSIPPMN-HKFGFSCZSA-N	618.709	3.029	0	40	KGAB	
C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl	101947371	ORYWISBHQGWJKP-QGHHPUGFSA-N	529.320	3.222	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)cc1	102681280	GAZHUXHIBSIFAD-UHFFFAOYSA-N	534.663	3.319	0	40	KGAB	
CCCCc1ccc(-n2nnnc2SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	103082988	AVQZWIMGNYSCPN-UHFFFAOYSA-N	535.095	3.284	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1ccccc1OC(C)C	111495539	BXBROXUKPCNPRC-GJFKPFFXSA-N	520.607	3.357	0	40	KGAB	
O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)NCc2ccc4c(c2)OCO4)cc1)OCO3)NC[C@H]1CCCO1	150440636	FABGBJKRPFTZGT-JOCHJYFZSA-N	630.679	3.220	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)c2ccccc2O1	222821508	PXGVPLPFKDOFHO-DEOSSOPVSA-N	542.997	3.437	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)c1	223053853	XWWILCXCOPOYCM-FQEVSTJZSA-N	503.665	3.428	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223656432	WMNWNZGRBWFBFI-QHCPKHFHSA-N	518.680	3.030	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223861778	UNPLRVHWTOUPLG-INIZCTEOSA-N	528.444	3.298	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	224045308	IWEJCRHVGLZHFB-NRFANRHFSA-N	503.665	3.412	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224240288	BJMJKPIGBLPSSK-OAQYLSRUSA-N	524.481	3.467	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225025861	UCAIAUFSSIPBHS-GOSISDBHSA-N	554.507	3.476	0	40	KGAB	
O=S1(=O)NC[C@H](O)CN(Cc2cccc(Cl)c2)C[C@]2(COc3cc(-c4ccccc4F)ccc31)C[C@H](O)[C@H](O)C2	253399049	IBCXSLPLHQTJMX-OLAVNICZSA-N	591.101	3.182	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	260571634	AENDUEOLNNJWPI-OAQYLSRUSA-N	509.628	3.444	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260752666	DEKCIQJCWXSEKB-HXUWFJFHSA-N	501.649	3.246	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260913199	YOQUQCLYUIIMKR-QGZVFWFLSA-N	526.055	3.065	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260962756	LGJOTNHQXBCBMC-OFNKIYASSA-N	533.691	3.234	0	40	KGAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc(C(=O)OC)c1	408584585	RROIRCDFXVSPIC-UHFFFAOYSA-N	528.539	3.087	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)cc3O)c(=O)n2[C@@H]1c1ccc(C)cc1	408823326	DXIMQQAEOCEAQV-IDQDRXHYSA-N	576.412	3.123	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@H]1c1ccc(SC)cc1	409155352	ILZLLSCAXBCSOI-MFISQUFLSA-N	616.765	3.334	0	40	KGAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)cc1O[C@H](C)C(=O)OC	409398219	BZIWVUGTYBJPJD-VJMCZWTHSA-N	551.346	3.261	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccccc4)c(OC)c3)C2=O)o1	409401349	XEORIORYJYEVQY-UNOMPAQXSA-N	505.483	3.185	0	40	KGAB	
COC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O	524731492	ZTBKENIMFRDWPC-OAQYLSRUSA-N	507.539	3.379	0	40	KGAB	biogenic
CC(=O)N1CCN(Cc2ccc(OCCCn3cc(C)ccc3=O)cc2)C[C@@](O)(COc2ccc(C)cc2)C1	585280638	QPDHCCPGKUENPN-HKBQPEDESA-N	533.669	3.408	0	40	KGAB	
CN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)COc3cccc4cccnc34)CCO2)C1=O	643556123	HCJQEQOBLWCFBT-LJAQVGFWSA-N	503.599	3.475	0	40	KGAB	
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4cccc(OC(C)=O)c4)c(=O)n32)ccc1OC(C)=O	2671889	LMJAFZZFRYVQSH-GRXWAMFVSA-N	578.643	3.294	0	40	KGAB	
COc1cc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)ccc1O	6134115	DUJVSPFXPZHKMA-OAQYLSRUSA-N	529.594	3.228	0	40	KGAB	
CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1	20107328	GQSHUFPLFVPHOY-KRWDZBQOSA-N	518.617	3.074	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccccc1Br	59924646	QPNZCEXCCVRALI-UHFFFAOYSA-N	539.433	3.050	0	40	KGAB	
COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(=O)(=O)c2ccccc2)c1	60028818	FRZKNTLCFXAWRT-UHFFFAOYSA-N	567.649	3.428	0	40	KGAB	
O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccccc1	100380320	OKOSFHFQKMVJDK-UHFFFAOYSA-N	531.631	3.440	0	40	KGAB	
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](CCSC)C(=O)O)CC1	100772303	ZGCNXNXIDVOLGB-GFEQUFNTSA-N	501.690	3.171	0	40	KGAB	
O=S(=O)(c1ccc(N2CCCC2)c(N[C@@H](O)c2ccccc2I)c1)N1CCOCC1	102192297	GTYHVVPRFFNCDZ-NRFANRHFSA-N	543.427	3.015	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(I)c3)c(=O)n2[C@H]1c1cccs1	103751924	PJABRCRBXVHRNG-OXRZLYTFSA-N	566.442	3.473	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1)c1ccc2c(c1)OCO2	112256711	RMVMIWXTKSLLDZ-UHFFFAOYSA-N	569.636	3.200	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222553935	GYSVVFNYZFRUDI-CQSZACIVSA-N	505.946	3.288	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	222836903	WFMQCFGZWIRNIK-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223002539	UZZPSZGAGUSBJM-KRWDZBQOSA-N	540.480	3.167	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223295198	ZIQQBOWFUVVACU-IZEXYCQBSA-N	607.729	3.152	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223747192	YEBQVSKNTKLOBW-HHHXNRCGSA-N	553.681	3.246	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223963376	LEWUVHWOSNLMHA-GOSISDBHSA-N	582.517	3.320	0	40	KGAB	
CC(C)n1c(=O)sc2cc(S(=O)(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc21	224426862	WYUHVHMKMBNTKK-UHFFFAOYSA-N	539.701	3.176	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224576963	JWJKVZRBHCQNBV-JOCHJYFZSA-N	517.648	3.069	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225037741	BBAOKJWCEPRDRX-VQTJNVASSA-N	517.648	3.212	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225328652	MCEYBAHVZRYYQY-HUUCEWRRSA-N	526.442	3.470	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	225464967	MOBMJPCIHRNMTA-QGZVFWFLSA-N	510.454	3.159	0	40	KGAB	
CCOc1ccccc1N1C(=O)[C@H]2[C@@H]3C(C(=O)OC)=C[C@](Br)([C@@H]2C1=O)[C@@H]1C(=O)N(c2ccccc2OCC)C(=O)[C@H]31	245232333	SPYWZTMYLFFYMB-GYNMPVJRSA-N	623.456	3.272	0	40	KGAB	
CC(C)=CCC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C	253590174	RAQNTCRNSXYLAH-NEECKBRSSA-N	638.883	3.296	0	40	KGAB	endogenous,in-man
CN1CCN(C(=O)C[C@H]2CN(C(=O)COc3ccccc3F)CC[C@@H]2Oc2cccc(Br)c2)CC1	257317154	VIPBWZATJZCBPZ-CVDCTZTESA-N	548.453	3.427	0	40	KGAB	
CN1CCN(C(=O)CC2(COc3ccc(F)cc3)CCN(S(=O)(=O)c3cc4c(cc3Cl)OCCO4)CC2)CC1	257330346	XNZFTIJEJHNLRQ-UHFFFAOYSA-N	582.094	3.264	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C	260720609	HCNXYGBQQJCHDQ-GOSISDBHSA-N	571.481	3.308	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260798009	OKVOOYODSQDGFE-HXUWFJFHSA-N	515.676	3.500	0	40	KGAB	
Cc1c(Br)ccc(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)c1C	408683390	MSAFZGRRVTZNTL-IQUZMVKNSA-N	503.393	3.379	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C)ccc3C)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408883282	OZTWVORNVFXPCI-IGSWSUAKSA-N	507.612	3.454	0	40	KGAB	
COc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)cc1OC	643575720	JFZJXXFAWRKVPC-RTOKGZNSSA-N	729.875	3.098	0	40	KGAB	
CNC(=O)[C@H]1CC[C@H](CNC(=O)CCCCCN2C(=O)C[C@H](SCCCCC[C@H](NC(=O)[C@H]3CCC(=O)N3)C(=O)Nc3ccccc3)C2=O)CC1	1772820561	LLRVPECAYCVOHD-LRLFYDCQSA-N	726.941	3.039	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCN(C(C)C)C(C)C)cc2)C[C@@](O)(COc2ccc(F)cc2)C1	2037931629	KJRPWIFGQNJHHT-PMERELPUSA-N	545.696	3.424	0	40	KGAB	
CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)NCc4ccc5c(c4)OCO5)cc3C2=O)cc1	3299126	LAZFMEPYDHVMAP-UHFFFAOYSA-N	502.479	3.088	0	40	KGAB	
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	6409301	KYGZDKXZJLZIQV-RUZDIDTESA-N	527.560	3.151	0	40	KGAB	
CCCN(CCC)C(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21	8593186	FGFVVQNEUIIWIE-UHFFFAOYSA-N	556.685	3.479	0	40	KGAB	
Cn1c(=O)c2c(SCC(=O)Nc3ccc(Br)cc3)nc(-c3cccs3)nc2n(C)c1=O	11024766	IEULSHNTWOXQQT-UHFFFAOYSA-N	518.418	3.249	0	40	KGAB	
C[C@H](OC(=O)C1(c2cccc(F)c2)CCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12539402	BUBYNTMZQJIBGI-SFHVURJKSA-N	504.580	3.229	0	40	KGAB	
CC(=O)NCc1ccc(S(=O)(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2ccc(C)cc2)cc1	13011939	LRMQGXJMQXIJGN-DEOSSOPVSA-N	506.584	3.176	0	40	KGAB	
CSCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O	13577176	RZPHYVCLOPETRD-RTWAWAEBSA-N	533.691	3.269	0	40	KGAB	
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCc1ccc(-n2ccnc2)cc1	20494449	MSUMRPCLSQCNBL-UHFFFAOYSA-N	504.568	3.155	0	40	KGAB	
COCCNC(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(Cc3cc(C)ccc3C)c2=O)cc1	35428066	SRPOHQCDJHZXGR-UHFFFAOYSA-N	531.609	3.270	0	40	KGAB	
CCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCCc3ccc(Cl)cc3)[nH]c2=O)cc1	46016454	BQJMNAZABPYCBQ-UHFFFAOYSA-N	508.021	3.106	0	40	KGAB	
O=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)s1)Nc1ccccc1F	97961346	SCVJTYQZJUTFHW-UHFFFAOYSA-N	521.621	3.445	0	40	KGAB	
O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1ccccc1C(=O)NC[C@@H](c1cccs1)N1CCOCC1	97983802	XWZFPNMYXMNMPG-ZEQRLZLVSA-N	554.738	3.416	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc1	100337380	ILGIYQVVQNFEJQ-YIXXDRMTSA-N	545.571	3.427	0	40	KGAB	
COc1ccc([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	100912816	RTSLCKYZGHFXEN-PEVIDRIHSA-N	528.652	3.418	0	40	KGAB	
CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Sc1nnc(COc2cccc(C)c2)n1C1CCCC1	101575269	QQQQPUYNMIJWOA-HJUXKYQLSA-N	618.709	3.029	0	40	KGAB	
O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NCCN1C(=O)S/C(=C/c2ccc(Cl)c(Cl)c2)C1=O	105081655	PJZVZKCWWHFHFH-DPOBWDHUSA-N	508.383	3.097	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222397148	SNSHMACWSOKTPX-HSZRJFAPSA-N	506.644	3.079	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223119961	IGBCVUFDWZIGFD-RBUKOAKNSA-N	535.638	3.085	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223145233	KZNOMKSOEHYJKQ-FQEVSTJZSA-N	510.056	3.448	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223748397	PMRWSAKPWCOIHZ-AREMUKBSSA-N	541.645	3.377	0	40	KGAB	
COc1ccccc1OCCNC(=O)c1ccc(CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1	224817987	HYTRDPSIRRBKHZ-UHFFFAOYSA-N	512.584	3.241	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	225190344	WSXDJRIKZCUHOP-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
CC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O	256016771	ZVTDLPBHTSMEJZ-PJDXAWQFSA-N	731.844	3.144	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	260755682	JJJYBJFZBYRHAF-AREMUKBSSA-N	507.656	3.401	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260923542	IQWBTMFGQLAKAC-GOSISDBHSA-N	510.056	3.304	0	40	KGAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1	408700900	NXTPFZWNFHXJEN-UHFFFAOYSA-N	559.666	3.386	0	40	KGAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)cc(OC)c3O)c2=O)=N1	409037259	MITROMILKOWVID-ZMUHTPIZSA-N	529.412	3.275	0	40	KGAB	
CCCc1cnc(Nc2cc(C)nc(C3CCN(C(=O)[C@H]4[C@@H]5C(=O)N(C)C[C@@]56C=C[C@H]4O6)CC3)n2)s1	585263452	JYIIVTZVIGDEQK-STLTWMRASA-N	508.648	3.055	0	40	KGAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCn1cc(C)cn1	585280718	ABTYDGZUWJAZLL-UIOOFZCWSA-N	502.011	3.309	0	40	KGAB	
COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)c2ccc(Cn3ccnc3)o2)Cc2ccccc21	643557949	BENJUGNSIVCSST-UHFFFAOYSA-N	535.645	3.031	0	40	KGAB	
COc1ccc(CNC(=O)C[C@H]2c3c(c(Br)c4c(c3OC)OCO4)CCN2C)cc1OC	1547138323	HLJPYJIZFATHPP-HNNXBMFYSA-N	507.381	3.439	0	40	KGAB	biogenic
C[C@H](O)[C@@H](C(=O)O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O	938108	QJRWCGHERZIFPB-KOWFMYAASA-N	564.806	3.167	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4F)CC3)cc2c1	6133957	NRWXEXOXWSGLAL-LVXARBLLSA-N	533.608	3.143	0	40	KGAB	
O=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1	16043627	AGBWJWZRJWZLMR-OAQYLSRUSA-N	517.629	3.236	0	40	KGAB	
COc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCc1ccc(Cl)cc1	16195442	BWJXGYXTUPJBPB-UHFFFAOYSA-N	510.776	3.175	0	40	KGAB	
Cc1ccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC2CCCC2)c(C)c1	19941224	MJKIDNHOZTYZEU-ZQPBCWQSSA-N	527.643	3.200	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C\c2ccc(OC(F)F)cc2)C1=O)c1cccc(N2C(=O)CCC2=O)c1	32990990	ORBWAZAYPWYWAB-PDGQHHTCSA-N	515.494	3.408	0	40	KGAB	
CSCC[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSCN2C(=O)OC(C)(C)C)CC1)C(=O)O	70704445	IQFXCGUOEPGFHF-VQTJNVASSA-N	551.731	3.179	0	40	KGAB	biogenic
NC(=O)c1nsc(C(=O)N(c2ccccc2F)[C@@H](C(=O)NC[C@@H]2CCCO2)c2c[nH]c3ccccc23)c1N	100325848	YHOXROHCWXUGBI-RCDICMHDSA-N	536.589	3.128	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)c(OC)c1	100335858	GXTYGPSOCDSLQO-RCRUUEGKSA-N	587.633	3.243	0	40	KGAB	
O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5cccc(F)c5)c4n3)CC2)cc1	100471696	DWZGNOYVQMMZGV-UHFFFAOYSA-N	629.740	3.294	0	40	KGAB	
O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C[C@@H](O)COc2ccccc2Br)CC1	100926648	PAPVHKRHCGTAHN-HXUWFJFHSA-N	538.442	3.256	0	40	KGAB	
COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)N(C(=S)NCCCN1CCOCC1)CC2	101467676	SKIHRIOIBBCSNN-SANMLTNESA-N	545.702	3.274	0	40	KGAB	biogenic
CN1CCN(C(=O)C2=C(NCc3ccccc3)S[C@H](C(=O)Nc3ccccc3Br)C2=N)CC1	102930512	KDYGSSFQFSSUBP-NRFANRHFSA-N	528.476	3.298	0	40	KGAB	
O=C1[C@@H]2N=NN(CC(=O)N3NN(c4ccccc4)C[C@@H]3c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1	109014334	DLMIEZNIBYLAAZ-GMKZXUHWSA-N	515.961	3.143	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1	222546121	SHPXDFVTQGKUEE-AWEZNQCLSA-N	520.460	3.249	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222846341	HBBIWBYBGUTRHQ-KRWDZBQOSA-N	538.066	3.209	0	40	KGAB	
COc1ccc(C(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1S(=O)(=O)N1CCOCC1	222920321	NSBKMZSCYFCHDL-UHFFFAOYSA-N	519.023	3.150	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223365114	MVFGMQKJGVDXTH-SFHVURJKSA-N	512.415	3.081	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	224002572	BWPUHQLUDDEHLR-QHCPKHFHSA-N	503.665	3.493	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224531235	UDEZJXFMZKNGPD-FQEVSTJZSA-N	526.055	3.067	0	40	KGAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224607237	VHSAOZMMOSGHSO-SANMLTNESA-N	563.676	3.396	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224660927	LAHWNYVFYHVIIR-FQEVSTJZSA-N	501.649	3.327	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCCC2)cc1	224970157	TVFIRKWVTJTJSL-FQEVSTJZSA-N	548.681	3.313	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225234939	OUTYIWXADWZBQJ-QFIPXVFZSA-N	510.056	3.448	0	40	KGAB	
Cc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(OCCN4CCCC4=O)cc3)C2)c2cnccc2n1	257250567	JNAVVBGRXTWEOD-LJAQVGFWSA-N	517.630	3.043	0	40	KGAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)[C@H](CC)C(=O)NC)S(C)(=O)=O	260853939	CHVRVPZRESKYMD-OAQYLSRUSA-N	507.628	3.324	0	40	KGAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc(C(=O)OC)c1	408583772	JYJFIHRPDQSUPA-UHFFFAOYSA-N	524.979	3.105	0	40	KGAB	
O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21)NC[C@@H]1CCCO1	408675964	CGSGSUYVRGKKQC-HNYLWMRVSA-N	574.269	3.187	0	40	KGAB	
CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OC)c(OCC)c2)C1=O	409011737	IFPCMVWEVAUPHH-ZRRZQRFHSA-N	563.366	3.230	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC	409016369	HOTMFOOCVWVYTJ-VCHYOVAHSA-N	593.374	3.082	0	40	KGAB	
CC(C)[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccc3c(c2)OCO3)CC(=O)N1	643556263	HJSINCUQCRKOCR-HXUWFJFHSA-N	515.994	3.254	0	40	KGAB	
O=C(Cc1ccc(Cl)cc1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578239	SWYXKZMOURWYCP-IZZNHLLZSA-N	544.092	3.228	0	40	KGAB	
CC(C)c1ccc(OCCNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)cc1	643579080	PBMGNPRLJKWJGO-VMPREFPWSA-N	600.716	3.072	0	40	KGAB	
O=C1NC2(CCOc3cc(-c4cccnc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1ccc(F)c(F)c1)CC2	1548889456	GUYUEVMIYZTOKF-BVAGGSTKSA-N	598.672	3.084	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)CN2CC[C@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)CC1	2037879308	MKDJNLNELDFJEB-OJDZSJEKSA-N	643.829	3.025	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccco3)n2)cc1	7060553	QWTMMFUASGVTLC-GIGWZHCTSA-N	604.664	3.067	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(C)o2)cc1OC	12715288	XVZIRAOVSIYYCN-IBGZPJMESA-N	515.592	3.046	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2cccc(C)c2C)CC1	20083271	OEZIHYBUARLRGA-SANMLTNESA-N	501.635	3.306	0	40	KGAB	
COc1cc(OC)cc(C(=O)Nc2ccc(C(=O)N3CCN(C(=O)Cc4ccc(F)cc4)CC3)c(O)c2)c1	32914648	WQOSVSVXSVBVII-UHFFFAOYSA-N	521.545	3.328	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O	49853686	UPNQAUFZWGKHGZ-IAURBROLSA-N	641.769	3.133	0	40	KGAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1C(=O)N1CCCCCC1	60028518	APEVKYSHKKLTHZ-UHFFFAOYSA-N	545.643	3.103	0	40	KGAB	
C[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)c1snc(C(=O)NC2CCCC2)c1N)c1cnc2ccccc2c1	100330626	QHEFSMMSXDDFMM-OXQOHEQNSA-N	536.658	3.276	0	40	KGAB	
COc1ccc([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	100912812	RTSLCKYZGHFXEN-OYHGJPMPSA-N	528.652	3.418	0	40	KGAB	
COc1ccc(NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)Nc1ccccc1Cl	102994117	QUYCOAFRYYQNME-HOTGVXAUSA-N	505.980	3.263	0	40	KGAB	
COc1ccc(C)cc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	103079997	WXHSIZWPBOAVHD-UHFFFAOYSA-N	541.601	3.449	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105496868	OSPFMSCVBSGHLN-VMOHIOPYSA-N	559.438	3.284	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Br)c(C)c3)S(C)(=O)=O)cc2)n1	139745223	WNHZLGLQPJVZQC-UHFFFAOYSA-N	582.502	3.370	0	40	KGAB	
O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)CC2)cc1	150446067	TXNIHSOLCGLXDG-UHFFFAOYSA-N	632.168	3.418	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(I)c1O	205792456	PTXYGBZQIBNKKX-NTEUORMPSA-N	502.330	3.054	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222805381	KEMHRVVEBAOQJT-OAQYLSRUSA-N	539.654	3.204	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(OC)c1	222837054	MPTXJQMQZBHSFU-KRWDZBQOSA-N	540.082	3.455	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222846410	HBBIWBYBGUTRHQ-QGZVFWFLSA-N	538.066	3.209	0	40	KGAB	
CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	222849518	OBBLUTSAOYSBTJ-HHHXNRCGSA-N	535.666	3.459	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223161177	MNCRWKZXVPJNAQ-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223633435	YNOPJPFRDVQDDY-QFIPXVFZSA-N	503.665	3.493	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(=O)(=O)N(C)C)c1	223743608	GJQAHZMVVAUVKD-QFIPXVFZSA-N	514.692	3.392	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224026115	NFGFQCXZAYOJII-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225340571	UUPLMFKBPKWDDV-DEOSSOPVSA-N	559.685	3.446	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C	225485722	HCNXYGBQQJCHDQ-SFHVURJKSA-N	571.481	3.308	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	225492940	STCFNDSLICAKEX-SFHVURJKSA-N	524.481	3.467	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	226073674	KTXUXUSJBPLETP-UHFFFAOYSA-N	544.493	3.047	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	260758601	LNOSAXSTHQJOFF-HHHXNRCGSA-N	553.681	3.246	0	40	KGAB	
CC(=O)Nc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1	408687191	OLHJUCBRSNNZDV-PAIGMYNKSA-N	523.545	3.019	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(C)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409033950	GOFRKUAAYOGOAL-ARLGEPFESA-N	550.633	3.057	0	40	KGAB	
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)C1=O	409106699	SSFWOULKNCADQL-GSAPOOPOSA-N	570.155	3.115	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1	409273555	ZBIZDLGHPHBLBL-UHFFFAOYSA-N	522.885	3.337	0	40	KGAB	
C[C@@H]1COc2ccccc2C(=O)NCCCCC2(CCN(C(=O)[C@@H](N)Cc3cccc(Cl)c3)CC2)C(=O)N1	643560964	QCKJZMGSKJXHSL-YKSBVNFPSA-N	541.092	3.316	0	40	KGAB	
CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccc(F)cc2)CCC(=O)NC2(CCCC2)C(=O)N1	643577054	BMBAWZYYRXHKMI-LOSJGSFVSA-N	566.674	3.025	0	40	KGAB	
O=C(Cc1c(F)cccc1Cl)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643579108	UBEAKHXKFJSTFN-IZZNHLLZSA-N	562.082	3.367	0	40	KGAB	
CCSc1nc2cc(Br)ccc2c(=O)n1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1	1889249494	WCHHVAIDASOTEY-HNNXBMFYSA-N	501.406	3.390	0	40	KGAB	
COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2I)cc1	705498	XEBCGQOZBMOMFG-UHFFFAOYSA-N	510.313	3.143	0	40	KGAB	
COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O	918205	CJOWOOPZDPDYTJ-UHFFFAOYSA-N	536.562	3.443	0	40	KGAB	
COc1cccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)c1	933766	MKMIUYPHHBQWDI-OAQYLSRUSA-N	520.629	3.137	0	40	KGAB	
C[C@@H](O)[C@@H](C(=O)O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O	938109	QJRWCGHERZIFPB-BUWDMPIASA-N	564.806	3.167	0	40	KGAB	
COC(=O)CN1C(=O)N(c2ccc(Cl)cc2)[C@@H](n2oc(=O)n(-c3ccc(Cl)cc3)c2=O)C1(C)C	1273989	NJMBCOWMAQKMMH-SFHVURJKSA-N	507.330	3.291	0	40	KGAB	
CCOC(=O)CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(OC)c(C(N)=O)c3)c3ccccc23)ccc1C	2297766	MQKLYIVEGBNYFI-UHFFFAOYSA-N	549.609	3.298	0	40	KGAB	
COc1ccccc1-c1nc2s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2n1	2438844	IGNHBXWWLAVAKO-YVLHZVERSA-N	502.346	3.071	0	40	KGAB	
Cc1nc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c2c3c(sc2n1)C[C@@H](C)CC3	2643415	UEENREJRWOFYOA-HNNXBMFYSA-N	500.646	3.407	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2OC)cc1	6601449	AESPOZIIHVQGFQ-DVECYGJZSA-N	567.668	3.223	0	40	KGAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CC)sc(C(C)=O)c1C	6878296	SFSGDYPNBCWTAM-UHFFFAOYSA-N	621.763	3.466	0	40	KGAB	
CN1CCN(S(=O)(=O)c2ccc(N(C(=O)Cn3nnc4ccccc43)[C@H](C(=O)NC3CCCCC3)c3ccco3)cc2)CC1	6878828	BEFIWWQVWYVHRC-PMERELPUSA-N	619.748	3.184	0	40	KGAB	
Cc1ccc(NC(=O)COC(=O)CCCc2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1	12537473	IIUASBCIZGGAMT-UHFFFAOYSA-N	517.629	3.130	0	40	KGAB	
CC(C)C[C@H](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	12660617	YNIFGNHTUBRHLX-JOHYPEIOSA-N	507.580	3.267	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccc(OC)cc1	14257393	NOEBZSSVHZQJGS-BJJGPXNVSA-N	512.971	3.189	0	40	KGAB	
CC(C)[C@H](NC(=O)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(C)C)C(=O)O	15959236	YRUZFCZMMJUAFN-ONTNHIFESA-N	516.598	3.004	0	40	KGAB	biogenic
O=S(=O)(c1cccs1)N1CCN(Cc2nc(O)c3cc(Br)cc(Br)c3n2)CC1	17595755	ORZAHLGMQYZSHC-UHFFFAOYSA-N	548.282	3.428	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c1	19855920	IMYPIVDOZQLOGY-UHFFFAOYSA-N	512.540	3.102	0	40	KGAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)cc1	20061278	JYEUATZJUWMSTH-QGZVFWFLSA-N	503.602	3.289	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)N1CCN(c2ccc(O)cc2)CC1)OCO3	20080892	FJEURXAQWDITKO-AREMUKBSSA-N	529.601	3.366	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCN(c2ccccc2F)CC1	22246908	SNKRPAWVILBSIT-HSZRJFAPSA-N	511.619	3.381	0	40	KGAB	
CC(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	31164517	JJWKFIISZGZPHY-BHFLSDLGSA-N	501.620	3.335	0	40	KGAB	biogenic,in-vitro
COc1ccc(CCN(C)C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)cc1OC	32735823	ONAVVVAVOZSSBR-QHCPKHFHSA-N	524.643	3.441	0	40	KGAB	
CCCN(CCC)C(=O)c1cn(CCC)nc1S(=O)(=O)N1CCN(c2ccccc2OCC)CC1	67337007	KOHJFFVNBRYRHV-UHFFFAOYSA-N	505.685	3.465	0	40	KGAB	
CC(=O)OC[C@H]1O[C@H](OC(=O)Cc2ccccc2)[C@H](NC(=O)c2ccccc2OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	79204443	GQDHKQKOEGTJLA-JCTOGQLXSA-N	633.650	3.301	0	40	KGAB	biogenic
CN1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2nnc(SCC(=O)NC[C@H]4CCCO4)n32)C1	97954550	XHQGYAKOJCPBLS-MRXNPFEDSA-N	545.090	3.124	0	40	KGAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccc(OC)c(OC)c2)C(=O)Cn2nnc3ccccc32)cc1	100293220	SXZWDHFUERATRB-NJHZRGNWSA-N	615.687	3.343	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@@H]1c1ccccc1	101381531	SFACYNHERXFXKP-HVHHJAFASA-N	554.672	3.280	0	40	KGAB	
COc1ccc(CNC(=O)CC[C@H]2N=C3c4ccccc4N=C(SCC(=O)NCc4ccco4)N3C2=O)cc1	102741195	MMRIYQFATYJJOT-HSZRJFAPSA-N	545.621	3.393	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1	103136202	NTCAFCMNDFYGBN-UHFFFAOYSA-N	541.969	3.186	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C/c3cc(OC)c(O)c(OC)c3)c2=O)=N1	103827948	VVUXEGXYVHJDRC-ZDGAQAAHSA-N	568.648	3.319	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	222560952	TVWLXJOJRXRYJG-XMMPIXPASA-N	515.582	3.117	0	40	KGAB	
CC[C@H](NC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC)c1ccc(S(C)(=O)=O)cc1	222685938	QRGWQLJDGAQTHU-QFIPXVFZSA-N	508.662	3.083	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222853152	KDUOOYJNMCOMTD-HHHXNRCGSA-N	537.682	3.464	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222868841	MYWWDVMVCWVASA-QFIPXVFZSA-N	519.664	3.110	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223121587	HQENTEJVRNJYNE-AREMUKBSSA-N	540.661	3.215	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223864437	AYOIFRXAXFMRON-HNNXBMFYSA-N	533.453	3.299	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224106394	GDXKOGUQSAURKG-INIZCTEOSA-N	568.490	3.276	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)Oc3ccc(C(C)(C)C)cc32)cc1	224246912	VQIMVYQXMCCOEX-NDEPHWFRSA-N	631.773	3.395	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224388944	HFSSQKJLBDBALP-HSZRJFAPSA-N	507.628	3.324	0	40	KGAB	
Cc1cccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1	224451975	ONJBCPYVROJRRG-UHFFFAOYSA-N	608.138	3.060	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224840272	IFDRTEOHBKWAKJ-QGZVFWFLSA-N	513.035	3.035	0	40	KGAB	
COc1ccc(-c2noc(CN(C)C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)cc1	225556709	HZMKYEOJRVJMHS-KRWDZBQOSA-N	504.996	3.458	0	40	KGAB	
CCc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1	260860670	PYOIQPPWHTWVOS-XMMPIXPASA-N	503.665	3.357	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(O)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408723498	WIZAKTUJALTIRP-VVNKCDPRSA-N	514.559	3.386	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OC)c(I)c4)c(=O)n32)cc1OCC	408933065	HDYQZKFBQDSYAZ-TYBHGIAWSA-N	620.465	3.429	0	40	KGAB	
COc1cc(C(=S)N2CCOCC2)cc(I)c1OCC(=O)Nc1ccccc1	409272426	YQUNHLVJZBLDGR-UHFFFAOYSA-N	512.369	3.325	0	40	KGAB	
COc1ccc(OC)c(NC(=O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)c1	409370498	RUQFKNFQXUCWPR-VSGBNLITSA-N	669.592	3.046	0	40	KGAB	
Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCCCN4CC(=O)NC4=O)cc3)C2)c1	2037926425	IBZYVAGGOFXROZ-AREMUKBSSA-N	502.011	3.375	0	40	KGAB	
COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)C1CCCCC1	4277821	RTTJKVZXFJORGT-IZZNHLLZSA-N	550.656	3.221	0	40	KGAB	biogenic,in-vitro
COc1cc2c(cc1OC)[C@@H]1CC3(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C[C@H]3CO)[C@@H](CO)CN1CC2	4972688	QJHZBKCUEXKPSQ-DBEGSYSXSA-N	538.685	3.230	0	40	KGAB	
COc1cc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2cc1OC	6409433	KITSDSGPJWIZKJ-KRWDZBQOSA-N	530.628	3.228	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2cccnc2)[C@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N	6445441	IRJKYSDMIJSXSH-QHCPKHFHSA-N	529.626	3.210	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC	8424753	YCCDTYPNRKPNRK-JGTYQCAFSA-N	508.596	3.133	0	40	KGAB	
CC(C)[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N1CCC[C@H]1C(=O)O	8791312	PKVHTCJYPKFPHM-LEWJYISDSA-N	501.624	3.172	0	40	KGAB	biogenic
Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1	12706178	UCKNEGFVZGWVSX-CVDCTZTESA-N	521.643	3.433	0	40	KGAB	
COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCCC1)c1cccc(OC)c1OC	13028811	BHYUXNLFKXGNAO-VWLOTQADSA-N	509.607	3.114	0	40	KGAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccccc1	13496924	CNQOZLWIFCXSEQ-UHFFFAOYSA-N	513.641	3.301	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	16682341	ZSEXHEOBPHWONG-YMSBRDKKSA-N	508.596	3.300	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NCCN4CCOCC4)cc3c2)cc1C	20448090	DFFGDEJJUHBWPZ-UHFFFAOYSA-N	503.646	3.105	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1	20461231	YFDCTOYLXMXWDP-UHFFFAOYSA-N	510.012	3.235	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccccc2OC)cc1	59982183	UQVXVVZWQOLTBQ-GOSISDBHSA-N	532.640	3.180	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Oc2ccccc2)cc1	60028250	RNAQHCQCKJGWOG-UHFFFAOYSA-N	553.622	3.474	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccccc4F)coc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	70672306	ADONGWNEJQZVEA-KRZJEZTLSA-N	586.521	3.061	0	40	KGAB	biogenic
Cc1ccccc1N(C(=O)Cn1nnc(-c2cccs2)n1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(O)cc1	100329926	ZNCNHRXONTXOON-OFVILXPXSA-N	532.626	3.485	0	40	KGAB	
C[C@@H]1CCc2c(sc3nc(SCC(=O)N(C)[C@@H]4CCS(=O)(=O)C4)n(-c4ccccc4F)c(=O)c23)C1	103134865	JGKPTIPNDSVVMI-HUUCEWRRSA-N	535.688	3.449	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)[C@H](C)Oc3ccc(CC)cc3)n2C)cc1	197917529	UBQNYXUMLIDSPU-KRWDZBQOSA-N	525.631	3.369	0	40	KGAB	
COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)S(C)(=O)=O	215930342	VHMSLGCOALPDGZ-HNNXBMFYSA-N	554.050	3.041	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1	215937581	ZOFOSGRJULOKNU-UHFFFAOYSA-N	550.634	3.277	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223051399	FMTCZBAJFMHMHR-KRWDZBQOSA-N	540.480	3.167	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223453645	UUJWRSIJFBZVFN-FQEVSTJZSA-N	547.674	3.304	0	40	KGAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	224058238	WCIPHPZVZQHWIQ-QFIPXVFZSA-N	523.655	3.486	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	224450669	FXBLXAHTCHXFGN-UHFFFAOYSA-N	631.817	3.137	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225038058	HDMLLNYDYUEZRO-VQTJNVASSA-N	506.644	3.079	0	40	KGAB	
CCOc1ccc(-c2noc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)n2)cc1	225503123	SPMWHRYQGJZFPS-UHFFFAOYSA-N	514.604	3.203	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225650880	WTHNLXHYPDZEOJ-PGRDOPGGSA-N	537.654	3.331	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccccc2)cc1	408615077	LPDDCBYTMRKKAH-QFIPXVFZSA-N	523.611	3.438	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408690588	WAIBEQNOHGGRTO-NPFQBASJSA-N	508.958	3.249	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c1	408927300	UZJLEFUAMBJTSM-UHFFFAOYSA-N	533.628	3.218	0	40	KGAB	
COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(N(C)C)cc2)ccc1OC(C)=O	409374919	BPZZBIYNPLQPBU-VSGBNLITSA-N	652.609	3.095	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN(C)CCOC)cc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643585336	ZWPBEJJAEALPJK-LQJZCPKCSA-N	671.839	3.318	0	40	KGAB	
COc1ccc(CCNC(=S)N(CCN2CCOCC2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1OC	878884	HTBPRBIGEVQEGI-UHFFFAOYSA-N	538.714	3.414	0	40	KGAB	
COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC(C)(C)C)c1ccncc1	6281366	DUMBWFDZEHUWPN-QHCPKHFHSA-N	503.563	3.334	0	40	KGAB	
O=C(COC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1ccccc1)Nc1ccccc1	8693808	RBOIWCBJNIHPBQ-XMMPIXPASA-N	547.564	3.425	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(OC(C)=O)c4)c(=O)n32)cc1	8834806	ISKOHGRYYXFEPN-MGSPXPDISA-N	506.580	3.121	0	40	KGAB	
O=C(Cn1c(=O)c2sccc2n(CC(=O)Nc2cc(Cl)ccc2Cl)c1=O)NCc1ccco1	9598855	MDOIULQAEJFBMD-UHFFFAOYSA-N	507.355	3.080	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1	12477747	PSJBXHQZVRNQDN-NOZRDPDXSA-N	520.634	3.321	0	40	KGAB	
CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2C)cc1	12529936	IUUPYVVEWMSESU-UHFFFAOYSA-N	502.622	3.001	0	40	KGAB	
CCn1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1	13129897	HTPCIGTZEIFHON-UHFFFAOYSA-N	500.602	3.453	0	40	KGAB	
COc1ccccc1-c1nc(S(=O)(=O)c2ccc3c(c2)OCCO3)c(NCCCN2CCOCC2)o1	13724411	IKEULKVFOUDNDD-UHFFFAOYSA-N	515.588	3.088	0	40	KGAB	
Cc1cc(C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)n1CC(F)(F)F	16044232	BMQBZTXWJIZLNF-UHFFFAOYSA-N	516.538	3.047	0	40	KGAB	
Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2	70700374	JSNHQROVSNMCLC-WENIATCFSA-N	545.979	3.246	0	40	KGAB	biogenic
CCCCN(C(=O)c1cccc(S(=O)(=O)N(CC)c2ccccc2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	95570837	BQYYQXYBLAQRDF-UHFFFAOYSA-N	541.674	3.437	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1	100294144	MAVPGTYEAJGLRC-RJDSNXINSA-N	534.034	3.236	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C2CCCCC2)cc1	100380935	GNFPUHYFSSHAIZ-UHFFFAOYSA-N	626.823	3.074	0	40	KGAB	
CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	100468871	DKVCNEPXDYTXSA-NRFANRHFSA-N	533.519	3.000	0	40	KGAB	
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(N(C)C)cc5)[C@H]34)[C@@H]2C1=O	101175015	DOHQHOWTYQATKV-JKOQSOILSA-N	527.668	3.085	0	40	KGAB	
O=C(NC12CC3CC(CC(C3)C1)C2)c1nnn2c1Sc1c(C(=O)NC34CC5CC(CC(C5)C3)C4)nnn1CC2	103582934	QIYKSHCZXNYEEX-UHFFFAOYSA-N	548.717	3.432	0	40	KGAB	
COc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC	106763225	XDYIAJGTVHIOAV-HMAPJEAMSA-N	525.583	3.380	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc2c(c1)OCO2	108094587	XVEXAZDCWIALPE-UHFFFAOYSA-N	538.003	3.274	0	40	KGAB	
COC(=O)[C@H](C[Sn](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)Cc1ccccc1	195778110	NJRODAHAKXSSRJ-ZWACTXNCSA-N	570.277	3.057	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223214538	RRFNLVQOKHNRLV-IBGZPJMESA-N	504.411	3.452	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224037259	QMIDBHNXVWKLJA-GOSISDBHSA-N	509.072	3.285	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225557858	AFGFVSWADDDLPK-RUZDIDTESA-N	511.619	3.286	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408861391	RKWLNASVGRQEBD-MFISQUFLSA-N	610.692	3.143	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	408922372	DMOKJOQPBNWQRK-OFCKJYIJSA-N	550.633	3.137	0	40	KGAB	
Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)[C@H](O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1	504134279	ZPNNSMMTNANTMX-LVPKLHHISA-N	628.814	3.345	0	40	KGAB	
Cc1ccc(S(=O)(=O)Nc2ccc(N([C@@H]3CS(=O)(=O)C[C@@H]3O)S(=O)(=O)c3ccc(C)c(C)c3)cc2)cc1C	575422571	NIWJFMHAUPHULB-FTJBHMTQSA-N	578.734	3.074	0	40	KGAB	
O=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2NCc2ccccc2)c1	575426287	QKHKICGHHGHLAW-XZOQPEGZSA-N	549.070	3.185	0	40	KGAB	
COCCOc1cccc(CNC(=O)[C@@H]2CCC(=O)NCCCCCOc3ccc(Cl)cc3C(=O)N2)c1	643570985	POJBIZRZHBZGLY-QHCPKHFHSA-N	532.037	3.239	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)C2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1	2694330	JOZIDBBUTPYTAG-UYAOXDASSA-N	510.037	3.461	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	8456294	AGJCGPSSIDEYTI-CNSVBDKNSA-N	560.413	3.412	0	40	KGAB	
Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)c12	12542022	XAYZXRMYECPZRC-NRFANRHFSA-N	518.595	3.198	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccccc1C(=O)N(C)Cc1ccccc1	13007440	MXMPDGZHLJRTBD-UHFFFAOYSA-N	523.611	3.313	0	40	KGAB	
CCC[C@H](c1nnnn1CCOC)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	13499415	QDLRJFXSCVMNJH-HSZRJFAPSA-N	504.591	3.476	0	40	KGAB	
Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1	19940595	ZPOHPFQLKFAJSS-DHLKQENFSA-N	503.582	3.053	0	40	KGAB	
Cn1c(=O)n(C)c2cc(NC(=O)C3CCN(S(=O)(=O)Cc4c(Cl)cccc4Cl)CC3)ccc21	26109325	QZKTUVMUJPUAIQ-UHFFFAOYSA-N	511.431	3.364	0	40	KGAB	
O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccccc1Cl	59781933	OWISHIBLANGKIE-HHHXNRCGSA-N	560.098	3.403	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	97966453	PZCQSXKQMZJPEJ-JBDHCHCMSA-N	608.669	3.446	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	100726323	PQVKARFQXMCWON-QCHPHUCNSA-N	526.636	3.492	0	40	KGAB	
CCCCn1c(CCC(=O)OCC(=O)Nc2ccc(C)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	103061036	IMMOTWXOVAJUMI-UHFFFAOYSA-N	542.658	3.280	0	40	KGAB	
CO[C@H]1[C@@H](OC(C)=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@]3(O)C2)[C@@H]1OC(C)=O	123352012	QTKBDFJFNUTVKR-KBAWBWHPSA-N	634.763	3.367	0	40	KGAB	
COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c(OC)c1OC	139977958	MYTNOKALQBFGNG-UHFFFAOYSA-N	541.464	3.333	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	140071084	MCFABBNNESTYQS-UHFFFAOYSA-N	570.531	3.414	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	222747271	QHOLVERYNNZGJX-AREMUKBSSA-N	537.638	3.207	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222898138	OYPVCBFCHSVXEF-OAQYLSRUSA-N	539.654	3.105	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223645436	SSJWRESHMMSYOI-HSZRJFAPSA-N	519.664	3.192	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223861136	ZWGDPKPSWDABMB-HNNXBMFYSA-N	544.457	3.084	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224036398	ZEEGUBZINIOWEO-MRXNPFEDSA-N	524.039	3.167	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224530932	VMJSJBZADKBSLO-JOCHJYFZSA-N	519.664	3.049	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224543086	RZHWPWQSAWWFEK-XMMPIXPASA-N	519.639	3.467	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225077483	QIIKBVQEIWBZCO-NHCUHLMSSA-N	531.675	3.254	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225297421	ITCFLJMOVXATLV-CABCVRRESA-N	526.442	3.470	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225452962	LYBIMQVICRNQTA-HNNXBMFYSA-N	530.872	3.340	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225536658	CGOISTIHFLAJJZ-GBXCKJPGSA-N	503.665	3.492	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(I)c1OCc1ccccc1F	408590758	HTSTUJFDOVCBCN-LZYBPNLTSA-N	540.285	3.385	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1	408593908	OVYSSQURXWNSRV-UHFFFAOYSA-N	526.995	3.192	0	40	KGAB	
COc1ccccc1NC(=O)COC(=O)[C@@H](C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	408682763	LOFCJZONRHVWBU-HSXQVLTLSA-N	510.546	3.458	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(N)=O	408977889	KJRRIJRIWAARMH-DRBQYUEGSA-N	628.707	3.154	0	40	KGAB	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@@H]43)[C@H]21	524731789	KOSPGGWCHZPOFX-HGILMJBDSA-N	558.635	3.068	0	40	KGAB	biogenic
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)ccc1OCCn1cnnc1	585282774	NYNXHLIQIUPJEC-AHWVRZQESA-N	517.026	3.013	0	40	KGAB	
Cc1noc(C)c1CCC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](C(C)C)NC(=O)C1	643555911	BLZFODHANJOJMN-JOCHJYFZSA-N	519.042	3.449	0	40	KGAB	
CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)NC(=O)c2ccccc2OC[C@H](CC(C)C)NC1=O	643565828	OVBLBHWBKMUSLV-MHPCNUQMSA-N	633.790	3.068	0	40	KGAB	
COc1cc(CN2CCC3(CCCn4cc(nn4)COc4ccccc4CNC3=O)CC2)cc2c1OCCO2	643568992	ZFVLCJNNTZUYPN-UHFFFAOYSA-N	533.629	3.329	0	40	KGAB	
CN1CCC(CNC(=O)Cc2ccc3c(c2)CN(Cc2ccccc2)CC(=O)NCCCCCO3)CC1	643573452	WELMFWJIVLRGAU-UHFFFAOYSA-N	506.691	3.368	0	40	KGAB	
Cc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(C)c1	3170875	LTGRXDRMSOYDCW-UHFFFAOYSA-N	551.596	3.364	0	40	KGAB	
O=C(COC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2	3272418	CCIQQBLCPCVMLZ-QHCPKHFHSA-N	522.579	3.318	0	40	KGAB	
COc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(O)c2)cc1	6134566	MMAOUJCQMYABBH-NRFANRHFSA-N	511.604	3.089	0	40	KGAB	
COc1ccccc1N1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)CC1	9152480	RIEHDHRAVFHMPR-UHFFFAOYSA-N	500.584	3.446	0	40	KGAB	
CSc1ccc(Cl)c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1	12528860	XPQJERWGVSBJQI-UHFFFAOYSA-N	512.053	3.172	0	40	KGAB	
Cc1ccc2[nH]cc(CCNC(=O)c3nnsc3NC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c2c1	33436083	BAQYVJLVVZOLJV-AEFFLSMTSA-N	517.615	3.113	0	40	KGAB	
CSCC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC[C@H]1CCCO1	38140290	VFAWLHPUAWSITG-PCWBSFAKSA-N	532.666	3.171	0	40	KGAB	biogenic
Cn1cc(C(=O)Nc2ccc3c(c2)CCC3)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1	49400436	AILDOKVQJRPUPI-UHFFFAOYSA-N	500.024	3.325	0	40	KGAB	
CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cc1	97980212	NQVGKVPYUWQIDF-JWGURIENSA-N	522.608	3.373	0	40	KGAB	
O=C(Cn1c(=O)n(CC2CCC(C(=O)NCCc3ccccc3)CC2)c(=O)c2ccccc21)NCc1ccco1	97986789	ZGWHDNXBGSVNJL-UHFFFAOYSA-N	542.636	3.238	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)cc1OC	100277842	DUESVVRMQGYAOP-DFBJGRDBSA-N	566.640	3.077	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H](c2ccco2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1	100330665	WPHALTAUFLRIOW-HXUWFJFHSA-N	525.612	3.187	0	40	KGAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(S(C)(=O)=O)ccc21	100872795	SNIBNFHAZJOUSH-IZHYLOQSSA-N	551.712	3.059	0	40	KGAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N([C@H](C(=O)O)C(C)C)C(=O)[C@H]12	101175356	KSBZEHSLYUXFIO-SVIHJHSYSA-N	514.625	3.028	0	40	KGAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N([C@@H](C(=O)O)C(C)C)C(=O)[C@H]12	101175359	KSBZEHSLYUXFIO-UCRVBELISA-N	514.625	3.028	0	40	KGAB	
Cc1cc(C(=O)COC(=O)CNC(=O)c2ccc(Br)o2)c(C)n1C[C@H]1COc2ccccc2O1	103069580	LIIHLQQIZZHTBR-INIZCTEOSA-N	531.359	3.456	0	40	KGAB	
Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)c12	103133230	DMOGEKHWZGRSHH-SFHVURJKSA-N	524.624	3.260	0	40	KGAB	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3cccc(OCC(=O)O)c3)c2=O)=N1	108993792	YKNOPDIPWVOMED-MTCPJELPSA-N	526.998	3.304	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223343887	QQOXXCNDEGMBBT-HXUWFJFHSA-N	516.447	3.321	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224039090	WDYOZETVAQWWRI-IBGZPJMESA-N	527.643	3.096	0	40	KGAB	
O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224437850	HNLKMEVQRVWZND-UHFFFAOYSA-N	628.556	3.405	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224760216	QOGDCAZIOWHZNV-QHCPKHFHSA-N	506.644	3.018	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225034954	UPRXZBHYUFWETQ-FQEVSTJZSA-N	511.644	3.412	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225389873	YUGVCDPXWXOICE-CQSZACIVSA-N	505.946	3.288	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1	245230257	OIAMYOZQFUGTDR-LDTWXCKZSA-N	521.639	3.227	0	40	KGAB	
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	256006625	VIMWCJCTUPAQBQ-ONJQCEQUSA-N	611.624	3.001	0	40	KGAB	in-vitro
CN1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CCCN(S(=O)(=O)c3ccc(F)cc3F)C2)CC1	257242943	IEVJAECQPRQPTP-RUZDIDTESA-N	525.593	3.118	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)C2)cc1Cl	260734253	HDVYNJLHZTVMHC-KRWDZBQOSA-N	536.079	3.443	0	40	KGAB	
COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c1	260775622	HTTSNSGXAWCKCE-GOSISDBHSA-N	522.067	3.445	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	260869547	ATMPXTVRDAXQGT-UGKGYDQZSA-N	519.664	3.192	0	40	KGAB	
CCOC(=O)COc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC	408770343	WIZRUZNLQBUKAY-BHSBJAHRSA-N	577.080	3.464	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1	408841727	KFVOKYSOSHFQEJ-GLSAMTQTSA-N	536.606	3.051	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccs2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1	408841928	MJYKTKKTQFDZAR-QUYTYNJFSA-N	512.609	3.103	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cn(C)c5ccccc45)c(=O)n32)cc1OCC	408941002	JGFUMTRLMNAQKI-TZPPZLRXSA-N	517.607	3.307	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	409150924	FBDWKMLYZLIWJL-ZRXICNQRSA-N	669.756	3.190	0	40	KGAB	
Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[C@@H](CN4Cc4ccc(Cl)c(F)c4)NC3=O)O2)cn1	514287606	QDGSHXDODVIGRT-JJZOFQSHSA-N	612.102	3.060	0	40	KGAB	
CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2CN(C(=O)CC(C)(C)C)CC3=O)CC1	514287692	YTRJGIXGXUSGKI-JZODFCAHSA-N	524.706	3.029	0	40	KGAB	
CC(=O)N1CCN(Cc2ccc(OCCCN3CCCCC3=O)cc2)C[C@@](O)(COc2ccc(C)cc2)C1	585280355	NEGDPRKNXNXGKZ-PMERELPUSA-N	523.674	3.251	0	40	KGAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)CCn3ncc4ccccc43)CCO2)ccc1Cl	585284114	HBGDHQUQOSHQRM-GDLZYMKVSA-N	554.091	3.229	0	40	KGAB	
O=C(CN1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)NCc1cccc(F)c1	1615125653	FYXSMWUCMFLGFM-ZXRKZBAXSA-N	576.713	3.123	0	40	KGAB	
Cc1ccc(NC(=O)CN2CCC[C@@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)c(C)c1	2037879853	UHUNEWFFLUGASY-LJAQVGFWSA-N	504.631	3.209	0	40	KGAB	
CN1C(=O)C(Cc2c(Cl)cccc2Cl)(CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)C(=O)N(C)C1=S	2110593	NWAGSDVYYITWJG-HZPDHXFCSA-N	533.481	3.019	0	40	KGAB	
C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)c3ccc(F)cc3)nc1[C@H]2CC(=O)N1CCOCC1	4222155	VAJSUXGJBOQYFQ-BWSFKYGTSA-N	531.650	3.199	0	40	KGAB	biogenic,in-vitro
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)cc1	7060738	AGUIYLIWDLPVFW-AMGIVPHBSA-N	590.662	3.204	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@H](C(=O)NC(C)(C)C)c3ccc(O)cc3)n2)o1	12477693	FZEYGKKDBKQKCT-QHCPKHFHSA-N	504.547	3.342	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cc(C)ccc2C)CC1	12582209	TVTSIESZXBBQMU-UHFFFAOYSA-N	502.589	3.063	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ccc(F)cc2)CC1	22246913	STJAREJQODFWGH-DEOSSOPVSA-N	511.619	3.381	0	40	KGAB	
COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=S)N2CCN2CCOCC2)cc1	33355241	BTJKOIJJZGXKJC-OAQYLSRUSA-N	564.586	3.155	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(S(N)(=O)=O)cc2)cc1O	100292976	YUVBPBPPEHDNMG-MUUNZHRXSA-N	592.678	3.016	0	40	KGAB	
O=C(Cn1cc(I)c(=O)c(I)c1)OCc1nc2ccccc2s1	102275519	FZXLZMXVCIMZBA-UHFFFAOYSA-N	552.131	3.411	0	40	KGAB	
COc1ccc(C(=O)N[C@H](C(=O)OCCCOC(=O)[C@H](NC(=O)c2ccc(OC)cc2)C(C)C)C(C)C)cc1	102896075	OKGPWPOIMVJJQQ-PLQXJYEYSA-N	542.629	3.389	0	40	KGAB	
C[C@@H]1CCc2c(sc3nc(SCC(=O)N(C)[C@H]4CCS(=O)(=O)C4)n(-c4ccccc4F)c(=O)c23)C1	103134871	JGKPTIPNDSVVMI-CABCVRRESA-N	535.688	3.449	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223018883	ULJDFUJBVNPJGV-IBGZPJMESA-N	553.523	3.232	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223206692	WDXBBFFCNKRMEN-QFIPXVFZSA-N	531.675	3.254	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223391988	OWSIVYWYPVTSNH-GOSISDBHSA-N	516.447	3.321	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCC2)cc1	223812750	VFVTYINCAUUYSN-FQEVSTJZSA-N	518.655	3.223	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)c2)cc1	224338478	NRGLLSNFDLMNGL-UHFFFAOYSA-N	557.694	3.413	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224616898	DTIFBRMCIGLQAG-XMMPIXPASA-N	545.702	3.379	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2ccccc2)cc1OC	225033734	GSXUTMVTAXEIQO-UHFFFAOYSA-N	513.597	3.451	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	225218795	LFDCFZLOUDMEBF-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225391327	LWWFYRRPNXSJMF-AWEZNQCLSA-N	516.845	3.032	0	40	KGAB	
O=C1CCCN1CCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCCCC2)C1	257258491	KUFLKSGTBFVBJZ-UGKGYDQZSA-N	520.468	3.460	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc(C(=O)OC)c1	408609292	MVDVDLAXTBUDHH-UHFFFAOYSA-N	540.594	3.141	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1	408701745	DXVRJEOFXCOXJQ-UHFFFAOYSA-N	545.639	3.078	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	408988919	SPSGVGKBJKIUBW-ZVANETARSA-N	587.448	3.033	0	40	KGAB	
COc1ccc([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	409024486	YTZRRVLWRAZQDG-XIUMZQBMSA-N	544.633	3.186	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(I)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037136	SGNAKPJCESJRIC-AOLPSBPOSA-N	662.502	3.353	0	40	KGAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC(=O)O)c(Br)c3)c2=O)=N1	409037355	NJHXWIUDQPEUHG-BHSBJAHRSA-N	557.422	3.024	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@H]1c1cccs1	409161563	VRVZLQGYXMFTMU-WALVNQSHSA-N	581.716	3.260	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4cccc(F)c4)c(OC)c3)C2=O)o1	409398727	CFCQPNJCWKXDJQ-GRSHGNNSSA-N	523.473	3.324	0	40	KGAB	
COCCOc1cc(CN2CCC3(CC2)C[C@H](N(C)C(=O)OC(C)(C)C)[C@@](C)(O)CO3)ccc1OC	585270694	PHKSSKDWDVWDIN-OZXSUGGESA-N	508.656	3.462	0	40	KGAB	
CC(C)c1nnsc1CNC(=O)[C@@H]1CCC(=O)NCCCCCOc2ccc(Cl)cc2C(=O)N1	643570786	LKJLMBMEJJRCDK-KRWDZBQOSA-N	508.044	3.189	0	40	KGAB	
COc1ccc(OCCNC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)CC(=O)N[C@@H](C(C)C)COc3ccccc3C(=O)N2)cc1	643577884	IDDDQZARXIXTFG-XZWHSSHBSA-N	630.742	3.331	0	40	KGAB	
O=C(c1ccc(F)cc1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643577981	KNCSXGGCMPDGPY-IZZNHLLZSA-N	512.622	3.389	0	40	KGAB	
O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1	1325829	FFDBXEIDLUAEBY-UHFFFAOYSA-N	506.675	3.028	0	40	KGAB	
COC(=O)c1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	1442250	FHNAEWLRCLGCMD-JOCHJYFZSA-N	510.568	3.245	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1cccs1	2071013	FYTSRBFNSFQQGM-WVWKGNOCSA-N	512.609	3.184	0	40	KGAB	
COc1ccc(C2(CNC(=O)c3ccc(O[C@@H]4O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(OC)c3)CCCC2)cc1OC	8400360	VTKCBULVLGVOEO-OXIIUWEWSA-N	715.749	3.416	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	8443359	GQFQLKVNXCMYFV-IDQDRXHYSA-N	574.396	3.132	0	40	KGAB	
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)Nc2ccc(F)cc2)CC1	8917845	MDTPKYKICLONLN-UWJYYQICSA-N	506.619	3.447	0	40	KGAB	biogenic
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN=C1SCc1ccc(C(F)(F)F)cc1	9381094	RWHKSSCAENCHBO-UHFFFAOYSA-N	513.563	3.472	0	40	KGAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(C)o2)c1	12472892	FDNZITCZDAVWLX-JOCHJYFZSA-N	519.583	3.439	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NC[C@@H]1CCCO1	12887173	LZHWTBSLFVCYEU-HITXAYFKSA-N	514.626	3.464	0	40	KGAB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)C1	13147844	HUKHCSSTQLTGLU-OALUTQOASA-N	505.662	3.390	0	40	KGAB	
COc1ccc([C@H]2CC(=O)c3cnc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc3C2)cc1OC	19899756	LCRZFMWJJWBBKN-HXUWFJFHSA-N	502.571	3.457	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccccc2)c1	20234116	HDYMSCHFYGCENZ-UHFFFAOYSA-N	525.627	3.257	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(NS(C)(=O)=O)ccc1Cl	20489366	MHDAHTDQLZGZPQ-UHFFFAOYSA-N	502.014	3.147	0	40	KGAB	
Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)C2=O)cc1	32992689	WFWBIYNKULVCOR-UDCNLSRBSA-N	512.632	3.067	0	40	KGAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O	59923854	BDJSDOMFJBTHJR-OAQYLSRUSA-N	535.623	3.217	0	40	KGAB	
CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)CC2)cc1	66157523	DICDFHLQCPUFHH-IBGZPJMESA-N	570.133	3.021	0	40	KGAB	
CCOc1ccc(C[C@]2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)NC(=O)N(c3ccccc3)C2=O)cc1	70669794	HHGLGWBDWWOZDR-UDKTZTBJSA-N	540.620	3.178	0	40	KGAB	biogenic
CCCOc1ccc(Cc2nn3c(=O)/c(=C\c4cc(Br)c(OC(C)=O)c(OC)c4)sc3nc2=O)cc1	97971831	RHHZPEIFWWNGMA-FYJGNVAPSA-N	572.437	3.135	0	40	KGAB	
O=C(NCC(=O)N(Cc1ccc2c(c1)OCO2)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1cccs1	100414866	RRLWZDIQOOHAJR-RLWLMLJZSA-N	535.622	3.272	0	40	KGAB	
Cc1c2c(cc(=O)n1N1CCOCC1)[C@H](C(=O)Nc1ccc(Cl)cc1)NN(c1nc3ccccc3s1)C2=O	100431021	DEIGIVRLAATLJT-HSZRJFAPSA-N	551.028	3.233	0	40	KGAB	
CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccc(Cl)cc3)c2=O)=C(C(=O)OCC)[C@@H]1c1ccc(Cl)cc1	100688244	IPOZMEPMBZGRFY-HJDVLLJCSA-N	545.444	3.247	0	40	KGAB	
O=C(NCc1ccccc1)c1cccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1	103055545	HKNMOPOQUDAGCN-UHFFFAOYSA-N	528.030	3.182	0	40	KGAB	
CC1(C)O[C@H]2O[C@H]([C@@H](COC(=O)CNC(=O)OCc3ccccc3)OC(=O)CNC(=O)OCc3ccccc3)[C@@H](OC(=O)CNC(=O)OCc3ccccc3)[C@H]2O1	150432064	UWNHGNFQFGCESF-TZSSOXBPSA-N	793.779	3.009	0	40	KGAB	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O	163671760	AKBQIUPJJGKPLY-INXIJHHYSA-N	858.714	3.301	0	40	KGAB	biogenic,in-vitro
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222425361	FZAKVSTXXDUPDX-NRFANRHFSA-N	537.638	3.125	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NCCCOC(C)C)cc1	222948417	RUPBCODPCGNWIH-QFIPXVFZSA-N	547.718	3.275	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223205199	ZFCIXVDEXCMTBI-OAQYLSRUSA-N	517.648	3.212	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223814500	WTKLAPBOMZVNQX-HSZRJFAPSA-N	506.644	3.162	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(CN4CCOCC4)cc3)Oc3cc(C)ccc32)cc1	224573917	YEWLPGNNWZPQNM-NDEPHWFRSA-N	535.666	3.408	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224580959	AKCWVQMCDWUQIJ-HSZRJFAPSA-N	531.675	3.459	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1	224602943	HNLULUNVJFFLRS-UHFFFAOYSA-N	558.063	3.038	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224907879	PJRCTNSDOIKIQE-HNNXBMFYSA-N	526.442	3.472	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225591354	GRMRVVOKSVWIRI-AREMUKBSSA-N	540.661	3.133	0	40	KGAB	
O=C(NCCSc1nc(-c2ccccc2)n[nH]1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	226077582	CGFUWJZDCYPCPS-QGZVFWFLSA-N	506.053	3.434	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cnccc3NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)cc2)C[C@H](C)O1	227745200	NBBYESGCZCUTMK-BJESRGMDSA-N	671.798	3.182	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260804097	QZLINADRCLIJMY-HXUWFJFHSA-N	503.665	3.144	0	40	KGAB	
CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(I)c1OS(=O)(=O)c1ccccc1	409069032	VNPHOUOVHCUNGN-UHFFFAOYSA-N	546.335	3.187	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccccc1OC	409097436	MICSXNCLDXPMKH-AYUOYKRBSA-N	557.676	3.103	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC)c3OCC(=O)O)c(=O)n2[C@H]1c1ccc(OCC)cc1	409192752	AKPSQMHRIGVSNO-DIXABZHVSA-N	566.632	3.059	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(I)c1OCC(=O)OC	409240072	OGCYNHSKBXEGTQ-XNTDXEJSSA-N	535.356	3.315	0	40	KGAB	
CN1CCN(C(=O)CCn2ccc(C(F)(F)F)n2)CCOc2ccccc2Oc2ncccc2C1=O	643589748	ZNBUGNYHJROOPW-UHFFFAOYSA-N	503.481	3.473	0	40	KGAB	
COc1ccccc1-n1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccc(NS(C)(=O)=O)cc1	6088962	OLMJVCJBGPKHII-UHFFFAOYSA-N	531.645	3.205	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)Cc3ccccc3Cl)n2)cc1OC	6133969	IDKZRTNOIKXYEY-UHFFFAOYSA-N	515.014	3.202	0	40	KGAB	
CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N(CC)CC)cc3)o2)n1	6512060	LXZFRXPHCMPWFC-UHFFFAOYSA-N	539.661	3.060	0	40	KGAB	
COc1cc(OC)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2cccs2)c1	6905903	HGWBLCLJWAFFBI-FQEVSTJZSA-N	529.644	3.350	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	8399858	FNURAVWZLJEEFB-LRNOEHBCSA-N	598.681	3.009	0	40	KGAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1	9445182	GHXIAMYFLQPAFA-UHFFFAOYSA-N	516.626	3.017	0	40	KGAB	
Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)cc(N2CCOCC2)c1	44460355	AHMHIFXJPSHHPH-UHFFFAOYSA-N	502.554	3.280	0	40	KGAB	in-vitro
Cc1ccc(CN(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1	59837884	MLEZRHUSQZFVQY-UHFFFAOYSA-N	599.775	3.448	0	40	KGAB	
COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccccc2)c1	59853644	LVDBLQLKJKFNKT-UHFFFAOYSA-N	553.622	3.120	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1	59923969	XALOGJUKNOYEMP-UHFFFAOYSA-N	549.715	3.359	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)[C@@H](C)Oc3ccc(CC)cc3)n2C)cc1	197917535	UBQNYXUMLIDSPU-QGZVFWFLSA-N	525.631	3.369	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222448657	DUMSKJMNTJNLGC-JOCHJYFZSA-N	506.644	3.079	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	222449872	PTUYPRCZQUKAGM-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223240604	AAGLUGVCCDVDLT-HSZRJFAPSA-N	503.665	3.492	0	40	KGAB	
COC(=O)c1c(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)sc2c1CCCC2	223245532	ZTJLKOLMTXJEQY-UHFFFAOYSA-N	522.645	3.014	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223769651	JBPWWXSEMXDXGM-AREMUKBSSA-N	563.676	3.396	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224128378	FHTNWFMMJDPWPX-QHCPKHFHSA-N	531.675	3.336	0	40	KGAB	
COc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)cc1OC	224361044	VELJNSNDBHPFMA-UHFFFAOYSA-N	617.746	3.269	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224660050	LNRPVJJMSKYNBS-HNNXBMFYSA-N	501.983	3.326	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224736716	KIMQAJPATDAASK-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224933108	AFFWEFJGKZUFDK-MRXNPFEDSA-N	558.484	3.474	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225106314	BRDLOGKHAKAQOF-VQTJNVASSA-N	519.664	3.110	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225183995	QSCVUXMJQQJSPG-QZTJIDSGSA-N	540.082	3.455	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225213147	TZZFXTGOMJKISL-NRFANRHFSA-N	538.066	3.211	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2cc(C)ccc2OC)c1	226057138	KRRMQNNNFNBTCY-UHFFFAOYSA-N	547.655	3.063	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1	226083510	NWTKEQORCHYBCA-MRXNPFEDSA-N	544.493	3.047	0	40	KGAB	
CC(=O)N(c1cc(Cl)c2nc(C)cc(C)c2c1Oc1cccc(C(F)(F)F)c1)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	247932884	RHNMDQHAVPGPHR-JYBMQGPYSA-N	570.948	3.469	0	40	KGAB	biogenic,in-vitro
COc1ccc(CN(C(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260768940	FXAOADIDIDTSFE-HXUWFJFHSA-N	561.701	3.345	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2	260804913	QKFMSMSAYGFZND-OAQYLSRUSA-N	543.686	3.480	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	261014400	HGURIGJNTCBDHN-MSOLQXFVSA-N	510.056	3.447	0	40	KGAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)cc(C(=O)OC)c1	408597370	YWRHNRXCIHPMCV-INIZCTEOSA-N	518.588	3.277	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408777468	AAEAUKWQHDWMNP-ZMUHTPIZSA-N	517.376	3.406	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408927206	OUXPBQDSWQZAGV-OFCKJYIJSA-N	556.596	3.379	0	40	KGAB	
CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2cc(I)c(OCC(=O)OC)c(OC)c2)C1=O	409207661	ZRCRUQDEAOLQCS-SHLUWWQESA-N	563.366	3.230	0	40	KGAB	
Cc1nc(C2CCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)CC2)no1	643558124	CWSAXIJIJKESIO-UHFFFAOYSA-N	509.651	3.088	0	40	KGAB	
O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C(=O)c1ccccc1)CC2=O)NCCN1CCCC1	958317854	TUYHWJRQXJZXLB-SVBPBHIXSA-N	544.696	3.344	0	40	KGAB	
COc1ccc(-c2nc(SCC(=O)Nc3c(C)cc(C)cc3C)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	11758128	OPBYFAYCOZBILL-UHFFFAOYSA-N	505.600	3.359	0	40	KGAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCCN1CCCCCC1	13673254	VTDASWRZUNAGTM-UHFFFAOYSA-N	505.612	3.175	0	40	KGAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1CCc1ccccc1	15959590	WUFRNNBYKIXAKC-KYALDGGBSA-N	501.970	3.251	0	40	KGAB	biogenic
O=C(Nc1ccccc1F)[C@@H]1[C@@H]2C(=O)N(Cc3cccs3)[C@@H](C(=O)NCc3ccccc3)[C@]23C=C[C@H]1O3	33939878	LQXVQUQYORGGFS-AEQXRQRWSA-N	517.582	3.493	0	40	KGAB	
O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	36247956	DLLWHYPYPMNOST-CAEZZUPXSA-N	524.477	3.479	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	59852772	UGGPGXHAVLQRRB-UHFFFAOYSA-N	536.459	3.191	0	40	KGAB	
COc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)cc1Cl	72332026	NKOKBXHEXFQHSV-UHFFFAOYSA-N	524.961	3.269	0	40	KGAB	
CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(S(N)(=O)=O)cc4)nnc3c2c1-c1ccc(OC)cc1	98008280	MKANRYSBZVNUDZ-UHFFFAOYSA-N	551.606	3.199	0	40	KGAB	
COC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCOc1ccccc1[C@@H]1NC(=S)NC(C)=C1C(=O)OC	100926343	LJHOSNRFWCMFGD-GOTSBHOMSA-N	568.677	3.034	0	40	KGAB	
O=C(CSc1nc2ccccc2n1CC(=O)NCc1ccc(C(=O)O)cc1)NCc1ccc(C(=O)O)cc1	100928483	WTNIBHSWQGKXTE-UHFFFAOYSA-N	532.578	3.158	0	40	KGAB	
Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O	117415796	BJGXIHNHRIWKHA-DLGLWYJGSA-N	570.554	3.051	0	40	KGAB	aggregator
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	150428860	DWLPWSALROODSJ-UHFFFAOYSA-N	638.834	3.264	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222506604	XIOUBIOWYWZBHU-AWEZNQCLSA-N	505.946	3.288	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223970404	VOVLOPDUVIBGMA-RUZDIDTESA-N	531.675	3.388	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224305781	ZFGISGIBXKTTAE-NRFANRHFSA-N	518.035	3.351	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225156314	YVYVPXPYEBOAFL-SFHVURJKSA-N	538.066	3.211	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225156756	BPCSPNJPURZHEJ-QZTJIDSGSA-N	527.062	3.424	0	40	KGAB	
CCOc1ccc(-c2noc(CN(C)C(=O)CCCN(c3ccccc3OC)S(C)(=O)=O)n2)cc1	225446150	USLFMNUQNMBOKI-UHFFFAOYSA-N	502.593	3.349	0	40	KGAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)s1)c1ccccc1Cl	225662923	FISKSCUUQHZHCK-ZDUSSCGKSA-N	522.008	3.153	0	40	KGAB	
C[C@]12CC[C@H]([C@@](C)(O)C(=O)O)[C@@H]1CC[C@@]1(C)[C@@H]2CC[C@@H]2[C@]1(C)CC[C@H]1[C@@](C)(CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)CC[C@]21C	253532086	BSLRSZZCUIZWND-PZFGBQTBSA-N	652.866	3.081	0	40	KGAB	biogenic,in-vitro
O=C(CC1(COc2ccccc2)CCN(S(=O)(=O)c2cc3c(cc2Cl)OCCO3)CC1)N1CCOCC1	257305936	SSDZVSXUIYXBAZ-UHFFFAOYSA-N	551.061	3.210	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	260764554	UNGMULDIDCEBAN-GOSISDBHSA-N	510.056	3.365	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	261010385	UFXIJMGDDNKJSU-RTWAWAEBSA-N	503.665	3.410	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)C2)cc1OC	408556491	DCITVZNRCIIXQA-LJQANCHMSA-N	522.067	3.415	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	408604831	IMZDEZMDYLRXPS-UHFFFAOYSA-N	514.556	3.333	0	40	KGAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1	408654141	JSGJJSMUKPAGDV-INIZCTEOSA-N	550.395	3.481	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)NCCc2ccccc2)c1	408713664	JFBNKKHKLLOWMH-UHFFFAOYSA-N	528.583	3.272	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409039425	QZIITSWTYYYTSA-JAYSWQADSA-N	550.633	3.365	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2=O)=N1	409152806	GGSHOAJYZKXHSI-SVXDAGRPSA-N	628.751	3.401	0	40	KGAB	
Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)n2C)C(C)C)c1	409358460	UMPOECXXWVGSKA-XMMPIXPASA-N	550.685	3.454	0	40	KGAB	
O=C(Cn1nnc2ccccc2c1=O)Nc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cs1	2586535	PXVXPXJMOIUWBK-UHFFFAOYSA-N	544.618	3.305	0	40	KGAB	
O=C(COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2	3220494	QYJIKDWNNZOKDP-UHFFFAOYSA-N	509.496	3.065	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2snc(C(N)=O)c2N)cc1	7058905	ZQRPCOGNPPSPOH-DEOSSOPVSA-N	565.652	3.394	0	40	KGAB	
COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(OC)c(OC)c2)C1=O	12568019	GSXLTMZZVLIACX-HSZRJFAPSA-N	525.480	3.154	0	40	KGAB	
COc1ccccc1N1CCN([C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1	19826630	UEFUZKDMAALHIR-AMGIVPHBSA-N	529.645	3.231	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1	26111558	MZUNXGJHKSILQA-UHFFFAOYSA-N	533.716	3.474	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1	34921205	SGNHMOIAQMRHFS-XOYGFPHKSA-N	507.568	3.494	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	103786985	UMNCTBSMKBHTED-DLBLZJNESA-N	538.622	3.223	0	40	KGAB	
O=C(O)/C=C/C(=O)Nc1ccc(S[C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)cc1	112230337	GULSRWUEZWGICE-SCOAYWHSSA-N	522.320	3.295	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222868901	MYWWDVMVCWVASA-JOCHJYFZSA-N	519.664	3.110	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222910941	CUNMUULUIDDIQM-HNNXBMFYSA-N	577.872	3.264	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223218600	CCEUOEUOMQEGCA-QGZVFWFLSA-N	524.039	3.168	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223988969	ZZVJQMJIAOIEHT-QFQXNSOFSA-N	563.676	3.395	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(Cl)cc(Cl)c1	224367048	MHUWROAHLMYTAI-UHFFFAOYSA-N	564.513	3.129	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccccc2)c1	224543554	CPTLNWXCGQWZSL-UHFFFAOYSA-N	539.654	3.048	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224752833	AGGFDMHOOBJJJK-QFIPXVFZSA-N	521.655	3.488	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCC1	260804349	RJKKCVMQGOXJSI-HXUWFJFHSA-N	529.659	3.008	0	40	KGAB	
Cc1c(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C	408545895	PIIMMUXLBOUYKQ-UHFFFAOYSA-N	520.611	3.468	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	408690587	WAIBEQNOHGGRTO-GWQYDICWSA-N	508.958	3.249	0	40	KGAB	
O=C(CN1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O)Nc1ccc(F)c(Cl)c1	409217725	AQBPPGPESUNWAD-RGVLZGJSSA-N	533.965	3.392	0	40	KGAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)cc1OC(C)=O	409398645	FLWORBOGIVISIZ-CHHVJCJISA-N	507.293	3.246	0	40	KGAB	
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](NC)C(C)C)C(C)C	503971900	MFRNYXJJRJQHNW-SPFBDGOHSA-N	731.976	3.104	0	40	KGAB	
CCCCCC[C@@H]1C(=O)OC[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@H]1OC(=O)CC(C)C	584577538	RSVRVFJQIVFLJG-JBIZMDSKSA-N	534.606	3.092	0	40	KGAB	
CCc1nccn1CCCOc1cc(CN2CCN(C(=O)COC)C[C@@](O)(COc3ccccc3)C2)ccc1OC	585281171	WWQOZUXXMVVPOF-WJOKGBTCSA-N	566.699	3.024	0	40	KGAB	
Cc1ccnc([C@H]2CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)C2)n1	643558856	UKWYLFYBVBZFQW-VWLOTQADSA-N	519.690	3.495	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cnc2ccccc2c1	904040	LUHQQEQLSZSWLX-LSYYVWMOSA-N	566.597	3.492	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)cc1	2751100	AOGOYVRMBSXAMG-UHFFFAOYSA-N	504.597	3.406	0	40	KGAB	
NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc(NCc3ccccc3)c3ccccc3n2)cc1	2933022	AUIUYHKDHOJLLI-UHFFFAOYSA-N	507.641	3.340	0	40	KGAB	
Cc1cc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2cc1C	6321140	WZUZNENQISUUIO-SANMLTNESA-N	541.587	3.459	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	6601414	NBFBNBWKMCNAQI-REWPJTCUSA-N	555.632	3.041	0	40	KGAB	
CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C[C@@H]2CCCO2)cc1)c1nc2c(F)cccc2s1	9603993	GDGBHLJYEQIOQF-SFHVURJKSA-N	520.652	3.443	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)[C@H]1CC(=O)N(c2ccccc2OC)C1	13138393	LWPWSBALTRLSIH-SFHVURJKSA-N	501.605	3.260	0	40	KGAB	
Cc1ccc(NC(=O)Cn2nc3n(CC(C)C)c(=O)c4ccc(C(=O)NCC(C)C)cc4n3c2=O)c(C)c1	45943439	UYFJXCSUZFUUFC-UHFFFAOYSA-N	518.618	3.108	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)cc1	97990838	DGWFKJQXRSEKPY-UHFFFAOYSA-N	564.667	3.382	0	40	KGAB	
CC1(C)O[C@@H](C2CCN(S(=O)(=O)c3ccccc3Br)CC2)[C@@H]2C[C@@H]1C[C@H](O)[C@@]2(C)O	100277524	JVKYEVOXNSBMFL-RHCAJKBMSA-N	502.471	3.165	0	40	KGAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)cc1	100337393	RVJWTVGHWQFBKC-ZBLYBZFDSA-N	545.571	3.427	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4cccc5ccccc45)C3=O)cc2)C[C@@H](C)O1	103140154	AQGWCASSUGNQAL-FSQFJQELSA-N	550.637	3.043	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N3CCOCC3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	108451494	ZSOQNWFVEWNSHZ-CUNXSJBXSA-N	553.656	3.158	0	40	KGAB	biogenic
O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	108886649	KDULTWCRXYDCDB-UHFFFAOYSA-N	594.509	3.304	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1	222814300	LQLSVLPNJRSBFB-UHFFFAOYSA-N	512.953	3.048	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccc(Cl)c2C)cc1	224440325	IFWGQORFUCYEJJ-UHFFFAOYSA-N	622.165	3.368	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225250606	BTNRKFUDEKRWBY-IBGZPJMESA-N	553.523	3.396	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	225699531	MTRGODGKKQZTPA-SFHVURJKSA-N	584.533	3.422	0	40	KGAB	
CC(=O)N[C@@H]1[C@H](Sc2nnc(COc3ccccc3C)n2C2CCCC2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	248022693	MTORMZIRSIPPMN-OFGRGEMESA-N	618.709	3.029	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409164839	OLZWHSVQRAVQJR-YLKQWKBVSA-N	635.739	3.215	0	40	KGAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(O)c(I)c2)C1=O	409252378	SGMCSRNMSHHQDF-RIYZIHGNSA-N	572.153	3.299	0	40	KGAB	
COc1cc(C(=S)N2CCN(c3ccc(F)cc3)CC2)cc(Br)c1OCC(=O)N1CCOCC1	409264496	LQJMDMCTBGEHSC-UHFFFAOYSA-N	552.466	3.332	0	40	KGAB	
O=C(Nc1cccnc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	409336175	MUEKGJSJTLFMCC-LJQANCHMSA-N	507.353	3.215	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCc4cccc(C(=O)O)c4)c(OC)c3)C2=O)o1	409399495	JGJLQQMUAGZDOR-GRSHGNNSSA-N	536.493	3.454	0	40	KGAB	
CCc1nccn1CCOc1ccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)cc1OC	585272171	LPGWCQJFAZWMCJ-SSEXGKCCSA-N	536.673	3.316	0	40	KGAB	
Cc1noc(C)c1-c1ccc2c(c1)NC(=O)CN1CCN(S(=O)(=O)c3cccc(Cl)c3)C[C@@H]1CO2	1772594729	UZNKGEWPJMOXCC-LJQANCHMSA-N	517.007	3.318	0	40	KGAB	
COc1nc(=Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)nc(N2CCNCC2)[nH]1	1848349798	QJIMSJUUARCROQ-QFIPXVFZSA-N	661.091	3.430	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	2287474	HHRWEAHRRYFBRN-WLJFKGHSSA-N	512.609	3.184	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(Br)c3)c(=O)n2[C@H]1c1cccs1	6488122	DMUGQLZLSMSQHM-BXBHGGAKSA-N	505.415	3.328	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1	13148376	RVJCETSIYBYUQI-UHFFFAOYSA-N	527.647	3.097	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1	20005578	QFXGGTYXSDHUEC-QFIPXVFZSA-N	512.584	3.409	0	40	KGAB	
COCCCn1c(C)cc(C(=O)COC(=O)/C=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)c1C	24746508	QUFXUDQNVGIGSR-DKFQHHCZSA-N	512.028	3.099	0	40	KGAB	
O=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	38139404	BKDBKMIQFGPGMU-UHFFFAOYSA-N	540.613	3.275	0	40	KGAB	
CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccc(Cl)cc3)c2=O)=C(C(=O)OCC)[C@H]1c1ccc(Cl)cc1	100688243	IPOZMEPMBZGRFY-BIRYMOPTSA-N	545.444	3.247	0	40	KGAB	
Cn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2Cc2c(F)cccc2Cl)n(C)c1=O	101340788	RWHDWOCEHBDWCM-UHFFFAOYSA-N	531.419	3.250	0	40	KGAB	
CCOC(=O)Nc1ccc2c(COC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)cc(=O)oc2c1	103114460	MVFFIUNKILYMSM-UHFFFAOYSA-N	550.973	3.393	0	40	KGAB	
O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12	108522095	RIZPNLASTUJFMG-XPGKHFPBSA-N	523.501	3.298	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222535849	XMAKALUDURQFOQ-AUSIDOKSSA-N	547.674	3.302	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223299195	PUCBENOTYYQJFI-FQEVSTJZSA-N	516.447	3.321	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223484187	DDBDCKQWPZGMPN-VWLOTQADSA-N	569.655	3.487	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCCCC2)cc1)c1ccc2c(c1)OCCO2	224532480	LSBBZMPEGMMVEA-UHFFFAOYSA-N	501.649	3.306	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224585875	QOMRMAPLFBCPOW-DEOSSOPVSA-N	519.639	3.467	0	40	KGAB	
O=C(NCc1cccc(CN2CCOCC2)c1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	224736905	FVCWLGRTXCKUGN-UHFFFAOYSA-N	524.058	3.170	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	225217420	JNUZBEMKJUNSLT-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC)c(NS(C)(=O)=O)c1	225476599	MKQFWQYWDNHHKW-FCHUYYIVSA-N	501.634	3.087	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261026360	WOVLYMZIIZZBHI-ROUUACIJSA-N	540.082	3.455	0	40	KGAB	
Cc1ccc(Cl)cc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCCn3ccnc3)CC2=O)cc1	408576286	GIAWSQSXNCNLCP-IBGZPJMESA-N	509.994	3.422	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1	408593370	PKVLPBWXACEDGO-LZYBPNLTSA-N	519.304	3.102	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c2ccccc2OC)cc1	408629441	BGSLRIKLNUSVIY-OAQYLSRUSA-N	553.637	3.447	0	40	KGAB	
COc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408688426	WRBAAXRCCJPTNY-DNTUSOGLSA-N	510.546	3.458	0	40	KGAB	
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)C1=O	409106700	SSFWOULKNCADQL-OBUUQTRPSA-N	570.155	3.115	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	409164827	OILZCRRVXWXVFN-ZUCAMLDZSA-N	626.131	3.470	0	40	KGAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2	3272055	NUCQOYHGUDLCBU-UHFFFAOYSA-N	526.684	3.294	0	40	KGAB	
CCOC(=O)Nc1ccc2c(COC(=O)CCNS(=O)(=O)c3ccc(C)c(C)c3)cc(=O)oc2c1	3452452	PTDUTHFIPNMNMH-UHFFFAOYSA-N	502.545	3.390	0	40	KGAB	
O=C(CS(=O)(=O)c1ccccc1)N[C@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@@H]2C1	3840456	QXEKCXVZLXCGET-UUOWRZLLSA-N	521.570	3.008	0	40	KGAB	biogenic,in-vitro
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccco1	9193787	WXSLFSYYJYCONH-WXVAWEFUSA-N	501.587	3.441	0	40	KGAB	
CCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1	13101669	JIEYYYGZLRFRIC-SCTDSRPQSA-N	509.024	3.440	0	40	KGAB	
CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3C(=O)OC)[nH]c2=O)cc1	46016365	YVKAWGJCZYMKEQ-UHFFFAOYSA-N	515.613	3.463	0	40	KGAB	
CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(CCc3ccccc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1	98005911	OCVXEMJTCVBMOR-AREMUKBSSA-N	565.740	3.042	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1OC	100309753	JYWQCCOTZWPPEQ-KOSHJBKYSA-N	567.668	3.142	0	40	KGAB	
COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1	100341456	ADESJIDYEFRJHD-CUBQBAPOSA-N	595.649	3.044	0	40	KGAB	
COc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(C)cc2C)cc1N(C)S(=O)(=O)c1ccccc1	102415924	UISOHRHLLJBFDM-UHFFFAOYSA-N	531.656	3.444	0	40	KGAB	
O=C(O)C1CCC(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)n2c(=O)[nH]c3ccccc3c2=O)CC1	102899506	WNFIRIBROSHPPQ-DTFDPYIOSA-N	596.684	3.208	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCc2ccco2)cc1	222871327	OJAIFDWHTSPKRQ-IBGZPJMESA-N	515.607	3.383	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223231731	YNDYAWYEKBNDHC-RBUKOAKNSA-N	553.523	3.394	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223253051	KNAAGZYZGZNOOA-HHHXNRCGSA-N	536.698	3.384	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223437988	YYXSMYRSYREIJX-OAQYLSRUSA-N	503.665	3.412	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223850975	GRNLJCABHCNQKY-SFHVURJKSA-N	550.077	3.353	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224597587	UMQOKWSAEMQELU-QHCPKHFHSA-N	527.643	3.096	0	40	KGAB	
COC(=O)c1cc(NC(=S)NC2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc(C(=O)OC)c1	225228615	RORUCHWAMBETBV-UHFFFAOYSA-N	531.631	3.237	0	40	KGAB	
O=c1cc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)oc(CN2CCN(Cc3cccc(Cl)c3)CC2)c1O	225420568	KLGWAXFRHBLJDU-YADHBBJMSA-N	537.060	3.098	0	40	KGAB	biogenic
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225493200	NAYKBXZMDHPGMZ-KRWDZBQOSA-N	540.480	3.167	0	40	KGAB	
CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc(S(C)(=O)=O)cc1	225757024	HFZZBOPIJBUPGL-MRXNPFEDSA-N	515.038	3.277	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260972069	MTBNDLWMIVVGPW-ROUUACIJSA-N	527.062	3.424	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	261001301	RSLGTXNNXOFMGV-ROUUACIJSA-N	540.082	3.455	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	261003421	SCXZPFAAKDYHGD-JPYJTQIMSA-N	507.628	3.322	0	40	KGAB	
CC(=O)N1CCN(Cc2ccc(OCCCn3cc(C)ccc3=O)cc2)C[C@](O)(COc2ccc(F)cc2)C1	585279704	FXQWIKPIHOSFLZ-SSEXGKCCSA-N	537.632	3.239	0	40	KGAB	
Cc1cc(C)n(CC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](Cc3ccccc3)NC(=O)C2)n1	643559577	YTOHLXIDCAMVOD-DEOSSOPVSA-N	552.075	3.312	0	40	KGAB	
CCN1CCC(C(=O)N2CCN(Cc3ccccc3)CCCN(S(C)(=O)=O)c3ccccc3C2)CC1	643587422	CLAKCABLNGRBJV-UHFFFAOYSA-N	512.720	3.419	0	40	KGAB	
O=C(NC(=O)N1CCN(C(=O)NC(=O)c2ccc(Br)cc2)CC1)c1ccc(Br)cc1	1671611	KWCNFKPCOJUAIS-UHFFFAOYSA-N	538.196	3.229	0	40	KGAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(OC)cc3[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1	6136600	QYKQGHCRKCVKRR-MUUNZHRXSA-N	537.624	3.492	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(O)c2)cc1	6601305	IVPLZDITGGVIIB-QFIPXVFZSA-N	523.615	3.375	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c(OC)c1	6924539	PIJMHVNSGJVNIL-DEOSSOPVSA-N	561.620	3.252	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(OCC)cc3)c(C)s2)CC1	10007595	AGJIOIYHTUBAKF-UHFFFAOYSA-N	506.650	3.490	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccc(CC)cc2)S(=O)(=O)c2cc(C)ccc2OC)CC1	10300858	SZRQSHFODQVISF-UHFFFAOYSA-N	503.621	3.062	0	40	KGAB	
COc1cc([C@H](Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)C(=O)NC(C)(C)C)cc(OC)c1OC	12714604	SUYJMRMZEFWSJY-XXBNENTESA-N	535.663	3.238	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c(OC)c1	13030012	MNLMFZFXVJRODR-JIPXPUAJSA-N	521.618	3.256	0	40	KGAB	
CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@@H](C)N[C@]4(C(=O)N(Cc5ccc(F)cc5)c5ccccc54)[C@@H]3C2=O)cc1	15023253	RTUHDZFDZNZGFT-SXAWKDQQSA-N	512.541	3.324	0	40	KGAB	
CCOc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)ccc1O	100336126	RQUAOHGLSCFFRI-LGGPFLRQSA-N	573.606	3.334	0	40	KGAB	
CC[C@@H](c1nnnn1CCOC)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O	100371012	GQGDGKADNWJZKI-NRFANRHFSA-N	536.589	3.060	0	40	KGAB	
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(CC(=O)O)C(=O)[C@@H]32)cc1	100879471	NKYWZBNCPIMXEQ-ZVNICMACSA-N	502.639	3.383	0	40	KGAB	
COc1ccc(NC(=O)c2ccc(OS(=O)(=O)c3cc(C)ccc3C)cc2)cc1S(=O)(=O)N1CCOCC1	103027198	DGJGPHIPXWVJSF-UHFFFAOYSA-N	560.650	3.353	0	40	KGAB	
Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)cc1	138864828	VIQFQOOJYRWWRD-AWEZNQCLSA-N	508.756	3.086	0	40	KGAB	
CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	222849368	OIAWRDYIWUVIIO-AREMUKBSSA-N	521.639	3.417	0	40	KGAB	
COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)N(Cc2ccc(F)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223186612	GCPPMRLYCWGMQT-MHZLTWQESA-N	555.672	3.025	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223850691	CCGTVBZJCXEJBF-IBGZPJMESA-N	521.083	3.429	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)s1	224744395	TVYLLVFYFWJFDL-UHFFFAOYSA-N	506.631	3.254	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225163357	IJQODMLERBDTRD-QGZVFWFLSA-N	506.024	3.208	0	40	KGAB	
Cc1nc(CC(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)cs1	257245613	IQHNPTVLRSXPRE-VWLOTQADSA-N	505.084	3.499	0	40	KGAB	
COC(=O)C1=C2Nc3ccccc3[C@]23CCN2[C@@H]3[C@]3(CCO[C@H]3[C@@]3(C[C@@H]4C[C@]56CCO[C@@H]5CCN5CC[C@]7(c8cccc(OC)c8N(C3)[C@]47O)[C@H]56)[C@H]2O)C1	257439712	HUWNUSVUJDHPHX-XCRNXLACSA-N	734.894	3.481	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260819669	XGHWEHGYTWVVJH-HXUWFJFHSA-N	501.649	3.246	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260877823	HAPXJOXBTYWOGZ-LJQANCHMSA-N	524.083	3.347	0	40	KGAB	
CCOc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	260892873	FDXGVQKZYQZWES-NRFANRHFSA-N	542.610	3.254	0	40	KGAB	
COc1ccccc1N1CCN(S(=O)(=O)c2ccc(O[C@H](C)C(=O)NC3CCCCC3)cc2)CC1	408604915	MDLJAMFZVVDUCV-HXUWFJFHSA-N	501.649	3.422	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(OCC(=O)OC)c(OCC)c4)c(=O)n32)cc1OCC	408937640	HBNAOJMAEWWHSX-NFYDWNOTSA-N	722.554	3.371	0	40	KGAB	
O=C(C1Cc2ccccc2C1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643577797	GGBWUPQVVKGPQV-URLMMPGGSA-N	534.697	3.351	0	40	KGAB	
O=C(CN1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3)Nc1ccc2c(c1)OCCO2	1615130673	YXMDBZYGWGLTSM-FPNNDXFKSA-N	602.732	3.077	0	40	KGAB	
O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H](NS(=O)(=O)c3ccc(Cl)cc3)CO[C@H]12	4235377	QZBJTAHGIPMBPS-BSDSXHPESA-N	506.886	3.421	0	40	KGAB	biogenic,in-vitro
CCCC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6481292	BALXEPSTNOKTHA-FQEVSTJZSA-N	512.611	3.453	0	40	KGAB	
CCN(C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	9003953	VKHZEFXQLGQLBI-SFHVURJKSA-N	505.687	3.251	0	40	KGAB	
CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(SCC(=O)NC[C@@H]5CCCO5)ncnc4c23)CO1	20395126	VMPFUGNGKGSPBN-HNNXBMFYSA-N	529.688	3.315	0	40	KGAB	
CCOC(=O)C1=C(COC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)NC(=O)N[C@@H]1c1ccco1	24002407	UWEGLMCLPXTJKC-JOCHJYFZSA-N	512.519	3.452	0	40	KGAB	
O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1	26111729	SYARZEDFNOHONO-HSZRJFAPSA-N	513.660	3.209	0	40	KGAB	
COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NC[C@H]2CCCO2)c(OC)c1	38150021	NQGFELFASZEDON-LJQANCHMSA-N	540.642	3.220	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1	60018465	XAGLKBWUQOSVMW-UHFFFAOYSA-N	553.431	3.203	0	40	KGAB	
COc1ccc(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@@H]4C)ccc32)cc1Cl	71772625	ATVMJICPGDQVNJ-HNNXBMFYSA-N	504.996	3.260	0	40	KGAB	
C[C@H](N[C@@H](CCc1ccccc1)C(=O)OCc1ccccc1)C(=O)N1C(=O)N(C)C[C@H]1C(=O)OC(C)(C)C	72131435	JSROFURYAHZGNA-OYDLWJJNSA-N	523.630	3.314	0	40	KGAB	in-vitro
COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1	97945506	NPWVEWLOBVBJBI-UHFFFAOYSA-N	529.640	3.155	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	222517172	SBWNYTDPNJMTNJ-GBXCKJPGSA-N	503.665	3.492	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCc2cccnc2)cc1	222871922	FJTVPNHXHIVFPA-FQEVSTJZSA-N	526.634	3.185	0	40	KGAB	
COCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222874865	LLDONJAFZSYQJK-NRFANRHFSA-N	533.666	3.113	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222883863	ABGNHZXGOLGHBS-XMMPIXPASA-N	532.707	3.257	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	223508264	NTEZNKBAQKQROM-NYDCQLBNSA-N	637.755	3.160	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223564613	LVNHEEIXXNICPR-KRWDZBQOSA-N	510.454	3.077	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(OC)c(OC)c3)no2)cc1I	223589315	KSYVOBXFSDWNHT-UHFFFAOYSA-N	545.355	3.188	0	40	KGAB	
CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(OC)c(C(=O)N4CCCC4)c3)n2)cc1	223593382	JXQIKZAIAMHJTA-UHFFFAOYSA-N	500.577	3.201	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223825560	CIQGPCJHROSQLL-OAHLLOKOSA-N	501.983	3.328	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223958820	KJISMDRZIRBKDC-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	224446170	ZMAGRZZUUDWQGS-UHFFFAOYSA-N	608.138	3.136	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224542774	STAOFZZXSHDABH-QFIPXVFZSA-N	517.648	3.151	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2ccccc2OC)cc1	224553937	REGNSKAKYCASPH-UHFFFAOYSA-N	539.654	3.048	0	40	KGAB	
CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1	224907741	HOBRSAXPUKZSFN-UHFFFAOYSA-N	500.042	3.164	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225506520	COFFKMDKDAXTLW-RUZDIDTESA-N	523.655	3.156	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225600067	HUXVKRGRNJAFEI-UZLBHIALSA-N	506.024	3.207	0	40	KGAB	
Cc1ccc(CN(CC(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)S(C)(=O)=O)cc1	225805840	RWSSDQGDCXYZHC-UHFFFAOYSA-N	507.410	3.228	0	40	KGAB	
CCN(CC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl	226058916	RLRBLZRVNRYOGV-UHFFFAOYSA-N	548.514	3.147	0	40	KGAB	
CCCOC(=O)C1=C(O)[C@H](C(=O)OCC)[C@H]2c3ccccc3[C@H]1C(C(=O)OCC)=C(O)[C@H]2C(=O)OCC	253618226	LJZAQRBSPOFCCV-CADBVGFASA-N	516.543	3.380	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	260864219	AALUUWMDCOUKJW-UNMCSNQZSA-N	503.665	3.492	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409029845	CPIKWMPNKYYSKN-ASZHOJRSSA-N	580.659	3.066	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409038185	UXSIKTDIFHDZPU-RNECYNAXSA-N	673.538	3.437	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409080349	NFSIETLGUVLMEC-WRQIZBEHSA-N	631.501	3.432	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409082585	SVJGFEACPAVMNP-JGZDWKDESA-N	559.438	3.284	0	40	KGAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)ccc1O	409084135	BNSUXVWMWNJPCD-GVMLUORFSA-N	551.665	3.225	0	40	KGAB	
COc1ccc(NC(=O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)cc1	409381963	JFIMBPWPWJIKFU-KAYWLYCHSA-N	639.566	3.037	0	40	KGAB	
CCn1nc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C(C)C)NC(=O)C2)cc1C	643559230	RMKBNMBCBRBBLX-NRFANRHFSA-N	504.031	3.050	0	40	KGAB	
Cc1noc(C)c1CCC(=O)N(C)CCC[C@H]1C(=O)N(C)CCCCc2ccccc2OCC(=O)N1C	643560200	CCCAJBVEPWTEGB-DEOSSOPVSA-N	512.651	3.163	0	40	KGAB	
COc1ccc(C(=O)Cn2c(=O)c3cc4c(nc3n(C)c2=O)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C4=O)cc1OC	1547208547	MNXDBJOQFGZWQE-ZZQWGBOMSA-N	650.040	3.055	0	40	KGAB	biogenic
COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	919526	SCQYYOCPNSUHSR-UHFFFAOYSA-N	564.572	3.206	0	40	KGAB	
O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)NCc1ccc2c(c1)OCO2	3266417	CCPZGIPMZFPXNE-FQEVSTJZSA-N	505.552	3.159	0	40	KGAB	
COc1cc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCCc4ccccc43)c(=O)[nH]c2cc1OC	6136445	HRBVAHLODVEBFA-DFBJGRDBSA-N	502.575	3.253	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)Nc3nccs3)s2)cc1	9366193	WRDWWAPZNHRPBW-UHFFFAOYSA-N	512.664	3.008	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)S[C@H](C)C3)CC1	11726666	GSHGUFCGLBYMJD-QGZVFWFLSA-N	502.662	3.279	0	40	KGAB	
Cc1ccc(-n2c(SCCCn3c(=O)c4c(ncn4C)n(C)c3=O)nnc2-c2ccccc2)cc1C	12546455	BSLWFYAEJSWGHX-UHFFFAOYSA-N	501.616	3.481	0	40	KGAB	
CCOC(=O)C1=C(COC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)NC(=O)N[C@H]1c1ccco1	37189593	MACDFCJVXHPUAL-NYHFZMIOSA-N	512.519	3.452	0	40	KGAB	
Cc1c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c(=O)n(-c2ccccc2)n1C	60060035	UWTAINJEBQUQRQ-UHFFFAOYSA-N	547.475	3.427	0	40	KGAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(C(F)(F)F)cc2)c(=O)n1Cc1cc(C(C)=O)ccc1OC	96794357	GULOERXRYKGUOF-MPDWDJFRSA-N	505.514	3.361	0	40	KGAB	
CN1C(=O)N(C)[C@@]2(c3ccccc3)Nn3c(s/c(=C\c4cc5c(cc4Br)OCO5)c3=O)=N[C@]12c1ccccc1	98002772	LQIIWGUYJZZPTB-UAHOJQKWSA-N	604.486	3.110	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)cc1	100337388	RVJWTVGHWQFBKC-KDYSTLNUSA-N	545.571	3.427	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2ccccc21	100876337	OJCRSXRASGAICG-QPLCGJKRSA-N	509.609	3.438	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	101381566	WEYRDBUFCMGWIB-OKGYKCPCSA-N	572.687	3.305	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(Br)cc3)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	150377692	PHGHKHVDCGNPQE-RKFAPSRVSA-N	637.432	3.042	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224013800	HNWXFRWXFILAMK-VWLOTQADSA-N	531.675	3.388	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccccc1Oc1ccccc1	224735338	FMGRNOMZLRHZQX-UHFFFAOYSA-N	509.628	3.394	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224889554	CJTONGZLTMYKHF-VWLOTQADSA-N	533.691	3.440	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224889761	IMSYVWQXHUNUOQ-HSZRJFAPSA-N	549.690	3.058	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225195850	MFUYRUHMDLMFSW-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225367106	YJPQTJROLVGSNQ-VQTJNVASSA-N	547.674	3.302	0	40	KGAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260897249	STWMHOOEKNFQJP-LJQANCHMSA-N	507.628	3.322	0	40	KGAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)C1	408713474	ANCPUHGMWRLIFX-FSNDINTDSA-N	501.624	3.093	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@H]1c1ccccc1OCC	408738930	QEVMBVIRNDKVJS-PGNDWZGLSA-N	564.401	3.395	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@@H]3C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408831194	QDDKCHBDXBHRGO-NKZGVIFUSA-N	639.155	3.255	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409018911	YNBSUMSDLOAPEY-CRJZHZJASA-N	535.025	3.442	0	40	KGAB	
COc1c(Br)cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1Br	409071478	ROOXMTJMKCBCJY-UHFFFAOYSA-N	620.345	3.345	0	40	KGAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)O)c(OC)c2)C1=O	409241354	RPXMOFZBMOJJCK-RQZCQDPDSA-N	532.347	3.015	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCOC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409267464	VBKSLXNTZMBMHV-UHFFFAOYSA-N	571.652	3.313	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(F)cc3)C2)cc1OCCCn1cc(C)cn1	585279040	CCISCMOSEIOXJZ-GDLZYMKVSA-N	540.636	3.283	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N3CCN(S(=O)(=O)c4c(C)n[nH]c4C)CC3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	604406294	DQQXKEAREAONMN-HVNZXBJASA-N	710.854	3.173	0	40	KGAB	biogenic
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCC[C@@H]3COc3ccccc3C(=O)N2)cc1OC	643566961	MVXRFBAXWKCHTK-GGCFSWKVSA-N	656.780	3.442	0	40	KGAB	
COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1	895504	JZTMASSCPXWZAF-UHFFFAOYSA-N	526.659	3.475	0	40	KGAB	
O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1I	2180696	BREUYESDCKICOX-UHFFFAOYSA-N	539.380	3.009	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1	3204957	WZRUVJAREZHCAH-UHFFFAOYSA-N	500.042	3.407	0	40	KGAB	
Cc1c(NC(=O)[C@H](C)OC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C	3289097	YBVRVSBBSPBUHY-UGKGYDQZSA-N	532.622	3.457	0	40	KGAB	
NC(=O)c1ccc(=O)n([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c1	4897091	HSXPWENRVOVCKB-SRGWINKKSA-N	582.565	3.153	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(c2ccccc2)CC1)OCO3	6446577	ZAUSVSBGXYTASR-MHZLTWQESA-N	539.571	3.342	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1	8576288	UGYLAHLAVMTMAC-KRWDZBQOSA-N	527.671	3.320	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1	9062743	PQVBOQQBWAMTBF-UHFFFAOYSA-N	526.030	3.359	0	40	KGAB	
Cc1cccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc5[nH]c(=O)[nH]c5c4)cc3)CC2)c1C	12521315	PKNOUYFGJZBGIQ-UHFFFAOYSA-N	505.600	3.236	0	40	KGAB	
O=C(COC(=O)c1cc(Br)ccc1O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl	12555393	PKBQLARIDWKGAI-UHFFFAOYSA-N	517.785	3.388	0	40	KGAB	
Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccs2)c1	12711290	MGVCQCUWNGZIAD-OXQOHEQNSA-N	513.645	3.186	0	40	KGAB	
CCOc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1	13130228	ZARMLPKOJCHSRY-UHFFFAOYSA-N	505.527	3.258	0	40	KGAB	
CC(=O)N1CCN(CCOc2cc(OC(C)C)c3c(Nc4c(Cl)cnc5c4OCO5)ncnc3c2)CC1	34016416	MVWATCATLSSVBH-UHFFFAOYSA-N	528.997	3.481	0	40	KGAB	investigational
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)c(C)c2)cc1	59852105	RZCFYWDKOBOXRF-UHFFFAOYSA-N	561.682	3.140	0	40	KGAB	
COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1	97947971	SBRXECNSCUNCPQ-UHFFFAOYSA-N	547.630	3.294	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	97959664	QRFUKABBSMKAAZ-RISWYLRJSA-N	581.691	3.147	0	40	KGAB	
CCn1cc(C(=O)N2CCN(c3ccccc3)CC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1	102920780	VUOLJKVNVWNFFS-UHFFFAOYSA-N	543.093	3.030	0	40	KGAB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)coc3c2)[C@@H](O)[C@@H](O)[C@@H]1O	150426269	JXCDWBSOTYSNDX-FZMPZJKISA-N	705.713	3.097	0	40	KGAB	
C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	150509099	JAFQTIZJLWTTGH-GOSISDBHSA-N	652.545	3.455	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223000731	GTDAPGUSWVWZND-GOSISDBHSA-N	524.481	3.385	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCCO2	224131674	SSRDWSLAUCIYHI-NRFANRHFSA-N	531.675	3.112	0	40	KGAB	
O=C(COc1ccc(Cl)cc1Br)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224313624	OMTHHNVYQLCQBG-UHFFFAOYSA-N	517.829	3.461	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224756023	UINJJDUCOXQVJX-GOSISDBHSA-N	524.481	3.467	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225004784	XKGLMLFCDMPDSR-HXUWFJFHSA-N	519.664	3.194	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225184557	PITOCGRYRHUYBE-QHCPKHFHSA-N	531.675	3.256	0	40	KGAB	
Fc1ccc(C2(CNC(=S)Nc3nc(N4CCOCC4)cc(N4CCOCC4)n3)CCCCC2)cc1	225990066	CEHJCRPZQQXFRX-UHFFFAOYSA-N	514.671	3.477	0	40	KGAB	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1	226048257	JPXYHRGFUREGEK-UHFFFAOYSA-N	577.769	3.363	0	40	KGAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NCc2ccc(C)cc2)cc1	260714633	DFAPMRNTSSPNBT-HSZRJFAPSA-N	537.682	3.499	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261116450	YNDYAWYEKBNDHC-OALUTQOASA-N	553.523	3.394	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2cc(Cl)ccc2Cl)cc1	408573922	FNFBXPAMTJBYAY-UHFFFAOYSA-N	500.448	3.336	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1)c1ccc2c(c1)OCCO2	408705707	LTWLIOYXMBXRDR-UHFFFAOYSA-N	575.665	3.370	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1	408860250	XEOWNQKTXOYOCC-WLGHQHAYSA-N	541.658	3.126	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(N5CCOCC5)o4)c(=O)n32)cc1	409090282	LZDIHMFPMWFNMF-OLIAQGHGSA-N	556.644	3.312	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409153696	MFEZSIZMINHQLM-WALVNQSHSA-N	566.079	3.453	0	40	KGAB	
COc1cc([C@@H](CC(=O)N[C@@H](Cc2ccccc2)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2oc(C)cc(=O)c2O)ccc1O	604405333	ZHAOPDSWWPYEJT-ZJHRHMSFSA-N	639.705	3.425	0	40	KGAB	biogenic
CCc1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](CC(C)C)NC(=O)C2)on1	643556773	QJDSMXIYAKJMSP-LJQANCHMSA-N	505.015	3.466	0	40	KGAB	
COc1ccccc1N1CCC(O)(CN2CCC3(CCCn4cc(nn4)COc4ccccc4CNC3=O)CC2)CC1	643568799	FSXWTOWRHDMVMW-UHFFFAOYSA-N	574.726	3.389	0	40	KGAB	
Cc1ccc(C(C)C)c(OCCNC(=O)[C@@H]2CC(=O)N[C@@H](CC(C)C)C(=O)N(C)CCOc3ccccc3C(=O)N2)c1	643579209	UZGPPNMHBLNAFP-UIOOFZCWSA-N	580.726	3.184	0	40	KGAB	
CCn1c(CCC(=O)N2CCO[C@@]3(CC=CCc4ccccc4OCCNC3=O)C2)nc2ccccc21	1615125855	KBVGVSQLWSXDEY-LJAQVGFWSA-N	502.615	3.284	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cnc2ccccc2c1	904047	LUHQQEQLSZSWLX-LBNVMWSVSA-N	566.597	3.492	0	40	KGAB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N3c4ccccc4NC(=O)C3(C)C)cc2)C1	12529316	WCPYQDCOWIIJDM-ROUUACIJSA-N	513.616	3.274	0	40	KGAB	
COCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12	16025838	ABHBZGBIYXUPCY-ZRRKCSAHSA-N	522.605	3.128	0	40	KGAB	biogenic
CCCN1CCN([C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1	19941660	KGAMCBDTNRHNEN-AREMUKBSSA-N	501.635	3.305	0	40	KGAB	
O=C(COC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)N[C@@H]1CCCc2ccccc21	25424995	UIUXTVSPWHFECC-JOCHJYFZSA-N	516.616	3.034	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1	60043061	CQDJJYCEPOAYPX-UHFFFAOYSA-N	545.643	3.021	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1OC	100309515	DXQZSKLHLDZFJE-HSZRJFAPSA-N	555.632	3.423	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cc(C)ccc2C)cc1	100956000	YQQQGCSHHBWTBZ-UHFFFAOYSA-N	557.694	3.467	0	40	KGAB	
O=C(Nc1ccc2c(c1)OCCOCCOCCOCCOCCO2)Nc1ccc2c(c1)OCCOCCOCCOCCOCCO2	150368254	ZCFARKFYWLEYDM-UHFFFAOYSA-N	680.748	3.006	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223040707	XPYQQORJPYEHDI-KRWDZBQOSA-N	601.507	3.398	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223162114	AWESHVCWJTWTHQ-SFHVURJKSA-N	540.082	3.457	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)s1	223600984	NIAXJYOXZFYRSR-SFHVURJKSA-N	534.641	3.015	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223701931	MSXQVHDAUZVVRM-QFIPXVFZSA-N	509.619	3.495	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224930298	RHERBTCHDDMBKN-CQSZACIVSA-N	512.415	3.081	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225328690	MCEYBAHVZRYYQY-LSDHHAIUSA-N	526.442	3.470	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225542338	GCXNVLVLEJUYCT-XUZZJYLKSA-N	502.681	3.330	0	40	KGAB	
O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226066978	KYSZIPCABGMZHY-UHFFFAOYSA-N	559.685	3.160	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	260946125	JIBZGSHUNAIMPM-ROUUACIJSA-N	540.082	3.455	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260992642	NWXLNAUIUMXGOK-GOSISDBHSA-N	505.612	3.076	0	40	KGAB	
COc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)c(Br)c(Br)c1O	409073260	GNXCELJLRSYOPH-UHFFFAOYSA-N	636.344	3.051	0	40	KGAB	
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	409098686	OSOGIROTLXYWNQ-UHFFFAOYSA-N	555.078	3.262	0	40	KGAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(F)cc2)C1=O	409233408	RYSPWERFPAXDDI-KGENOOAVSA-N	548.527	3.392	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)cc1OCCn1cc(C)cn1	585273806	URUVYKPKCAOSSW-LJAQVGFWSA-N	522.646	3.062	0	40	KGAB	
CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CN(C(=O)COc3ccc(Cl)cc3)CCO2)CC1	2037905313	FIKMRZBCTAMSTB-SANMLTNESA-N	536.456	3.213	0	40	KGAB	
Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nc2scc(-c3ccccc3)c2c1=O	2645671	MFKLCIIKPRSMFC-UHFFFAOYSA-N	541.680	3.354	0	40	KGAB	
CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)c2C(N)=O)C1	3007201	XRSRNVSFHRRJHJ-INIZCTEOSA-N	504.678	3.286	0	40	KGAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)c2C(N)=O)C1	4177755	NHBXHUTXJUNZSL-UHFFFAOYSA-N	568.677	3.361	0	40	KGAB	
COC(=O)[C@@](NC(=O)Nc1ccc([C@@](O)(C(=O)OC)C(F)(F)F)cc1)(Oc1ccccc1)C(F)(F)F	4208042	NETNGUSNIYFLOC-RTBURBONSA-N	524.370	3.242	0	40	KGAB	
COc1ccc(NC(=O)C2(N(Cc3cccnc3)C(=O)CN3C[C@@H](c4ccccc4)NC3=S)CCN(C)CC2)c(OC)c1	8695941	QMNVYZLWVNVCFI-MHZLTWQESA-N	602.761	3.462	0	40	KGAB	
CCCN(C(=O)c1cc(S(=O)(=O)N(C)c2ccc(OCC)cc2)ccc1C)[C@H]1CCS(=O)(=O)C1	12548756	OEAMKLIUYUKTMD-FQEVSTJZSA-N	508.662	3.258	0	40	KGAB	
CC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)CNS(=O)(=O)c2cccc(Br)c2)cc1	12799854	XMAOLLOAQGTCFH-UHFFFAOYSA-N	511.394	3.138	0	40	KGAB	
C[C@@H](C(=O)NCC1CCCCC1)N(Cc1ccc(S(N)(=O)=O)cc1)[C@H](C)C(=O)NCC1CCCCC1	13015887	VJHHUYOBJRZUTF-OYRHEFFESA-N	520.740	3.306	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)cc2c1	19940340	VKVVZFAYXZJZRE-SHQCIBLASA-N	513.646	3.218	0	40	KGAB	
O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	20107815	UVTYRUVJKOENSN-DHIUTWEWSA-N	513.660	3.209	0	40	KGAB	
COc1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)cc1	22305877	XRJWTHDPPICPDU-GOSISDBHSA-N	502.614	3.171	0	40	KGAB	
COc1ccc(CN2CCN([C@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)cc1	22870259	WLHXMVIKUBCRSX-LBNVMWSVSA-N	543.672	3.226	0	40	KGAB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)COc2ccccc2OC)c(OC)c1	26964077	SVZBNNZYFVFKQX-UHFFFAOYSA-N	511.527	3.269	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C(C)C)cc3)C2=O)cc1	32958248	PTJABINBKYCKFO-VWLOTQADSA-N	500.621	3.246	0	40	KGAB	
CCc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccco3)c(=O)c3ccccc32)c1	45896526	PZOPSAALAUHDLG-UHFFFAOYSA-N	502.571	3.444	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59838918	FQIJSSAHPXKBRR-UHFFFAOYSA-N	571.721	3.077	0	40	KGAB	
CCN(C(=O)COC(=O)CSc1cc(Cl)ccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	97982428	HLTIKKZOJKFTSQ-UHFFFAOYSA-N	537.425	3.162	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)o2)cc1	100277599	KYDBVDSPLYJLFF-BKMJKUGQSA-N	548.600	3.217	0	40	KGAB	
CCCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=CC=NN2[C@H]3C(=O)c2ccc(OC(C)=O)cc2)cc1	101088474	NRTHGKVIDOLOJW-OJJQZRKESA-N	529.549	3.166	0	40	KGAB	
O=S(=O)(c1ccc(N2CCCC2)c(N[C@H](O)c2ccccc2I)c1)N1CCOCC1	102192301	GTYHVVPRFFNCDZ-OAQYLSRUSA-N	543.427	3.015	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	222459593	NHWJEBJCJKUCOH-XMMPIXPASA-N	514.047	3.492	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222606820	VUBUHXLTPKUDPD-LJQANCHMSA-N	513.591	3.193	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222921043	CMWABOKTQYOQBR-LJQANCHMSA-N	509.072	3.123	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223159207	WQDDVIDTSQLNMZ-QHCPKHFHSA-N	501.649	3.377	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223444648	HSJNRFOQKHYWIZ-SANMLTNESA-N	558.651	3.354	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223904541	JKVGXNYHOCFXOB-KRWDZBQOSA-N	570.506	3.176	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224571091	BYYWOWQYZZLNGN-FQEVSTJZSA-N	540.480	3.167	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224933147	AFFWEFJGKZUFDK-INIZCTEOSA-N	558.484	3.474	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225115652	SPGAVCYZOKTCSU-QHCPKHFHSA-N	511.644	3.396	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3cc(OC)c(OC)c(OC)c3)C2)cc1	260731133	COWPCKXECAQWJO-IBGZPJMESA-N	506.621	3.170	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3cccc(CN4CCOCC4)c3)Oc3cc(C)ccc32)cc1	260897483	MHJLZXAQGYZACH-MUUNZHRXSA-N	551.665	3.109	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	261016134	VJELZMBSIPITPT-ROUUACIJSA-N	540.082	3.455	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc(C(=O)OC)c1	408583724	JHJGYNVSNWVAFQ-CQSZACIVSA-N	539.404	3.062	0	40	KGAB	
CCOC(=O)COc1c(Br)cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1Br	409070818	MDDACLPKZKTJEP-UHFFFAOYSA-N	692.408	3.278	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OC	409200437	SEWRUSIXJGSFMB-LZYBPNLTSA-N	577.393	3.477	0	40	KGAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc3ccccc3)COc3ccccc3C(=O)N2)cc1OC	643565962	NUWXGEDQCLEZDH-KMDNEMHUSA-N	644.769	3.298	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	687943	ARXWUSLCOICCHJ-CNEDASOKSA-N	546.443	3.228	0	40	KGAB	
O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1)c1ccc(Cl)cc1Cl	1842054	FUUTZBWJTAJOOY-OAQYLSRUSA-N	527.286	3.226	0	40	KGAB	
O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1)Nc1ccc(F)cc1	2648311	VCTJCPCCVDKMDP-GOSISDBHSA-N	505.502	3.241	0	40	KGAB	
CCOC(=O)CN1C(=O)[C@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21	4173630	ODQYFUXNJBTGBK-NFAVZRQZSA-N	519.189	3.455	0	40	KGAB	
Cc1ccc(Cn2nnc3c(=O)nc(C4CCN(S(=O)(=O)c5ccccc5C(F)(F)F)CC4)[nH]c32)cc1	6161767	JTCOEBZFXKDQCF-UHFFFAOYSA-N	532.548	3.458	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6632138	MFCGVACXUIHLSU-OAQYLSRUSA-N	524.622	3.088	0	40	KGAB	
Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1	12476853	IIESDBARQOLVTJ-UPVQGACJSA-N	508.598	3.451	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1	20765612	VQJVBXSXALRYQK-OAQYLSRUSA-N	523.449	3.140	0	40	KGAB	
COc1ccc(CN(C)C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)c(OC)c1OC	38152201	NGRLJNDSHXZAFI-OAQYLSRUSA-N	540.642	3.407	0	40	KGAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1	57595007	TZGIIEAHLGUHGX-DEOSSOPVSA-N	524.622	3.402	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)Cc3nnnn3C[C@@H]3CCCO3)cc2c1	57608005	RUPRZRKGPJOULW-QHCPKHFHSA-N	504.591	3.303	0	40	KGAB	
CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(C)C)C(=O)O	70700059	CKWOHVUSCDADFR-APFRJGHOSA-N	530.625	3.394	0	40	KGAB	biogenic
COc1cccc([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)c1	70705793	FHGXOSLYDKHPCO-BJDNDDINSA-N	568.586	3.223	0	40	KGAB	biogenic
CCOc1ccc(N2C[C@@H](C(=O)NCCN3C(=O)S/C(=C/c4ccc(OC)cc4)C3=O)CC2=O)cc1	97675917	CLEVUAJSJBMNRD-OVBDPADQSA-N	509.584	3.300	0	40	KGAB	
CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)(C3)C2	103004500	UDGSTNZXATWMEU-LYBIEXDWSA-N	523.552	3.499	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)sc(C(=O)Nc2ccccc2)c1C	103067549	FEQXRDMXHDLFKY-QZTJIDSGSA-N	555.609	3.142	0	40	KGAB	
CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(OC)c(OC)c2)c1	103085568	ISQKEBHOKORLEM-FQEVSTJZSA-N	543.623	3.208	0	40	KGAB	
CC(C)Cn1c(SCC(=O)NCc2cccs2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	103125079	FJFMSBVOTQKQMP-UHFFFAOYSA-N	535.717	3.092	0	40	KGAB	
CC(C)CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222780820	JMRIWBGJOIOBHH-OAQYLSRUSA-N	566.120	3.319	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223161841	RFQLPPOIMUHLPL-SFHVURJKSA-N	540.082	3.457	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223700157	CCLKZAOHJMHFBG-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224097171	OHLUMUHZKDZBDY-SFHVURJKSA-N	507.603	3.249	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224500782	LDCGKNJAMUEYGY-SFHVURJKSA-N	512.047	3.477	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225148388	HQMMAJPCQSBWLN-GOSISDBHSA-N	540.082	3.457	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225263688	CVIQSEDQCIZHIR-OAQYLSRUSA-N	507.628	3.324	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCC2)cc1	260786971	KREQWXQAHVPXLJ-JOCHJYFZSA-N	544.718	3.401	0	40	KGAB	
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O	409069000	VFHDUPNQCXSURF-XREMMQICSA-N	559.119	3.199	0	40	KGAB	
COCC(=O)N1C[C@H](CC(C)C)N(C(=O)c2c(-c3ccccc3Cl)noc2C)CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)C1	643586339	JZDVFGVTXWKQJI-FZYNUTEISA-N	610.148	3.183	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)c(OC)c4)c(=O)n32)cc1	630859	GBSOUWJFSRQPPA-CBYYHRJHSA-N	536.606	3.129	0	40	KGAB	
Cc1cc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CCC(=O)NCCc4ccccc4)C(=O)N23)[nH]n1	2967410	VAMSDRRXJXQGGJ-NRFANRHFSA-N	529.626	3.188	0	40	KGAB	
O=C(NCCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccccc1)/C(=C/c1ccco1)NC(=O)c1ccccc1	4018253	AMRIYTZZMGCIID-GAHATOAQSA-N	538.560	3.347	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC[C@@H](N)C(=O)O)c(=O)cc1[C@@H](N(C)N=O)CC2	8740219	YQWRAPKMQMAMIT-QUCCMNQESA-N	514.579	3.334	0	40	KGAB	biogenic
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1	12714711	KWXLTPACUTWKTM-OAQYLSRUSA-N	511.604	3.177	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4OC)CC3)cc2c1	19940737	SISUYRGYPYGWTO-AMGIVPHBSA-N	529.645	3.176	0	40	KGAB	
CCc1cccc(C)c1NC(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21	72332044	DUNUNQSYTFAXPX-UHFFFAOYSA-N	502.571	3.478	0	40	KGAB	
CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@H]2[C@@H](O)C(C)=C(C)[C@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]123	76945166	NAIODHJWOHMDJX-TVZAGMGWSA-N	507.627	3.061	0	40	KGAB	in-vitro
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc1	100272856	OEDDPMQVAZJPNE-REWPJTCUSA-N	537.642	3.133	0	40	KGAB	
CCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2nc(-c3ccc(OC)cc3)no2)c(=O)c2ccccc21	102089313	STBOJQXRNXRMDY-UHFFFAOYSA-N	527.537	3.308	0	40	KGAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	102642874	HNFWXHUZORUFNP-MRJHHRETSA-N	507.637	3.377	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(Br)cc1	103726074	QSWULSJMVNJGKQ-SRKIZSPNSA-N	529.412	3.275	0	40	KGAB	
CCOCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222785220	NUGPNFYLFFRAJQ-HXUWFJFHSA-N	524.083	3.062	0	40	KGAB	
O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)c1	223202444	WYWOWRCJOCMABS-RPWUZVMVSA-N	536.610	3.433	0	40	KGAB	
O=C(NCCO)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223311337	NFGQTRRJIQRZPQ-GDLZYMKVSA-N	549.693	3.282	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O	223421830	VYSSVVYWBVBFRI-VWLOTQADSA-N	511.619	3.368	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223484103	LAPGVZTWDWYANK-HXUWFJFHSA-N	503.665	3.357	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223981390	ZZBDTXLBXCQRPY-QHCPKHFHSA-N	529.659	3.344	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224586233	RGSIETQEQHMYKU-QHCPKHFHSA-N	513.660	3.499	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)C2)cc1Cl	226050694	RDFQKPSVUQMZAA-OAQYLSRUSA-N	584.160	3.283	0	40	KGAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)NCc4ccccc4)cc3)c2)n1	226085682	ZKEGRVUKODTDKQ-UHFFFAOYSA-N	504.568	3.241	0	40	KGAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)c3cc(C(C)(C)C)n[nH]3)CC[C@@H]2Oc2ccc(Cl)cc2)CC1	257252927	JWSRWFZFBHGCIF-AVRDEDQJSA-N	502.059	3.434	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3ccc(C)cc32)cc1	260937122	PBIVWMLIOKFKCZ-CJAUYULYSA-N	544.651	3.241	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1Cl	408703498	SPJWXNQBDSKIJM-UHFFFAOYSA-N	550.486	3.199	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408984538	IVYQOYNBDKEQAA-PNZYDNNZSA-N	536.606	3.131	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	409120495	WAQZBGCSJVEACL-YDJIHCHBSA-N	544.416	3.436	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(Br)cc1OCC(=O)OC	409211287	IMOOUTABTNMWDU-CAOOACKPSA-N	550.337	3.070	0	40	KGAB	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@H]43)[C@H]21	524731792	KOSPGGWCHZPOFX-ZSSMQTAASA-N	558.635	3.068	0	40	KGAB	biogenic
COc1cc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CC(C)C)ccc1OCC(N)=O	524731985	RWGDDKPIVVYFRN-RUZDIDTESA-N	502.571	3.370	0	40	KGAB	biogenic
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1Cl	3336761	RYFRTTNRWPKLHB-UHFFFAOYSA-N	524.024	3.214	0	40	KGAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)cc2)cc1	6821978	WCBASGBJPCKEBB-REWPJTCUSA-N	521.643	3.378	0	40	KGAB	
Cc1ccc(S(=O)(=O)Oc2ccc([C@@H]3c4c(n(C)c(=O)n(C)c4=O)N=C4c5ccccc5C(=O)[C@H]43)cc2)cc1	8396063	SFSCIDBLQNOCGR-GOTSBHOMSA-N	541.585	3.239	0	40	KGAB	
CC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	13565559	XYWJDGQFBTZQAG-QFIPXVFZSA-N	511.566	3.031	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(OCC)cc1	15018604	AOZHHIKGSGXOEV-FCKOQQNDSA-N	508.596	3.214	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3cccnc3)Cc3ccco3)cc2c1	57608808	WZZIIUKVTJPJOG-JYFHCDHNSA-N	527.585	3.482	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc(C(=O)OC)c1	59834493	JCRVDMRJFJJAED-NRFANRHFSA-N	561.012	3.450	0	40	KGAB	
CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)OCc1csc(-c2ccccc2)n1	102778437	HOYKMPSBPDJNEO-QHCPKHFHSA-N	543.667	3.329	0	40	KGAB	
O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1ccc(F)cc1Br	102920269	KMYAOUWFHNZLCT-UHFFFAOYSA-N	516.283	3.332	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	215906560	KEDOMMRNPAGTKV-UHFFFAOYSA-N	524.448	3.093	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222535040	NXHNUMXFRQHHCF-NRFANRHFSA-N	538.066	3.209	0	40	KGAB	
C[C@@H](C(=O)NCc1cccnc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222890475	ARPHBCDPGKHXNI-FQEVSTJZSA-N	538.645	3.328	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223009505	OCIPRUXCEQZNEX-KRWDZBQOSA-N	524.481	3.331	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223663421	ZOACHCFCMMYHNT-HSZRJFAPSA-N	503.665	3.346	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224219620	DMOJBVWLEASTNV-SFHVURJKSA-N	510.056	3.304	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224656044	CRSBFQAYJWXAHQ-INIZCTEOSA-N	528.444	3.296	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1	225324708	JVDOJCLXGFJEFQ-UHFFFAOYSA-N	537.704	3.472	0	40	KGAB	
O=C(O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccc(Br)cc3)c3sc(=O)[nH]c3S[C@H]12	245225845	TWDRDVAODOOJMG-KIZYKOKZSA-N	535.441	3.147	0	40	KGAB	
CC[C@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(/N=C/c5ccc(OC)c(OC)c5)C(=O)[C@@H]43)[C@H]21	257372926	HMBPECWNNWUOKS-QMGQPYAJSA-N	513.641	3.497	0	40	KGAB	
C[C@@H](C(=O)NCCSCc1c(F)cccc1Cl)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704433	NKORNWGCHZFUQP-AWEZNQCLSA-N	503.017	3.454	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1	408956209	ZDNPMMUYOPLMDJ-MVQVQHCTSA-N	557.024	3.012	0	40	KGAB	
O=C1CN(C(=O)C2CCOCC2)CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](Cc2ccccc2)N1	643559216	QWSFVNJLZYMOHN-QHCPKHFHSA-N	528.049	3.225	0	40	KGAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(C(C)C)cc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643578647	CSZZAPDWJVQHCG-KYJUHHDHSA-N	614.743	3.462	0	40	KGAB	
O=C(c1cc2ccccc2[nH]1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643580348	CSWXORAYLPRZBP-RRPNLBNLSA-N	534.657	3.127	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC)cc4OC)c(=O)n32)cc1	630866	BXILVDOHHFKSOJ-MFUBYVTQSA-N	508.596	3.213	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3cc(C)ccc3C)n2)cc1OC	903714	WGYBYHUWKLYXBG-UHFFFAOYSA-N	506.607	3.456	0	40	KGAB	
Cc1c(NS(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCO4)c2)c(=O)n(-c2ccccc2)n1C	3216460	IONJIMOUXVRIJP-UHFFFAOYSA-N	506.540	3.266	0	40	KGAB	
Cc1cccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)N2CCc3ccccc32)c1	3632435	NBGPZOXORNFEHF-UHFFFAOYSA-N	590.731	3.437	0	40	KGAB	
Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)o2)c1	12714948	PCZIRLCVBIEHSB-UTKZUKDTSA-N	511.604	3.026	0	40	KGAB	
O=c1cc(CSc2nnnn2-c2ccccc2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]1	13611739	DZMWYQQFEISMNR-UHFFFAOYSA-N	514.537	3.383	0	40	KGAB	
CCn1cc([C@@H]2[C@@H](C(=O)Nc3ccccc3OC)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2OC)cn1	13960854	WYVAHOJFAYTTHL-MEWSVHOLSA-N	520.586	3.237	0	40	KGAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c1	17466141	PDGVQNKYYZNZMG-WOJBJXKFSA-N	541.091	3.364	0	40	KGAB	
O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	20032950	YPJWTLYUMGGHLW-UHFFFAOYSA-N	533.716	3.331	0	40	KGAB	
COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)c1	20060886	CSVPZRKTYYJAGJ-UHFFFAOYSA-N	507.565	3.040	0	40	KGAB	
CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)[C@H](C)S[C@H]1c1cc(OC)c(OC)c(OC)c1	36665011	HHLJOVQWGRXANV-RZFZLAGVSA-N	503.577	3.377	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(Br)c(N5CCOCC5)o4)c(=O)n32)cc1	100958291	QCOWSLNJCDFPQS-XOYGFPHKSA-N	602.507	3.388	0	40	KGAB	
CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)NC(=O)N[C@@H]1c1ccco1	102220334	XVLZDTGUWIYWHR-IGQYLQMFSA-N	557.625	3.272	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@@H]1c1cccc(OC)c1	103904168	IWFLVNYGWYILRP-VOMPUTFMSA-N	546.443	3.228	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1cccc(OC)c1	103904403	BLBCBOJKDGGWIH-DBLMTGOPSA-N	580.666	3.135	0	40	KGAB	
CCCC[C@@H](C(=O)N1CCOCCN(C(=O)[C@H](CCCC)N2C(=O)c3ccccc3C2=O)CCOCC1)N1C(=O)c2ccccc2C1=O	150477373	URNRRTDJEMUGDQ-KYJUHHDHSA-N	660.768	3.400	0	40	KGAB	
O=C(CN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O)N1CCCC1	205873021	SFYVCJSRSRJYFU-KPKJPENVSA-N	584.173	3.260	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	222516793	CAKCEVDVBWCBHV-NFBKMPQASA-N	503.665	3.492	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)c1	222689226	XHWBNHVLNFRRPA-UHFFFAOYSA-N	517.629	3.338	0	40	KGAB	
Cc1ccc(CNC(=O)[C@@H](C)N(Cc2ccccc2)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	222701059	ZJCWVAXALUJRFI-XMMPIXPASA-N	565.692	3.128	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	222836721	JHHZQKQPYIAYKU-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222854736	IQUTYICPPYCDHP-KRWDZBQOSA-N	526.055	3.067	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	223632910	NVRJJYZAKQIYKK-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCC1	223777098	RJKKCVMQGOXJSI-FQEVSTJZSA-N	529.659	3.008	0	40	KGAB	
Cc1ccccc1CN(C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C	224130338	WKFSOIPLSDGASF-NRFANRHFSA-N	531.675	3.459	0	40	KGAB	
COC(=O)c1cc2cc(NC(=S)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2s1	225231140	OINZEIVMVFRDBA-UHFFFAOYSA-N	505.643	3.195	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@@H](C)C(=O)NC(C)C)cc1	225679186	RLGONOQKADFUGK-FQEVSTJZSA-N	511.644	3.411	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCCCC2)cc1	408617372	CSFUWTUGFKPXNJ-UHFFFAOYSA-N	506.577	3.073	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408824307	GRSYICMMEXQXRP-DLBLZJNESA-N	506.580	3.122	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)c(OC)c1	409118315	PTWHHQGALWWONP-UHFFFAOYSA-N	504.346	3.022	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)ccc1OCC(=O)N1CCOCC1	409194799	MPGIHJBNAZLVNH-MTJSOVHGSA-N	546.001	3.261	0	40	KGAB	
CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN3CCCC3=O)cc2)CCC(=O)NC2(CCCCC2)C(=O)N1	643579407	WZRJBULLIYEVDD-URLMMPGGSA-N	645.801	3.356	0	40	KGAB	
Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)cc2)cc1	1669827	CYBGXJMILWVUHQ-UHFFFAOYSA-N	541.563	3.420	0	40	KGAB	
CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(OC)cc3)cc2)s1	6088683	ZGPRTUCDMSOHPP-AWNIVKPZSA-N	503.631	3.436	0	40	KGAB	aggregator
CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(O)cc2)cc1	6190814	QYXHIQITJUBVSW-REWPJTCUSA-N	537.642	3.337	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1c(OC)ccc2ccc(OC)cc12	8453544	HEFGBKPDJXJDOP-AOLPSBPOSA-N	515.591	3.364	0	40	KGAB	
CN1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)(N(Cc2ccco2)C(=O)CN2C[C@@H](c3ccccc3)NC2=S)CC1	8695947	YGEUQVZGHJMRKH-LJAQVGFWSA-N	616.788	3.479	0	40	KGAB	
Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@@H]1[C@]1(C3)C(=O)NC(=O)N(C2CCCCC2)C1=O	9356675	QDKIITKWRHUGJP-KPURRNSFSA-N	511.582	3.060	0	40	KGAB	
CSCC[C@H](NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)NCCC(=O)O	12888824	LJSQKJRHHNTVSV-IBGZPJMESA-N	502.589	3.144	0	40	KGAB	biogenic
COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cc1	33771301	PBVDWWIMKZFKGG-KRWDZBQOSA-N	510.403	3.325	0	40	KGAB	
O=C(O)CN1C(=O)[C@H]2C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN2C(=O)c2ccccc21	35529617	IQPCJKBMGCKVGP-CRICUBBOSA-N	511.534	3.240	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)N(C)C)c1C	38151093	RNYLDQZIDITITG-UHFFFAOYSA-N	544.413	3.154	0	40	KGAB	
CCOC(=O)/C=C/c1ccc(NC(=O)CSc2nnc3ccc(S(=O)(=O)N(CC)CC)cn23)cc1	62564048	JHHJQAOCPBLNSU-NTEUORMPSA-N	517.633	3.067	0	40	KGAB	
COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(=O)N32)cc1	70706955	IQMWCTKINYONEG-YRLRHBCXSA-N	595.612	3.108	0	40	KGAB	biogenic
Cc1ccc(N(C(=O)[C@H]2N3C(=O)C[C@@H]3S(=O)(=O)C2(C)C)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1	70707697	FHUWNMHGDNWYME-JIMJEQGWSA-N	553.681	3.358	0	40	KGAB	
O=C(NCc1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	97985097	GPAGURUSBDPLIP-UHFFFAOYSA-N	636.731	3.039	0	40	KGAB	
O=C(NCC(=O)N(Cc1ccc2c(c1)OCO2)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1cccs1	100414872	RRLWZDIQOOHAJR-QFQXNSOFSA-N	535.622	3.272	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)CC1)C(=O)O	100773982	XNDZYQFGEBMYMB-OYSTVDSJSA-N	501.690	3.171	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)ccc1OCC(=O)N1CCCC1	106755529	BIFSMQTWAQPNBR-QNGOZBTKSA-N	501.605	3.135	0	40	KGAB	
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1[C@H](CCC(=O)O)C(N)=O	107434773	QARZACKHGQBZLP-QAQMIQTBSA-N	518.994	3.304	0	40	KGAB	biogenic,in-vitro
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4)c4ccccc4O3)cc2)n1	140126804	SNMWPXUKUOXINK-VWLOTQADSA-N	579.660	3.489	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222885024	QKSHPVBCKKAXOW-JOCHJYFZSA-N	553.681	3.413	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223175440	LVRIQHVJCBLWSE-QZTJIDSGSA-N	582.517	3.318	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223438137	RVVGKPBVDACSRX-OAQYLSRUSA-N	503.665	3.412	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223508721	ICTYYSUMSYGEQT-OAQYLSRUSA-N	509.628	3.444	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223766446	SMOFZTVSWNNIEE-GOSISDBHSA-N	538.066	3.211	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224057044	VLFTYKWXDLAFGT-RUZDIDTESA-N	515.676	3.421	0	40	KGAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224088315	GZYLWFNACABBQZ-NRFANRHFSA-N	503.665	3.227	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224272009	GZMRZWHYWLZZQU-GOSISDBHSA-N	520.051	3.454	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224729849	NCKHGNPDJRGGEL-QGZVFWFLSA-N	557.486	3.143	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225402363	SZNMHGHFUGUQJG-QFIPXVFZSA-N	540.082	3.457	0	40	KGAB	
CC(=O)Nc1ccc2nc(NC(=O)CN3CC[C@@]4(CCCN4CCc4ccccc4)[C@@H](O)C3)sc2c1	257220213	DKAJHSWBEXYDDD-IGKIAQTJSA-N	507.660	3.337	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@H](C)C(=O)NCC(C)C)c1	260899201	NRLCPCMQJDSALV-HSZRJFAPSA-N	516.708	3.414	0	40	KGAB	
Cc1cc(Br)ccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1	408578296	KRNIKJKGVGQGCV-DYESRHJHSA-N	530.419	3.423	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc(C(=O)OC)c1	408607387	KKZJHEFTYRWEAV-UHFFFAOYSA-N	540.594	3.406	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@H]1c1cccs1	409158623	RQJGDGYNNGUBRY-WPUHHHFCSA-N	560.701	3.437	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccccc4C)c(OC)c3)C2=O)o1	409399623	KWCUNGYGRJVFFL-NDENLUEZSA-N	519.510	3.494	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	728740	ACGZEKYINYSUFK-GJFKPFFXSA-N	520.607	3.431	0	40	KGAB	
CCOc1ccccc1CN(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1	934222	BDCDZJSUNFUKKU-UHFFFAOYSA-N	509.588	3.469	0	40	KGAB	
COc1cc(N(C(=O)c2cnccn2)[C@@H](C(=O)NCc2ccccc2)c2cccs2)ccc1-n1cnnn1	6907014	ZAFHSBWQUAPLGA-XMMPIXPASA-N	526.582	3.227	0	40	KGAB	
Cc1ccc(C)c(-n2c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nc3sc(C)c(C)c3c2=O)c1	9003950	BTTONUBAFSPTTJ-KRWDZBQOSA-N	505.687	3.418	0	40	KGAB	
COc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)c(I)c1O	16606863	YXQOWWOCOZNFGH-KRWDZBQOSA-N	509.369	3.115	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1)OCO3	22872964	INNBPDFEWMSQSR-HHHXNRCGSA-N	545.619	3.470	0	40	KGAB	
CC(C)[C@H](NC(=O)c1ccncc1C(=O)NCCc1ccc(F)cc1)C(=O)NCCc1ccc(F)cc1	32646465	MBPLWSGLRDEKDM-VWLOTQADSA-N	508.569	3.446	0	40	KGAB	
CCn1c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)nnc1-c1ccccc1	32911170	STBRUHVDYXUTOH-UHFFFAOYSA-N	522.052	3.370	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	60060344	DWUKGSDUSBQBQF-RUZDIDTESA-N	559.666	3.285	0	40	KGAB	
COc1ccc(C(=O)N[C@@H](C(=O)OCCCOC(=O)[C@H](NC(=O)c2ccc(OC)cc2)C(C)C)C(C)C)cc1	102896077	OKGPWPOIMVJJQQ-JWQCQUIFSA-N	542.629	3.389	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccccc3C)S(=O)(=O)c3ccc(C)cc3)CC2)cc1	113633421	BNBORSTZWXRIKM-UHFFFAOYSA-N	541.695	3.340	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	222785851	AEVILKVFEFHJIJ-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222965215	LUCUDZCKYXEMQW-CQSZACIVSA-N	526.442	3.470	0	40	KGAB	
Cc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccccc1	224281335	MOBZNUFAILOLON-UHFFFAOYSA-N	557.694	3.170	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224339441	HXAFNOFIACDABS-OAQYLSRUSA-N	538.066	3.211	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224381310	UTBIQGHMTOUPLJ-QHCPKHFHSA-N	549.665	3.475	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225727457	MXHHVPVNVUPNKR-JOCHJYFZSA-N	519.664	3.110	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	260707610	PLPHAGPXVHAXMI-XMMPIXPASA-N	519.664	3.192	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260978378	NQXJERZSYXWOGE-ROUUACIJSA-N	538.066	3.209	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(O)c(OC)c3)c2=O)=N1	408871620	HXEGSBXJOVSZPK-CBYYHRJHSA-N	538.622	3.310	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409088515	FWLDGBVBAJTHCA-WRQIZBEHSA-N	631.501	3.432	0	40	KGAB	
CCC/C(NC(=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)=C(/[O])C(=O)NC1CC1	1560410239	WHLHRWIMJBOQFE-AIHWOKLXSA-N	678.855	3.150	0	40	KGAB	
COC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccc(C(=O)OC)cc3)=CC(=O)N2[C@H]1c1cccc(OC)c1	1441783	FZMUERIRTCATJN-QFIPXVFZSA-N	521.551	3.438	0	40	KGAB	
COC(=O)c1ccc(CSc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)s2)cc1	2654472	WQAZMUSOTOXQNA-INIZCTEOSA-N	526.596	3.380	0	40	KGAB	
COC(=O)c1ccc(CSc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)s2)cc1	2654473	WQAZMUSOTOXQNA-MRXNPFEDSA-N	526.596	3.380	0	40	KGAB	
O=C(CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1)NCc1ccco1	2976296	HBAWGWWMULJGHR-UHFFFAOYSA-N	504.612	3.477	0	40	KGAB	
Cc1c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c(=O)n(-c2ccccc2)n1C	3228111	ISIHYCRNPOULAF-UHFFFAOYSA-N	560.632	3.027	0	40	KGAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)NCc1ccc(Cl)cc1	3237710	APVQDRWXCNMPBW-UHFFFAOYSA-N	521.806	3.141	0	40	KGAB	
CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)nc1C	3274569	RXEPSYRHFBIBTK-UHFFFAOYSA-N	521.551	3.001	0	40	KGAB	
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(OCc1ccccc1)OCc1ccccc1	4705760	BXUMPCPEVFVVPT-VVZGZWEYSA-N	588.606	3.036	0	40	KGAB	
CO[C@@H]1[C@@H](O)[C@H](C)O[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)CC[C@]43O)C2)[C@H]1O	8214745	VPUNMTHWNSJUOG-AQHXRYKFSA-N	534.690	3.110	0	40	KGAB	biogenic,in-vitro
Cc1ccc([C@H](C(=O)NCc2ccc(F)cc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)o1	12467397	YQDDGTNHMPLSBG-HXUWFJFHSA-N	511.535	3.158	0	40	KGAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1-n1cncn1)c1cccc(Oc2ccccc2)c1	12623927	UIAFMJVRMLFMRD-UHFFFAOYSA-N	505.556	3.333	0	40	KGAB	
Cc1ccc(Br)c(NS(=O)(=O)c2cc(NC(=O)c3cc(=O)[nH]c(O)n3)ccc2Cl)c1	13027853	MJBJKVWGVCMLAT-UHFFFAOYSA-N	513.757	3.253	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4OC)CC3)cc2c1	19973276	CKJPYGYRTZXBIH-DEOSSOPVSA-N	503.607	3.198	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl	20106606	DPYJWBDBYYNGKO-UHFFFAOYSA-N	516.041	3.072	0	40	KGAB	
COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NCCc3ccc(OC)c(OC)c3)[C@H](O)[C@H]2[C@@H]1C	67898966	AQBNSGVPJGHWIP-MXWBQHRFSA-N	518.695	3.343	0	40	KGAB	biogenic,in-vitro
CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1	70687083	HEXCLMVXTUWSSM-PHXCCWLDSA-N	582.723	3.220	0	40	KGAB	biogenic
CCOC(=O)C1=C(N)n2c(s/c(=C/c3cccc(Br)c3)c2=O)=C(C(=O)OC)[C@@H]1c1cccc(Br)c1	97968562	QDLRWCFGCWRDPZ-ZKTNYTPDSA-N	620.319	3.075	0	40	KGAB	
COC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	100414061	FNMIZUSKQMFBOH-AJTFRIOCSA-N	595.674	3.351	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3ccccc3F)CC2)cc1OC	104614047	GAFRFCDQYPJFIX-UHFFFAOYSA-N	541.645	3.425	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	222852554	KZPDDUOEFAYDGF-AREMUKBSSA-N	523.655	3.156	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223078243	BVMAMDKEJANSLH-HXUWFJFHSA-N	517.648	3.213	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223292225	AREINGGXJGSFFY-LJAQVGFWSA-N	531.653	3.163	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223924431	YFUMZMSUVSIRSK-KRWDZBQOSA-N	550.475	3.317	0	40	KGAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc2O1	226073961	JJUGTAMZMXWOKL-SANMLTNESA-N	537.613	3.337	0	40	KGAB	
COc1ccc(CCNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408978991	KSRNIMHNQWGNFP-UHFFFAOYSA-N	512.628	3.305	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Br)OCO4)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409040743	UJAOYOGXNIRETC-BBZDMTTGSA-N	659.511	3.240	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OCC	409216251	JGFJPJHPIVXZGS-VCHYOVAHSA-N	611.364	3.302	0	40	KGAB	
CC(C)N1CCN(CC(=O)N2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N(C)Cc3ccccc3)C2)CC1	585287472	XUCBIGWFFIUKCJ-PMERELPUSA-N	557.135	3.391	0	40	KGAB	
Cc1nccc([C@@H]2CCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)n1	643558199	HHRMZLPWUZIEEJ-VWLOTQADSA-N	505.663	3.452	0	40	KGAB	
CC(C)c1nccn1CCCNC(=O)[C@@H]1CCC(=O)NCCCCCOc2ccc(Cl)cc2C(=O)N1	643571106	XELXDJOKSRMMLX-NRFANRHFSA-N	518.058	3.424	0	40	KGAB	
COC(=O)[C@@](O)(c1c(-c2ccccc2)c([C@](O)(C(=O)OC)C(F)(F)F)n2ccccc12)C(F)(F)F	3200361	DQZKNKPXKJGXIU-PMACEKPBSA-N	505.367	3.452	0	40	KGAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)n2Cc2ccccc2)cc1	9390775	CFTRAPIXCXOYLI-UHFFFAOYSA-N	509.617	3.156	0	40	KGAB	
Cc1cc(C(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3C2CC2)c(C)n1C[C@H]1CCCO1	13163472	YBEYHQQUUJSGRG-PIIWDFAUSA-N	505.571	3.151	0	40	KGAB	
COc1ccccc1C(=O)Nc1ccccc1-c1nnn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)n1	13562134	HTJPUPLDMISAOQ-UHFFFAOYSA-N	515.549	3.089	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCC1)N1CCN(Cc2ccccc2)CC1)OCO3	20081125	XSWGPVLQHJTELJ-AREMUKBSSA-N	513.602	3.266	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2)c2ccccc2)cc1OC	20110498	UKWRBMYBIYPKGI-UHFFFAOYSA-N	506.584	3.401	0	40	KGAB	
COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c1OC	38145729	CMSARTWVCMBUKC-IADCTJSHSA-N	586.649	3.477	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1OC	38145756	OKWKGKJOCRGRMZ-HLADLETHSA-N	586.649	3.477	0	40	KGAB	
COC(=O)Cn1c2c(sc1=O)[C@@H](c1cc(OC)c(OC)c(OC)c1)CC(=O)N2c1ccc(F)cc1	66089724	QZAJUEAJTZUTDV-MRXNPFEDSA-N	502.520	3.448	0	40	KGAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CCN(C(=O)OCC)C2	97963541	DTPZADRDCDNEDU-UHFFFAOYSA-N	535.644	3.476	0	40	KGAB	
O=C(CCl)Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I	97978496	ASBGVYOIJLROJS-UHFFFAOYSA-N	635.317	3.074	0	40	KGAB	in-vitro
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccc(F)cc2)cc1	100081002	YMIYNRSYEUHQCK-UHFFFAOYSA-N	575.684	3.261	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc(F)c1	100294738	CIINUPZUWPZBMI-SAUQAEGZSA-N	531.606	3.112	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCC(=O)Nc1ccccc1C	100375616	IZSKFBFYGNFXJY-HZHRSRAPSA-N	539.610	3.306	0	40	KGAB	
O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	195529813	DLLWHYPYPMNOST-XGQMFZMJSA-N	524.477	3.479	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](C)N(Cc2ccccc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1	222706597	OUXDKOFRESRVRB-QFIPXVFZSA-N	523.655	3.191	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2ccc(F)cc2)cc1OC	223847631	YTINOMWLSICNMN-UHFFFAOYSA-N	506.527	3.373	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224141594	QMQWCWPOIGQACQ-INIZCTEOSA-N	568.490	3.276	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	225003479	GEPJBUBCAQZTOE-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225030267	YXRZRIBWUBLDBK-HSZRJFAPSA-N	511.644	3.478	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225434250	JWRAPDCMEHOSRK-DEOSSOPVSA-N	503.665	3.227	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)c2ccccc2O1	226049389	FKFFMJVDCVCZOX-QHCPKHFHSA-N	510.568	3.166	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260902829	FCAXPMOBUZEUJD-VXKWHMMOSA-N	545.702	3.379	0	40	KGAB	
COc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260908874	PZLYTTRAWQZZQS-JOCHJYFZSA-N	517.692	3.473	0	40	KGAB	
O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1ccc(Br)cc1	408545293	XKWYIELYCGBEHI-UHFFFAOYSA-N	501.410	3.367	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408942867	LKTIPUHKQAFCCV-BFHGZXLWSA-N	535.405	3.438	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(O)c(OC)c4)c(=O)n32)cc1OCC	408956238	ZEZLDDSPELYILZ-PBDXZUMESA-N	636.464	3.134	0	40	KGAB	
COC(=O)COc1c(I)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1I	409106195	MMULNBUQIKUCII-UGZWPXFQSA-N	631.182	3.045	0	40	KGAB	
COc1ccccc1CC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](C(C)C)NC(=O)C1	643556007	CZKHCGBSFONTSY-JOCHJYFZSA-N	516.038	3.463	0	40	KGAB	
O=C(Cc1noc2ccccc12)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578224	ROPZBXGXYOJUSO-RRPNLBNLSA-N	549.668	3.320	0	40	KGAB	
Cc1ccc(C(C)C)cc1OCCNC(=O)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CCOc2ccccc2C(=O)N1	643578733	GZFODEODWIIWET-VMPREFPWSA-N	614.743	3.380	0	40	KGAB	
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1cccc(Br)c1	3221373	ODTBTKDOUNIFSB-UHFFFAOYSA-N	524.418	3.495	0	40	KGAB	
Cc1c(NS(=O)(=O)c2cc(C(=O)NCc3ccco3)ccc2Cl)c(=O)n(-c2ccccc2)n1C	3224696	LSUXYYFDHMTCCD-UHFFFAOYSA-N	500.964	3.462	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(OC(C)=O)c4)c(=O)n32)cc1	8834805	ISKOHGRYYXFEPN-XPCGLTFESA-N	506.580	3.121	0	40	KGAB	
COc1ccc(-c2nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	11758147	LVUHNDFEEDYFCC-UHFFFAOYSA-N	547.515	3.332	0	40	KGAB	
C[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)CC1)C(=O)O	15970349	LBKKXZHONYYZHI-YKSBVNFPSA-N	535.641	3.498	0	40	KGAB	biogenic
COc1cc(CN/C(C)=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OC	25178971	TXRRUHCJGIQTKR-LDADJPATSA-N	504.337	3.122	0	40	KGAB	
CN(C)C(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1	32971901	ALCHRELPEPNISJ-UHFFFAOYSA-N	506.628	3.147	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	34889708	IVOBPAZOPKGVFW-UBXANZILSA-N	500.523	3.408	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OCC(=O)O)c4)c(=O)n32)cc1	97959065	LWRLCERAFCMJIN-QFDNUGPTSA-N	555.612	3.346	0	40	KGAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)C)cc1	103014639	MAYPQDLKIUNKED-UHFFFAOYSA-N	553.703	3.354	0	40	KGAB	
O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O	107120579	PJZVZKCWWHFHFH-SRDPGZLCSA-N	508.383	3.097	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222856586	IHQBIJOVFWBZJW-AREMUKBSSA-N	553.681	3.164	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223397708	VLWLTEBHODCWSP-LJQANCHMSA-N	516.447	3.321	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	223452941	CKKCSWSEMZTSFD-JOCHJYFZSA-N	510.056	3.448	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223567587	ZKJOEYXUCJYAIA-KRWDZBQOSA-N	510.454	3.077	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223711550	YKKHFBPJDXLYCB-QGZVFWFLSA-N	524.039	3.168	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223907829	ONJGJGJBFUJEGK-HNNXBMFYSA-N	533.453	3.299	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224326097	LBJRGPCNZJSAJI-FQEVSTJZSA-N	526.055	3.067	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	408926435	NJGPOTQHEFGFEP-AFHVAHMMSA-N	571.449	3.356	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccc(C(=O)O)cc4)c(OC)c3)C2=O)o1	409401359	XHCZUSFBFCTJQA-ODLFYWEKSA-N	506.467	3.445	0	40	KGAB	
Cc1noc(C)c1CN1CCC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1	1548888907	BYBANDOQINEIGE-GJZUVCINSA-N	616.687	3.294	0	40	KGAB	
COc1cccc(-c2ccc3c(c2)OCCC2(CCN(CC4CCCC4)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1	1548889639	JQXCYQDQHHDKBB-VPUSJEBWSA-N	583.751	3.410	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)CN2CC[C@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)CC1	2037879309	MKDJNLNELDFJEB-YPKYBTACSA-N	643.829	3.025	0	40	KGAB	
Cc1cccc2nc(C(=O)N3CC[C@@H]4NC(=O)[C@@H](Cc5ccccc5)NC(=O)C5(CC=CC[C@@H]4C3)CCOCC5)cn12	2037884912	HYFGPLVXGQYDCD-KWXIBIRDSA-N	569.706	3.464	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccccc1F	903542	CEZKTMJHOHIXRH-HXUWFJFHSA-N	510.570	3.367	0	40	KGAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	6822133	SHGMFQZONLWRBB-YADARESESA-N	567.668	3.087	0	40	KGAB	
COc1cc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc(OC)c1OC	6906375	ZPGZTFZOIJVUNR-JOCHJYFZSA-N	553.641	3.297	0	40	KGAB	
CCOC(=O)c1ccc2sc(NC(=O)COC(=O)CCC(=O)Nc3ccccc3C(=O)OC)nc2c1	9261814	CIXFXWFGMRGYGQ-UHFFFAOYSA-N	513.528	3.160	0	40	KGAB	
Cc1ccc(-c2coc3cc4oc(=O)c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(C)c4cc23)cc1	12889115	IRNWXCAQIUDYCF-NRFANRHFSA-N	505.527	3.383	0	40	KGAB	biogenic
Cc1c(NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)OCc2ccccc2)C(C)C)c(=O)n(-c2ccccc2)n1C	12949395	AUBIIPSJWKYQFT-SIKLNZKXSA-N	508.575	3.306	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(C)o2)n2c(s/c(=C3\C(=O)Nc4ccccc43)c2=O)=N1	17135922	KDXHJDOXFDRGKR-FEYWKWKCSA-N	510.575	3.406	0	40	KGAB	
COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)S(C)(=O)=O)c1	20060794	NLPRYIGTTVNWOW-UHFFFAOYSA-N	503.602	3.209	0	40	KGAB	
Cc1c(C(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)oc2c(Cl)cccc12	32971929	GRTIYRULFAUADG-UHFFFAOYSA-N	518.014	3.244	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	33738724	XIWVGDPYHWTJSB-RWTNITNYSA-N	508.596	3.300	0	40	KGAB	
CCOc1cc([C@@H]2CC(=O)N=C3NC=NN32)ccc1OCC(=O)Nc1ccc(Br)c(C)c1	38202957	WZTXENTZLGEPAT-KRWDZBQOSA-N	500.353	3.350	0	40	KGAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccn(C)n3)n2C[C@@H]2CCCO2)sc(C(C)=O)c1C	97945624	YWXMAMDJRRMQRI-HNNXBMFYSA-N	532.648	3.338	0	40	KGAB	
Cc1ccc(CN(c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc2)S(C)(=O)=O)cc1	100086296	WPGAYQCVYLLRNU-UHFFFAOYSA-N	541.695	3.416	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5c(F)cccc5Cl)c4n3)CC2)cc1	100471779	OTJIJLHGAOBPQH-UHFFFAOYSA-N	560.011	3.294	0	40	KGAB	
CN1O[C@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]2[C@H]1c1coc2ccccc2c1=O	100919345	BEXYXJIGSNKGHN-ZHALLVOQSA-N	522.867	3.244	0	40	KGAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl)NC(=O)NCc1ccccc1	103089709	ZNQPLPZQBKAPIH-UHFFFAOYSA-N	571.055	3.034	0	40	KGAB	
COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)c(N)n(Cc2ccccc2)c1=O	103091247	LFVQWFJHUDVRIJ-UHFFFAOYSA-N	592.608	3.377	0	40	KGAB	
COC(=O)c1c(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc(C)c1C	103102404	HHPOIQODRGNVCZ-UHFFFAOYSA-N	565.453	3.275	0	40	KGAB	
CCOc1ccc(C[C@@]2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1	104142610	PBHSUTVOMCBMSY-OVWOLCBMSA-N	554.647	3.174	0	40	KGAB	
Cc1ccc(CNC(=O)[C@H](C)N(Cc2ccccc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1	222705940	JDUBTIQLGPCDCB-QHCPKHFHSA-N	507.656	3.490	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	222808164	LYLWICBDJQQKAB-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223101952	BZQBMYFOPJQRDN-VWLOTQADSA-N	511.619	3.368	0	40	KGAB	
COc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	224366581	OOGALBZGHWRYLR-UHFFFAOYSA-N	511.438	3.195	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224569896	GCIWYDSIUOXRSL-FQEVSTJZSA-N	526.055	3.067	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224699904	PDCKLLGNQVJENG-QGZVFWFLSA-N	550.475	3.316	0	40	KGAB	
COc1cccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccccc2)c1	224709208	JWMRKHDPMXTGDE-UHFFFAOYSA-N	509.628	3.039	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224751671	MDAOMLIQQNWJOE-QHCPKHFHSA-N	507.628	3.180	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224921674	GHUWGBABRJUQRW-QHCPKHFHSA-N	549.690	3.058	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224942658	WIXNIRMBGHGXPF-IBGZPJMESA-N	519.639	3.467	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	225579308	LNPLXUASEWNYGA-AREMUKBSSA-N	507.656	3.456	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225657530	IHDCKVGCQGSCMK-XMSQKQJNSA-N	535.638	3.433	0	40	KGAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)CN(C)S(=O)(=O)c4ccc(OC)c(C)c4)cc32)cc1	226044999	MXLXZLWQSWQQSB-UHFFFAOYSA-N	523.611	3.474	0	40	KGAB	
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226079117	CPBIQYWQKAYRHZ-UHFFFAOYSA-N	533.716	3.153	0	40	KGAB	
COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21	245230004	JUQPCGQBMNDJTC-GFXAMXPBSA-N	504.514	3.362	0	40	KGAB	
Cc1cc(NC(=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)no1	245230630	VLTALBNDTZYDIK-JTRNISLESA-N	512.994	3.231	0	40	KGAB	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccc(Cl)c3Cl)c3sc(=O)[nH]c3S[C@@H]12	245241937	UFSPHZBOERBDDI-PYTQFWQNSA-N	511.408	3.301	0	40	KGAB	
CC(C)(O)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	257448728	ITMUUFDDBRYVNJ-USNIZXDJSA-N	518.691	3.153	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)C1	260749163	TYCOUXOMXCUEKA-KRWDZBQOSA-N	536.079	3.443	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC)c2ccccc2)cc1	260863079	VHTORAMBNNUFAG-OAQYLSRUSA-N	539.654	3.453	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)cc1	408678935	KUDNUCFDWAQVKZ-UHFFFAOYSA-N	525.718	3.478	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@H]3C(=O)NC(=S)N(c4ccc(C)c(C)c4)C3=O)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408830708	GHFUGEYCZGHFMA-QNIXBDOOSA-N	632.764	3.218	0	40	KGAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	409013556	KUGSYDMPFDYWRL-MKWGYRPRSA-N	582.675	3.238	0	40	KGAB	
O=C(COc1ccc(CN(CCCO)C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1)N1CCOCC1	585269614	BXUHHNUVHONHIS-VWLOTQADSA-N	531.653	3.278	0	40	KGAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2c[nH]c3ccccc23)CCC(=O)NC2(CCCC2)C(=O)N1	643571536	DQNDABMVXBDIPP-SVBPBHIXSA-N	587.721	3.368	0	40	KGAB	
CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1	2709500	TYJUGSFZMAHLJT-UHFFFAOYSA-N	517.633	3.259	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6445322	VNTFUDWMLJNOSX-QPPBQGQZSA-N	535.605	3.001	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1	6601695	VDWQAKOHAONKGF-NZQKXSOJSA-N	537.642	3.215	0	40	KGAB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1	17466470	NDDHPYYLANCAQN-KRWDZBQOSA-N	526.567	3.111	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OCC)c(Cl)c2)CC1	22248131	OPZATMWTRWSBNZ-QFIPXVFZSA-N	523.051	3.430	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1Cl	39986569	WKDKJPUBXVXUQJ-UHFFFAOYSA-N	514.984	3.192	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1	60028256	UXARLULXGIYKEF-UHFFFAOYSA-N	544.095	3.216	0	40	KGAB	
CCc1ccccc1N(CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)S(=O)(=O)c1ccccc1	100083905	SJLZQHSHJQXDAH-UHFFFAOYSA-N	541.695	3.286	0	40	KGAB	
CCCc1nn2c(=O)c(C(c3cccc(C)c3)c3c(O)nc4sc(CCC)nn4c3=O)c(O)nc2s1	100538986	UGWWGUHJXGUWNW-UHFFFAOYSA-N	524.628	3.420	0	40	KGAB	
COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	100627009	AXXUIHPTPCMHLG-RBJSKKJNSA-N	595.649	3.044	0	40	KGAB	
CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cc(C)ccc21	100877188	UYGWWMDWQIIROO-SDORMZKBSA-N	531.656	3.113	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2c(C)cc(C)cc21	100910631	NKKFRXWSDSOJQU-BVKCHYSWSA-N	531.656	3.032	0	40	KGAB	
Cc1c(NC(=O)[C@@H](C)OC(=O)[C@H]2CS[C@@]3(c4ccc(F)cc4)CCC(=O)N23)c(=O)n(-c2ccccc2)n1C	103067948	UAGUUJAZAFUUQH-OYBFMBOMSA-N	538.601	3.085	0	40	KGAB	
COc1ccc(Oc2coc3cc(O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)ccc3c2=O)cc1	103692530	MRKBUKQVEVNIGL-DJLMICKFSA-N	614.556	3.056	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	222422633	NVJSCOBRWHIUEC-HXUWFJFHSA-N	555.628	3.264	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	223411156	MDEOLUDZSZSTFD-XMMPIXPASA-N	503.665	3.412	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223424515	HVEAWQWVBPLSFL-SANMLTNESA-N	571.671	3.385	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223789976	RHFKCKIMIOWQAA-AWEZNQCLSA-N	504.411	3.452	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223796043	IVAODPJADCCKSM-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224159801	LFRRLLZEEUHIAE-FQEVSTJZSA-N	501.649	3.153	0	40	KGAB	
O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224437766	AMGVCKPNMNLSKZ-UHFFFAOYSA-N	628.556	3.405	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224615015	IFXIADJLESVDMS-QFIPXVFZSA-N	517.648	3.069	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224631205	RYAYYADMVGWAAI-HNNXBMFYSA-N	501.983	3.326	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)s1	224993384	HUIULXURXXSUMQ-UHFFFAOYSA-N	543.048	3.299	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1	254749960	YNMTXMWABYWKDJ-OAQYLSRUSA-N	541.423	3.347	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCC(=O)Nc1ccc(C)cc1	408590821	ICKVNTXAMQQIQS-CAOOACKPSA-N	532.347	3.151	0	40	KGAB	
O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C1CCCC1)CC2=O)NCCN1CCCC1	958317679	CPQBKVSNOGRMEJ-DQEYMECFSA-N	508.707	3.447	0	40	KGAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccccc1Cl	2305856	OQILUKQKKNCNIB-FBHQFGEZSA-N	529.014	3.095	0	40	KGAB	
CO[C@H]1OC[C@@H](N(C(C)=O)C(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	4921499	LWUZIYGEVJBMDR-IKOOFXLXSA-N	517.534	3.498	0	40	KGAB	
CC(C)(C)NC(=O)[C@@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2	6074376	KGLAQMWSTWHXMQ-OAQYLSRUSA-N	534.598	3.337	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)cc1	7060743	QDEPMUYVPAFKIY-ABYGYWHVSA-N	602.623	3.282	0	40	KGAB	
Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12	11867040	IBWNNXVKFROASK-SMSORMJASA-N	518.610	3.341	0	40	KGAB	biogenic
COC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	12498012	DPARYAMXKANGKR-NLJXWPIHSA-N	502.498	3.116	0	40	KGAB	
CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2CC)cc1	15978753	VXLSGYFZOFYWHK-UHFFFAOYSA-N	516.649	3.484	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccc(Br)cc1	23078998	NHJRQKVLGLHVGS-UHFFFAOYSA-N	524.437	3.391	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	59930004	UDUONQYDEBWGPR-SANMLTNESA-N	551.665	3.048	0	40	KGAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)Nc1nnc(SCc2ccccc2)s1	97982377	UTERAZVGAVEJIA-DHZHZOJOSA-N	561.736	3.378	0	40	KGAB	
CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(s/c(=C/c4ccc(Br)cc4)c3=O)=N[C@]12c1ccccc1	97999998	HEZFZRZDWSGYCE-KQAMPPAFSA-N	560.477	3.381	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	100336749	NVGFJHFDNDMYIW-DWACAAAGSA-N	545.571	3.411	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1	104614248	DOIFFHDCADMFFP-UHFFFAOYSA-N	528.439	3.470	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	105501298	VHJZNZZJPGSJPK-YVLHRROSSA-N	585.432	3.215	0	40	KGAB	
CC(=O)OC[C@H]1O[C@H](Oc2cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170621351	RXIOQRJGJTYZPF-BSNVCIOISA-N	618.975	3.281	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CS(=O)(=O)N4CCCCC4)cc3)cc2)n1	215963855	SPIWXEXOIQUPAD-UHFFFAOYSA-N	529.644	3.154	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(F)cc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1	222860755	WAAFJMGPLIGJRS-NRFANRHFSA-N	541.645	3.330	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	222885182	FVAPMAHDXBPZAG-JOCHJYFZSA-N	553.681	3.413	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NCc2cccnc2)cc1	222947849	VNLINBOVTJLABI-NRFANRHFSA-N	538.670	3.055	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223173535	WKWCETUJJRZMDS-LJQANCHMSA-N	509.072	3.286	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223229174	QIXOPDRKSIQRHX-GOSISDBHSA-N	527.062	3.426	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223691255	WQOWWZMLTQQCCW-JOCHJYFZSA-N	533.691	3.234	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224181311	PLTMTMUTFXIWHS-RUZDIDTESA-N	514.692	3.474	0	40	KGAB	
COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C(=O)N1CCCCCC1	224381235	UAEBKPLVRABSNX-UHFFFAOYSA-N	579.741	3.243	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225205421	UFCBTBCTPZEGBA-NRFANRHFSA-N	540.082	3.457	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225438031	MJEYGZUJJVUGBV-JOCHJYFZSA-N	585.508	3.433	0	40	KGAB	
CC(C)c1nc2ccccc2n1CCCC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c(N)ncnc31)CO2	257276899	NVOZMQAFAAVWKV-SKCUWOTOSA-N	546.676	3.436	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261002296	RUVZTLSFQRJZOY-OFNKIYASSA-N	531.675	3.254	0	40	KGAB	
COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccc(OC)c4)cc3)CC2=O)cc1	408636813	CSSCBBWEWVLTRN-NRFANRHFSA-N	531.517	3.480	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032479	JQXJTGHJUDVRGG-VCDQAHEJSA-N	631.501	3.217	0	40	KGAB	
Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(I)cc(I)c3O)C2=O)c1	409104475	IZBNSVWWYWWPJF-VIZOYTHASA-N	603.154	3.441	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1ccc(C(=O)O)cc1	409136994	SUIVNCGXKDMNOV-HYARGMPZSA-N	526.567	3.258	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c2=O)=N1	409139285	CCUSUJNOSIOCDV-KQAPWQHSSA-N	559.644	3.432	0	40	KGAB	
COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O	409413826	KJFFGLYIVADYJB-OAQYLSRUSA-N	514.582	3.472	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC)cc1	627982	KBLXIQCKFDJEIA-ZRELAVNMSA-N	557.422	3.105	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1	38145794	KMZDAUWGOMFZCP-IRPSRAIASA-N	556.623	3.468	0	40	KGAB	
COc1ccc2c(C)c(CCC(=O)N3CCC(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)CC3)c(=O)oc2c1C	70700957	UDDLQPQKIJUXHP-DEOSSOPVSA-N	534.609	3.402	0	40	KGAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Cl)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	106075567	OGKMNEKSWDOLMM-VVOOWDFBSA-N	529.014	3.478	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	197824096	NFTQZYDZRKVIKG-NDEPHWFRSA-N	640.765	3.190	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222417767	OUWHLCNZDLEGNG-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1OC	222797823	LFDUYYDUDGSEOU-KRWDZBQOSA-N	540.082	3.455	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@@H](C)C(=O)NCc2ccccn2)cc1	222965685	WBJSFTGRTGXTDO-NRFANRHFSA-N	550.681	3.197	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223003913	AFWSYKRHXWCQCT-HNNXBMFYSA-N	560.898	3.431	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223273147	PXACDQVYGMKNLE-FQEVSTJZSA-N	500.448	3.476	0	40	KGAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223483392	JSFXXFHVOGYDOZ-RUZDIDTESA-N	569.655	3.388	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	223805260	KMJJILZWPFRDOI-FQEVSTJZSA-N	529.659	3.356	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	223993088	NANZSVAKFZENQC-OAQYLSRUSA-N	503.665	3.412	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224025835	ZTEBEHGZLPZTJR-FQEVSTJZSA-N	531.675	3.254	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1	224131760	ZXMZJKQEYMUXOZ-QHCPKHFHSA-N	516.708	3.414	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224659575	XBZLMWJTUUWOIM-QHCPKHFHSA-N	513.660	3.499	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225679608	MDJDITBOCDCBBP-FQEVSTJZSA-N	519.664	3.192	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2[C@H]4[C@@H]3C(=O)N(c4cccc(C(C)=O)c4)C(=O)[C@@H]32)c1	252444313	BPVWDCQDVOVSHF-NAFXPLBZSA-N	508.530	3.065	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCO2	260704543	AZGMXMTVQDCZOJ-QGZVFWFLSA-N	524.039	3.167	0	40	KGAB	
CN(CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(Br)cc1	260822835	BAFFYDGZOHSZKH-HSZRJFAPSA-N	558.454	3.180	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260870790	FGKKWZAWFXTEJG-GOSISDBHSA-N	540.082	3.313	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261050249	LVRIQHVJCBLWSE-ROUUACIJSA-N	582.517	3.318	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC(=O)OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408830229	OVEYJSSCQNPFEQ-QYAMMSNYSA-N	615.502	3.430	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	408858794	PQNXYTRLEWJMFA-XOYGFPHKSA-N	648.532	3.016	0	40	KGAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	409029086	VQGSOLQOWCWEKR-HXUWFJFHSA-N	559.666	3.293	0	40	KGAB	
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(=O)NC[C@H]1O[C@H](CCOc3cc(-c4ccccc4)ccc3C(=O)N2)CC[C@@H]1O	514287470	FAUFSCGNSKJHCW-ZUGAHZRVSA-N	565.667	3.269	0	40	KGAB	
CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3nnn(-c4ccccc4)c3C)CCO2)C1=O	643557723	VTWKUNUQZUITNZ-LJAQVGFWSA-N	517.630	3.441	0	40	KGAB	
COc1ccc(-n2nc(C(=O)N3CCC4(CCCCNC(=O)c5ccccc5OC[C@@H](C)NC4=O)CC3)nc2C)cc1	643560991	UASYTJGSGKNSKW-OAQYLSRUSA-N	574.682	3.304	0	40	KGAB	
CN1CCOc2ccccc2CCCCC2(CCN(C(=O)CC3CCN(S(C)(=O)=O)CC3)CC2)C1	643570370	BOYGPFGICUHFHH-UHFFFAOYSA-N	505.725	3.394	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	2058648	OMKJZKQEXBAVTA-RWTNITNYSA-N	599.459	3.411	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1ccccc1Cl	2278556	GDFLMUYHFTXZCP-AGGMBTAESA-N	507.999	3.188	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CCN(c4cc(C)ccc4C)CC3)cc2c1	20082356	RZXBZWYTVSJUTB-AREMUKBSSA-N	501.635	3.252	0	40	KGAB	
CCOC(=O)c1c(NC(=O)CN2CCC(C(=O)OC)CC2)sc(Cc2ccc3c(c2)OCO3)c1C	25388250	IKGKONIRCGEIOT-UHFFFAOYSA-N	502.589	3.376	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccc(OC)c(OC)c2)C(=O)Cn2nnc3ccccc32)cc1	100293222	SXZWDHFUERATRB-OOWIMERYSA-N	615.687	3.343	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	100534438	DWGNLUPSJMJNNZ-IYMWYRQMSA-N	559.438	3.284	0	40	KGAB	
COc1ccc([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](C(=O)O)C(C)C)C(=O)[C@@H]23)cc1OC	100922152	NAMMCIQHOMZPSQ-UPXFXFNLSA-N	544.651	3.036	0	40	KGAB	
CCCC[C@H](C(=O)N1CCOCCOCCN(C(=O)[C@@H](CCCC)N2C(=O)c3ccccc3C2=O)CCOCC1)N1C(=O)c2ccccc2C1=O	150477385	NHDNAOFDQGXEKJ-ROJLCIKYSA-N	704.821	3.417	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c2ccccc2O1	222708499	BITNMOZLCYRNGO-VWLOTQADSA-N	522.579	3.174	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223378969	LXCRQPIRQNWHCT-RUZDIDTESA-N	569.680	3.461	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223850789	OTYQBBXLMSBSOK-AWEZNQCLSA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224369593	RAZQEGBNJGYNEL-HXUWFJFHSA-N	514.019	3.197	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)CC2)cc1OC	226074462	UCRJYZUFNXTLOA-GDLZYMKVSA-N	593.702	3.258	0	40	KGAB	
CC1(C)C[C@H](OC(=O)c2ccccc2)[C@]2(CO)[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]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1	253529565	GRNFGBBADZIGAQ-PKSUGOEQSA-N	873.090	3.235	0	40	KGAB	biogenic,in-vitro
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(OC)c(OCC(=O)O)cc3Br)c2=O)=N1	409032300	CJYKNFMZRFTVDI-WNBZBHRJSA-N	587.448	3.033	0	40	KGAB	
CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)cn(CC(=O)NCc3ccco3)c12	409123168	FHQCJWHLMWFYCP-XKZIYDEJSA-N	536.610	3.008	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(I)cc3)CC2)c1	409314790	TWWHZIZHULRCSU-UHFFFAOYSA-N	530.384	3.348	0	40	KGAB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@]1(CC(=O)N2)C(=O)N(Cc2cc(F)cc3c2OCOC3)c2ccccc21	524734093	WCMASWWZGHJOIU-MUUNZHRXSA-N	552.526	3.028	0	40	KGAB	
O=S1(=O)CC[C@H](N(N([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1	575424380	KUEQSSXKLNTPGH-KBPBESRZSA-N	686.466	3.271	0	40	KGAB	
COC(=O)C[C@@H](c1oc(CN2CCc3ccccc3C2)cc(=O)c1O)c1cc2cc(OC)ccc2[nH]c1=O	604404946	MNVAXUHGPWDGHT-JOCHJYFZSA-N	516.550	3.449	0	40	KGAB	biogenic
COc1ccc(CCNC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)CC(=O)N(C)CC(=O)N[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)cc1	643574867	WLMYZEWSKMCOSM-LDNVYYCDSA-N	719.839	3.150	0	40	KGAB	
CCCNC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CCCCCCOc2ccccc2C(=O)N1	1615161413	VTDOIUMJNMBQJX-DTXPUJKBSA-N	649.833	3.371	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)C(=S)Nc1cccc(Cl)c1)OCCO3	891209	BXXULIJKJYVKDJ-UHFFFAOYSA-N	515.035	3.484	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)o1	903919	QIYPOXRFCASUJV-XXBNENTESA-N	506.588	3.373	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	1374815	KSHBCFGGFFWSAY-JOCHJYFZSA-N	536.564	3.142	0	40	KGAB	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1cc(O)c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1	1758814	VUAWWDOTSSJERT-OAQYLSRUSA-N	531.517	3.216	0	40	KGAB	biogenic
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NC(=S)/N=c3\sc4cc(Br)ccc4n3C)cc2)CC1	11852943	HJYSZBFJTKPJFG-ROMGYVFFSA-N	626.580	3.081	0	40	KGAB	
COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc2ccccc12	12467480	SKXBDDMHQZYFQF-OAQYLSRUSA-N	507.572	3.030	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1	12477313	PRTBIJBDCNLIKF-VWNXMTODSA-N	508.598	3.451	0	40	KGAB	
O=S(=O)(c1ccccc1)N1CCN(C[C@@H](O)COc2ccc3cc(Br)ccc3c2)CC1	19832021	HCRWKKPJYKFKIR-OAQYLSRUSA-N	505.434	3.349	0	40	KGAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3c(C)noc3C)CC2)cc1	32994651	VBQUQIIZBIHOFH-UHFFFAOYSA-N	527.599	3.194	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(Br)cc3)c(O)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	79209978	PHGHKHVDCGNPQE-VNFNVIIVSA-N	637.432	3.042	0	40	KGAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N[C@](Cc3ccccc3)(C(=O)OC)[C@@H]2C1=O	100915234	YJTIKQVBSVAFNQ-ZXPXOXBPSA-N	528.561	3.086	0	40	KGAB	
O=C(CN1N=N[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]21)Nc1ccc(Br)cc1	102001553	GSNKBBNTKMHZDV-CVEARBPZSA-N	507.142	3.144	0	40	KGAB	
CCOC(=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([N+](=O)[O-])c1	107565181	QXEWPORTRCMMCE-RZYZHNGTSA-N	602.021	3.140	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccccc4)c4ccccc4O3)cc2)n1	140126932	SNMWPXUKUOXINK-RUZDIDTESA-N	579.660	3.489	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222634260	PSECYGYQUUFTQN-QHCPKHFHSA-N	505.612	3.126	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	222781935	FKPKBECDEXBCCK-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1	223483183	LAEICYKGZLFBLP-UHFFFAOYSA-N	537.436	3.349	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224196054	VGIXUVWHXAHEIX-OAQYLSRUSA-N	524.481	3.467	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260923943	USLPXHKGBLWQMK-OAQYLSRUSA-N	503.665	3.268	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)c(OC)c1	408704313	LRLDKIQJCJXDJV-UHFFFAOYSA-N	591.664	3.418	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@@H]3C(=O)NC(=S)N(c4ccc(C)c(C)c4)C3=O)c(=O)n2[C@H]1c1ccccc1OC(C)C	408830702	GHFUGEYCZGHFMA-PNBITYEWSA-N	632.764	3.218	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccccc1OC	409117927	YDQKVOXRNYMRGR-AYWGPLOBSA-N	595.519	3.221	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(I)c1O	409193047	AQPCGSXSSSKLQI-CAOOACKPSA-N	568.345	3.452	0	40	KGAB	
O=C(COc1ccc(CN(CCO)C[C@@H](O)CN2c3ccccc3Sc3ccccc32)cc1)N1CCOCC1	585270403	VVLSDTXIRDNWBD-XMMPIXPASA-N	549.693	3.382	0	40	KGAB	
COc1cccc(CCNC(=O)[C@@H]2CCC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)COc3ccccc3C(=O)N2)c1	643571475	BQSJBIUORNIWOT-LENAEUCASA-N	699.849	3.042	0	40	KGAB	
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)CSc2nccc(C)n2)c1	643913296	PVXIBMLMJSGAEK-UYGYGLPYSA-N	632.824	3.124	0	40	KGAB	
CC(C)C[C@H](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	12660615	YNIFGNHTUBRHLX-FNVQEOSCSA-N	507.580	3.267	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	19972820	IQNZRJCSGWFICG-HSZRJFAPSA-N	527.551	3.400	0	40	KGAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(Br)cc2)c(Cl)c1	20023207	SOPNIBUEBHQBFF-CYBMUJFWSA-N	505.818	3.283	0	40	KGAB	
CCCc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc(N4CCOCC4)c4ccccc4n3)CC2)cc1	22053364	ZPKCWEAJYLTKCG-NRFANRHFSA-N	509.676	3.486	0	40	KGAB	
CCOC(=O)c1c(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CC[C@@H](C)C2	35529776	BOEMOXCLQWFBLN-CVEARBPZSA-N	525.718	3.445	0	40	KGAB	
CCOC(=O)c1c(NC(=O)CCS[C@@H]2NN[C@@H]3Sc4ccccc4N23)sc(C(=O)OC)c1C	96305959	IXEKOBJUZYCPAG-RTWAWAEBSA-N	508.647	3.369	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	103446859	LCSOLKAHWROVFU-FVECTHPASA-N	533.400	3.171	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222611753	IXEDAKSKOPFENA-LJQANCHMSA-N	543.617	3.202	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	222805808	DEQZHGRQNSEJIM-IBGZPJMESA-N	513.591	3.193	0	40	KGAB	
C[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222813654	ANSNPHZQZFLCHE-NTKDMRAZSA-N	548.105	3.426	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222845380	APSXUVOEMSBOLK-HXUWFJFHSA-N	525.627	3.062	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223075724	ZXJCJPJRNVFJBX-HNNXBMFYSA-N	530.872	3.276	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223452142	QVXHFPODXBYZHD-QGZVFWFLSA-N	511.591	3.073	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223601732	JTDNWHMARJWDHA-JOCHJYFZSA-N	549.690	3.201	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223688269	VTYWPBCYGWPEOT-XMMPIXPASA-N	520.671	3.471	0	40	KGAB	
CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)c2)CC1	224307635	AEGUJTFZZOBUAO-UHFFFAOYSA-N	570.133	3.354	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224623903	AXOKEJYOIUWSEW-QHCPKHFHSA-N	513.660	3.499	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224752080	OYEUMJADRFLRKK-JOCHJYFZSA-N	537.654	3.189	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224998452	GZCWKTAJFZGVDC-NRFANRHFSA-N	532.682	3.347	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225584814	VFJFAOGKRPVIFH-RUZDIDTESA-N	523.655	3.156	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC)S(C)(=O)=O	260860697	QWPCTIDZQRESKR-OAHLLOKOSA-N	500.448	3.485	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	260883576	CGOPFSCQIFAPJN-ROUUACIJSA-N	521.611	3.043	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	261010346	UDSDWXSUFUFMFI-UNMCSNQZSA-N	503.665	3.492	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc(C(=O)OC)c1	408616453	GMAYTARIKWPOLY-UHFFFAOYSA-N	512.540	3.457	0	40	KGAB	
COCCNC(=O)c1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1C	408627243	YRVCXZFEIPMKHY-UHFFFAOYSA-N	507.656	3.467	0	40	KGAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=N[C@@H]1c1ccc2c(c1)OCO2	408730668	GWVQJWBOCCLAPZ-BYHQVZLYSA-N	527.396	3.398	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccccc1OC	409095307	HCYRXKHQFPAJCR-OWXSRONMSA-N	521.639	3.129	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCCn3ccnc3C)c(OC)c2)C[C@@](O)(COc2cc(F)cc(F)c2)C1	585274349	JICICXMAZLSXAA-PMERELPUSA-N	588.652	3.048	0	40	KGAB	
O=C1C[C@@H](C(=O)NC2CCCC2)NC(=O)c2ccccc2OCCCCCCNC(=O)[C@H](Cc2ccccc2)N1	1615155776	HTAKWDVMDZYLHF-UIOOFZCWSA-N	548.684	3.030	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCOCCOCCN	1775937458	IMJARMFRGASVMW-WKNISULPSA-N	660.812	3.136	0	40	KGAB	
O=c1/c(=C/c2ccc(I)o2)sc2n1CN(c1cccc(C(F)(F)F)c1)CN=2	1246640	LZEAZIPNQYYAOA-QPEQYQDCSA-N	505.259	3.010	0	40	KGAB	
COc1ccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccccc5F)c5ccccc54)c(=O)n3n2)cc1OC	2396512	VPDZVMGHIOFMAA-FCQUAONHSA-N	514.538	3.439	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)Nc3cc(OC)cc(OC)c3)C2)cc1	4150066	ZEAKUMPNTQMHBR-ZWKOTPCHSA-N	554.625	3.326	0	40	KGAB	biogenic,in-vitro
COc1ccccc1[C@@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N(C)C	12520965	DENLMFIWCYKXPE-JOCHJYFZSA-N	511.600	3.300	0	40	KGAB	
CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	12529362	TUECFVRCAZHACB-INIZCTEOSA-N	504.543	3.310	0	40	KGAB	
CCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc2c1CCC2	13141493	MFZGWWGOGTYCOV-UHFFFAOYSA-N	512.053	3.012	0	40	KGAB	
O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1	13541440	ZGGQPJGOFVZUNC-ZUVQJFRASA-N	509.896	3.492	0	40	KGAB	
NS(=O)(=O)c1ccc(CCNc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)cc1	25427091	JFGXUKREORFEHK-UHFFFAOYSA-N	509.657	3.493	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)ccc2Cl)C[C@@H](C)O1	32670248	OENMYQFODNMISZ-GXAQHZSOSA-N	501.045	3.378	0	40	KGAB	
CC1(C)OC[C@@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]2OC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)O1	70665462	MIJMDMUBCDQQSU-NSJFTEMYSA-N	541.597	3.464	0	40	KGAB	biogenic
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCCO5)coc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	79210022	BLRBRAOBLXHYAY-UPNJXQDPSA-N	640.594	3.083	0	40	KGAB	biogenic
COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2F)cc1	100378001	JQTUDIRLVBKSRB-SKCUWOTOSA-N	595.649	3.044	0	40	KGAB	
COc1ccc(CN2C(=O)[C@@H]3[C@H](C(=O)Nc4cc(C)on4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100436299	RDEWHQOCIUJXCA-AKFHNLHPSA-N	534.613	3.120	0	40	KGAB	
CCCCNC(=O)C[C@H]1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4)CC3)N2C1=O	101385369	XRXSCBRJUQWTTE-HSZRJFAPSA-N	532.670	3.034	0	40	KGAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1	102099140	AZIQVCNUSABZKX-FGZHOGPDSA-N	534.535	3.338	0	40	KGAB	
CCCCn1c(CCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	103013802	XIDXIIWHVUKJPS-UHFFFAOYSA-N	555.701	3.265	0	40	KGAB	
C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	103129718	DVPLHOMBECVQKI-OAHLLOKOSA-N	523.596	3.430	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222475468	ZBVFJTLHIQENPS-JOCHJYFZSA-N	519.664	3.110	0	40	KGAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)NCCNc2ccnc3cc(Cl)ccc23)c(Cl)c1	222836988	AOLNREQYLRKCNM-UHFFFAOYSA-N	527.430	3.073	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C(=O)NCCCO)c2ccccc2)cc1	223306818	WXRZIAOLDDGQTE-MUUNZHRXSA-N	537.682	3.186	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223580392	MYKKODJEAPVZLQ-QFIPXVFZSA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225019254	UNDQTIOJUXOAED-QGZVFWFLSA-N	540.480	3.167	0	40	KGAB	
CCOc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)n2)cc1	225309782	IUDZUUVYMKXNOQ-UHFFFAOYSA-N	520.980	3.371	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	225664168	NZUTVCZZAIQEQA-SFHVURJKSA-N	540.082	3.313	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260767864	VKWJAKSDYPGCNY-GOSISDBHSA-N	510.056	3.365	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC)c1ccc2c(c1)OCCO2	260853883	BLZUBWOLYWPUKJ-OAHLLOKOSA-N	544.457	3.084	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1Cl	408589919	GLMQWPXUVKYHJG-UHFFFAOYSA-N	506.068	3.484	0	40	KGAB	
Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)c1	408660748	VFJKGHHOAJZPTM-AWEZNQCLSA-N	508.756	3.086	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccc(C)cc1	408836553	SKNKIYNYMUHOAC-WSLJZXJOSA-N	514.607	3.097	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)c1	408925071	SWFBFWSVOCGTAB-KRWDZBQOSA-N	533.628	3.298	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	409107251	RKQHZFSQBHTYIC-PGPKDTDWSA-N	534.619	3.341	0	40	KGAB	
CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O	409184850	YKDMNMUMWLMZPW-KRWDZBQOSA-N	532.785	3.472	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(F)cc3)C2)ccc1OCCCN1CCCCCC1=O	585281050	VVBPCCBRYPZXRI-HKBQPEDESA-N	571.690	3.480	0	40	KGAB	
CCOc1cccc(C(=O)N2CCO[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)c1	585284810	JHLMKVNURZSTMW-AREMUKBSSA-N	502.995	3.278	0	40	KGAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN3CCCC3)cc2)CCC(=O)N2CCC[C@H]2C(=O)N1	643571770	IQSVOSNENRDXCC-AWCRTANDSA-N	603.764	3.002	0	40	KGAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOCc2ccccc2Cl)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643578633	BNUCAZIBFYQGEW-NSOVKSMOSA-N	621.134	3.130	0	40	KGAB	
COc1cccc(-c2ccc3c(c2)OCCC2(CCN(Cc4c(C)noc4C)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1	1548888937	CXTOKNGUZGZYOS-SQHAQQRYSA-N	610.733	3.024	0	40	KGAB	
Cc1nn(C)cc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	922701	RPPOWUCETNSYPK-HHHXNRCGSA-N	529.601	3.425	0	40	KGAB	
O=C(CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccccc3)C(=O)N12)NCCc1ccccc1	2968145	WOSCPRYSFGJXIQ-XMMPIXPASA-N	525.634	3.444	0	40	KGAB	
Cc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	3237814	MRTQIHRJFYILGE-UHFFFAOYSA-N	543.461	3.052	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4OC)CC3)cc2c1	6162932	ZQGFBLKDVVYRMP-NDEPHWFRSA-N	537.624	3.492	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](SC2=N/C(=C\c3ccccc3)C(=O)N2c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8417071	AKCZYLVRRRRJPS-UFHZGIEWSA-N	610.641	3.247	0	40	KGAB	
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)c1ccccc1	8449421	YYEFGQNTJCSVBT-OBZQNDBCSA-N	560.647	3.014	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1cccs1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCC1	12471111	IXVNMHKBGZUMBO-LAUBAEHRSA-N	500.650	3.271	0	40	KGAB	
COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n12	36611051	JUFYXIYZGZEJSM-UDWLIQJJSA-N	512.587	3.438	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O	59923478	QYEAORXVFCXXRN-INIZCTEOSA-N	530.068	3.235	0	40	KGAB	
O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2	101338612	ZGLIELMHMJYRDT-SHJMPOBASA-N	538.535	3.199	0	40	KGAB	
CCn1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21	103015770	BZRQTLMEASFDGD-UHFFFAOYSA-N	583.686	3.256	0	40	KGAB	
O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	103136315	MSAOODUZBNJQRS-UHFFFAOYSA-N	592.095	3.399	0	40	KGAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c1	108329520	PDGVQNKYYZNZMG-PMACEKPBSA-N	541.091	3.364	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223072133	YTSUNRBYBCNDQF-HXUWFJFHSA-N	501.649	3.297	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223195407	AKCJXXRKADBKCE-QHCPKHFHSA-N	503.665	3.492	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223276885	JLDFOSDIYYLGEP-GOSISDBHSA-N	512.415	3.081	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223344422	OTADLMFNSSHEKY-IBGZPJMESA-N	546.473	3.330	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	224548364	AAFRDFVOKLRWAG-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224875865	YZMXTLPATIUPMX-LJQANCHMSA-N	507.628	3.324	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225359770	KCWJYKPSTFSGFT-WOJBJXKFSA-N	519.664	3.110	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225524158	AJTSGRPQEDKGPX-SFHVURJKSA-N	524.481	3.465	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225540264	UDSDWXSUFUFMFI-RBBKRZOGSA-N	503.665	3.492	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1Cl	226076187	IVBHUNVZOMDLSN-UHFFFAOYSA-N	504.996	3.447	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260910728	DAYCXCWBUPSBLF-QGZVFWFLSA-N	528.046	3.443	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	260991312	PZAKCDYOPXBTBF-YKSBVNFPSA-N	503.665	3.346	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	409019776	XXGAKGQUIRSKBV-QTUJNPFGSA-N	617.474	3.041	0	40	KGAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccccc43)c(=O)n21	409122422	YHRZFSILTYTKMN-HOGKFDNTSA-N	582.476	3.305	0	40	KGAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)CCn3ccnc3C(C)C)CCO2)ccc1Cl	585286387	OMLMRFPCYRLISE-MUUNZHRXSA-N	546.112	3.199	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	630904	HOJHCFATFLZVEO-DLBLZJNESA-N	508.596	3.214	0	40	KGAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3c(-c4ccccc4)noc3C)cc2)nc(OC)n1	1740345	YVMNQRDYXOQEMY-UHFFFAOYSA-N	554.610	3.385	0	40	KGAB	
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](Nc2ncnc3[nH]cnc23)O[C@@H]1C	5439689	VCEWFFSOGKSWLL-STPBKBKBSA-N	575.755	3.170	0	40	KGAB	
O=C(NCC(=O)N(c1ccc2c(c1)OCO2)[C@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1	12487473	OVRTYXABNKCGQT-VWLOTQADSA-N	501.495	3.422	0	40	KGAB	
COc1cccc2cc(C(=O)Nc3ccccc3-c3nnn(CC(=O)NC4CCCCC4)n3)c(=O)oc12	12638856	LOBUPKXFLJJEKD-UHFFFAOYSA-N	502.531	3.156	0	40	KGAB	
COc1cc(OC)cc([C@@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	13029152	WHMDQVICVMLQFU-CLOONOSVSA-N	509.607	3.112	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1F)c1ccccc1F	23511048	SWZJUHYXPQGMMK-UHFFFAOYSA-N	515.538	3.452	0	40	KGAB	
Cn1c(=O)n(C)c2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)Cc4ccc(Cl)cc4Cl)C3)ccc21	26109811	SZWBNKHRCGDIOO-AWEZNQCLSA-N	511.431	3.364	0	40	KGAB	
COC(=O)c1ccc2c(=O)n(CCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c(S)nc2c1	32959239	KMOOORNPWQEVBG-UHFFFAOYSA-N	501.008	3.173	0	40	KGAB	
CC1(C)O[C@@H](C2CCN(S(=O)(=O)c3ccccc3Br)CC2)[C@H]2C[C@@H]1C[C@H](O)[C@@]2(C)O	95951547	JVKYEVOXNSBMFL-XDKROSLMSA-N	502.471	3.165	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(Cl)cc2)c1N	100290739	KTCIVLIJFLRVDB-YLJYHZDGSA-N	531.997	3.300	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1	100294138	MAVPGTYEAJGLRC-CUPYOXQXSA-N	534.034	3.236	0	40	KGAB	
CCOc1ccc(C[C@@]2(CN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1	100744572	PBHSUTVOMCBMSY-NCLPYWGKSA-N	554.647	3.174	0	40	KGAB	biogenic
CC(C)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](c5ccccc5O)[C@H]34)[C@@H]2C1=O	101174941	JCKKXGZNNQHJKE-NELHIHCMSA-N	514.625	3.115	0	40	KGAB	
Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccccc3)N(C)C)c2)c(=O)n(-c2ccccc2)n1C	103022752	ZFMYSKUGAFMSTC-AREMUKBSSA-N	547.681	3.342	0	40	KGAB	
O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	103142020	CPJZWTFECIZIGC-VWLOTQADSA-N	531.034	3.237	0	40	KGAB	
COCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222710335	OUHVUQWNGAURCJ-HXUWFJFHSA-N	543.617	3.185	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222778370	ZRXUTNJSCVUKKQ-LJQANCHMSA-N	526.442	3.470	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222858827	MSRDNXVQNLCUOA-MHZLTWQESA-N	537.682	3.464	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223056247	RRNQTXHGPBWVRA-IAGOWNOFSA-N	524.039	3.167	0	40	KGAB	
O=C(Nc1nnc(S(=O)(=O)NCc2ccc(CN3CCCC3=O)cc2)s1)c1ccc(Cl)cc1	223367832	LFBHAWDLINOOKF-UHFFFAOYSA-N	506.009	3.045	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223869012	TXXBRRWWIRYEJN-HNNXBMFYSA-N	533.453	3.299	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224459077	ULGRNHSAUWEYOP-SFHVURJKSA-N	512.415	3.081	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224750380	PCVBMKLTAUURCU-SFHVURJKSA-N	594.528	3.462	0	40	KGAB	
COc1ccc(CNC(=O)c2ccc(CN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)cc1OC	224818323	SZHPZIDRHCDRBP-UHFFFAOYSA-N	512.584	3.371	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	225026260	OKZITLJYOHPJKV-SFTDATJTSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3cccc(CN4CCOCC4)c3)Oc3ccc(C)cc32)cc1	260899735	PUESCRFSVLZBMX-MUUNZHRXSA-N	551.665	3.109	0	40	KGAB	
COc1ccc(-c2nnc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccc4ccccc4c3)o2)cc1OC	408713981	FLBHRHFNUAHEKR-UHFFFAOYSA-N	510.572	3.186	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408768801	KKXBSSZPECXUSB-BQHBEAIMSA-N	576.469	3.237	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC(=O)OC)c(OC)c4)c(=O)n32)cc1OCC	408937991	RIMIQMINZXAYLE-VPVLBGOXSA-N	661.527	3.138	0	40	KGAB	
O=C(CN1C(=O)N/C(=C\c2cccn2-c2ccc(C(=O)O)cc2)C1=O)Nc1ccc(Br)cc1	409239558	YZFLTJOFZJGSCB-UNOMPAQXSA-N	509.316	3.469	0	40	KGAB	
COc1ccc(CNC(=O)CSC(Nc2ccc(Cl)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409382326	ZXTIYDIFBITVLS-UHFFFAOYSA-N	502.980	3.072	0	40	KGAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(F)c(F)c(F)c3)C2)cc1OCCCn1ccnc1	585286843	JMKKZWGGXGLXDT-AHWVRZQESA-N	521.536	3.155	0	40	KGAB	
Cc1nnc([C@]2(C)CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)C2)o1	643558485	NHBGHOSBRJWVFJ-MUUNZHRXSA-N	523.678	3.262	0	40	KGAB	
CS(=O)(=O)N1CCC[C@@H](c2cnc(CCC(=O)N3CCC4(CCCCCc5ccccc5OCCNC4=O)CC3)cn2)C1	643559350	HWPJJWXLOLNILT-AREMUKBSSA-N	611.809	3.469	0	40	KGAB	
CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OC)=C(C)N=3)c2ccccc21	2059907	HIHOLPTWARFTOX-AGGMBTAESA-N	507.999	3.188	0	40	KGAB	
Cc1ccc(S(=O)(=O)N[C@@H](CSCc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1	5460757	IOWMTLVMAZSGHZ-ZEQRLZLVSA-N	528.652	3.093	0	40	KGAB	
COc1cc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)ccc1O	6906751	ZOOJRCDEGIWRFJ-HXUWFJFHSA-N	529.644	3.042	0	40	KGAB	
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)O	8876838	BTVGCEKXCBYAQS-ONTIZHBOSA-N	512.632	3.113	0	40	KGAB	biogenic
CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)Cc3ccc(OC)cc3)n2C)cc1	9262546	UMTJUILIYCHJHE-INIZCTEOSA-N	511.604	3.151	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)sc2cc(C)ccc21	9726462	KYVQACCGRSUGOQ-BGQJIPHFSA-N	501.630	3.346	0	40	KGAB	
CCOc1ccc(N(CC(=O)NCCCN2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	13669131	MCWGFWAZMDIQGF-UHFFFAOYSA-N	519.664	3.290	0	40	KGAB	
CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)nc1C	14129592	MBJYAGUVTPNYAW-MZNJEOGPSA-N	517.629	3.159	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1	57607962	MPUPTNVEYMAEJZ-XMMPIXPASA-N	504.591	3.303	0	40	KGAB	
CC(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	70665490	GHYGFOPFBFIDQZ-VSGBNLITSA-N	574.630	3.376	0	40	KGAB	biogenic
C[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C[C@@H]2CCCO2)cc1	100380807	MMDCDEILOWFYLB-IRLDBZIGSA-N	535.688	3.058	0	40	KGAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)CC1	101356531	NANJOBDXUYBDAS-UHFFFAOYSA-N	536.976	3.102	0	40	KGAB	
O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(Cc2ccc3c(c2)OCO3)CC1	102755182	UJMYMSXHRUKLFF-UHFFFAOYSA-N	538.626	3.421	0	40	KGAB	
CCN(C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1C)[C@@H]1CCS(=O)(=O)C1	103090063	GJVGJOQIPILCEC-HXUWFJFHSA-N	550.699	3.286	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222848711	NRWKXWCXJVSVHF-HXUWFJFHSA-N	555.653	3.071	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223161322	QMVKBRSCTNTICX-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223467214	FCGIBZPXAXRUOJ-RUZDIDTESA-N	511.619	3.368	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224016052	DKMAMMWPINQRLN-QHCPKHFHSA-N	525.618	3.463	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1	224302645	WBMRXLDDWBFJAF-NRFANRHFSA-N	520.671	3.245	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224467752	VMGNYTYWPDNQGC-FQEVSTJZSA-N	503.665	3.213	0	40	KGAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1	224584167	DDZSJGXGVMCDGO-QHCPKHFHSA-N	506.068	3.030	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224801398	NATVKZUBNUXTOO-GOSISDBHSA-N	538.066	3.211	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225020971	NEABIYVGDROMKY-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	225399559	DKJPMABZXZCWMM-HSZRJFAPSA-N	503.665	3.412	0	40	KGAB	
O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408596157	RKLFOOSOMIOANT-DEOSSOPVSA-N	586.508	3.412	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1	408678281	DYKJVNMSWKDQDP-UHFFFAOYSA-N	523.652	3.181	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	408860289	XVHTWEREHGHIGX-YJADQXIJSA-N	618.506	3.008	0	40	KGAB	
CCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1I	409100018	PGPIKKXHZNYYPC-WOJGMQOQSA-N	563.348	3.073	0	40	KGAB	
COc1ccc(Cl)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(C)cc43)c(=O)n21	409114318	GXRGKCBHDBSSLI-MOBKVPTQSA-N	538.025	3.480	0	40	KGAB	
COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(OC)cc4)cc3)C2)cc1	409165262	VMUFJXLWLDOHEX-FQEVSTJZSA-N	503.555	3.391	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCCn3ccnc3C)c(OC)c2)C[C@](O)(COc2cc(F)cc(F)c2)C1	585274351	JICICXMAZLSXAA-SSEXGKCCSA-N	588.652	3.048	0	40	KGAB	
Cc1ccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](Cc3ccccc3)NC(=O)C2)c(=O)n1C	643556321	IEPUNVDSHZNYBB-HSZRJFAPSA-N	565.070	3.119	0	40	KGAB	
CCCc1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C(C)C)NC(=O)C2)no1	643559206	QNHCJEOUAYNIRV-NRFANRHFSA-N	505.015	3.466	0	40	KGAB	
O=C1C[C@@H](C(=O)NCCOc2ccc(Cl)cc2)NC(=O)c2ccccc2OC[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N1	643567220	VLBBLHAXABWKPE-KGPYPHOUSA-N	619.118	3.135	0	40	KGAB	
CCCN(CCC)C(=O)Cn1c(=O)n(CCCCC(=O)NCCc2ccccc2)c(=O)c2ccccc21	9617128	GQJGQMKMTGHFTH-UHFFFAOYSA-N	506.647	3.341	0	40	KGAB	
Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1	9694805	RBNBHTWVJQDVQP-UHFFFAOYSA-N	520.608	3.186	0	40	KGAB	
CCn1c(SCC(=O)/N=c2/sccn2Cc2ccc(C)cc2)nc2cc(S(N)(=O)=O)ccc21	12507668	AAIMAFHBCXZJPC-NJNXFGOHSA-N	501.659	3.143	0	40	KGAB	
Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)cc12	19940914	TWBVXOPNOQJURS-WNCULLNHSA-N	513.646	3.218	0	40	KGAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)Oc2ccc(Cl)cc21	60028184	DLNAUTXPBUKFKE-OAQYLSRUSA-N	522.004	3.307	0	40	KGAB	
CSCC[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	70686746	PGTJRFLCKGUKKL-GOTSBHOMSA-N	566.740	3.468	0	40	KGAB	biogenic
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(F)cc3)S(=O)(=O)c3ccc(C)cc3)CC2)cc1	100087554	ZFQZKPVQLKVYNP-UHFFFAOYSA-N	545.658	3.171	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(Br)c1OCC(=O)OC	100339991	LMGXJGMGXHTHTQ-MHWRWJLKSA-N	527.393	3.058	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C(=O)Nc4ccccc4)[C@@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1	100431208	FTBHQZYJJZPFRR-XKFYSFDTSA-N	501.583	3.488	0	40	KGAB	
CCCCn1c(CCC(=O)OCC(=O)Nc2ccc3c(c2)CCC3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	103061054	YFVYMEUTHMKNTI-UHFFFAOYSA-N	568.696	3.461	0	40	KGAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)C1	222610214	XJAVCYVCSGOYCM-QGZVFWFLSA-N	544.095	3.337	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224579433	ZUHNZWPFWCFAEJ-RUZDIDTESA-N	531.675	3.336	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224589032	ZCEJHAXCZVJMAJ-XMMPIXPASA-N	519.664	3.194	0	40	KGAB	
C[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224745193	HQPBFAIKHZWRLU-MRXNPFEDSA-N	500.448	3.297	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224825327	CZSUTYHSCKVQNI-KRWDZBQOSA-N	526.055	3.067	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224935073	PSGLNPXCBWZZKH-HSZRJFAPSA-N	536.670	3.027	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225384782	DZADLGAGVQWJJS-JOCHJYFZSA-N	510.056	3.303	0	40	KGAB	
COc1ccc(C(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1S(=O)(=O)NCc1ccccc1	226045858	GRMPEWGAEYRXLC-UHFFFAOYSA-N	504.568	3.485	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2	260769242	XGUPBHRVBVVUEH-RUZDIDTESA-N	551.665	3.266	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260915877	GCQWCOBWNGMDLO-RDPSFJRHSA-N	561.701	3.345	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2ccc(Cl)cc2)cc1	408626343	WQZAGUTVTHWZQT-UHFFFAOYSA-N	514.991	3.373	0	40	KGAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1	408661384	VPJBCBAEVKKNCA-INIZCTEOSA-N	503.349	3.333	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(O)c(OC)c4)c(=O)n32)cc1OCC	408933660	JSYGHKBPMQZITF-ZXJHQIPZSA-N	545.013	3.183	0	40	KGAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n21	408945847	HVEUKUDXBJNGDH-XFOXHJFNSA-N	601.475	3.421	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C3\C(=O)N(C)c4ccccc43)c2=O)=N1	409115805	HKSVYHCUXNQRGF-QQYUXEJHSA-N	524.577	3.360	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1ccc(Cl)cc1	409121987	WHXJERXUDQDIFS-MOBKVPTQSA-N	521.042	3.388	0	40	KGAB	
O=C(O[C@H](C(=O)N=c1cc[nH]cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)O)c1ccc(Cl)cc1	409375988	RSNLQNMDYNTAJK-RBUKOAKNSA-N	503.294	3.285	0	40	KGAB	
CCc1nccn1CCCOc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)ccc1OC	585281966	VSOUTOMBOVDTJF-XCZPVHLTSA-N	513.610	3.439	0	40	KGAB	
O=C(Cn1cncn1)N1CCCCC2(COc3cccnc3)CCN(CC2)C(=O)c2ccccc2OCC1	643580887	XKAYPRWDUJOTIQ-UHFFFAOYSA-N	518.618	3.066	0	40	KGAB	
CCc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1)S(C)(=O)=O	980304	JNVIMTKLNQJBSL-UHFFFAOYSA-N	517.629	3.463	0	40	KGAB	
CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)C2(C(=O)OC3(CCCC3)OC2=O)[C@H]2c3ccccc3C=NN12	2335955	ACCXFIARLJRVLD-XPWALMASSA-N	504.539	3.472	0	40	KGAB	
CC[C@H](C)[C@H](C(=O)N1CCOCCOCCN(C(=O)[C@@H]([C@H](C)CC)N2C(=O)c3ccccc3C2=O)CCOCCOCC1)N1C(=O)c2ccccc2C1=O	4018401	YTMCEXSDXUZYLT-XWXJLYGMSA-N	748.874	3.145	0	40	KGAB	
Cc1ccc(S(=O)(=O)N[C@H](CSCc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1	5460765	IOWMTLVMAZSGHZ-BJKOFHAPSA-N	528.652	3.093	0	40	KGAB	
CC(C)(C)NC(=O)[C@@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2	6074375	UMSYEAGUKDRYJW-JOCHJYFZSA-N	548.625	3.380	0	40	KGAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074569	DCNDVVSWZMFLGX-HSZRJFAPSA-N	506.538	3.463	0	40	KGAB	
COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1OC	6260500	GJXDSZXEUZOICP-ZZXKWVIFSA-N	516.494	3.458	0	40	KGAB	
CC[C@@H](C(=O)NCCC(C)C)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6631828	UMGQSNFWJGLXSM-FQEVSTJZSA-N	514.652	3.389	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)o2)cc1	12482288	VXBZYEVBYPOWGC-AMGIVPHBSA-N	517.586	3.407	0	40	KGAB	
O=C(c1ccc(F)cc1)N1CCCC[C@@H](N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)C1=O	12633900	VDEHIVKZMGHPNI-QGZVFWFLSA-N	500.017	3.068	0	40	KGAB	
COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)c(Cl)c3N2)cc1OC	13387897	HWPNJBLQCKDOEO-PBHICJAKSA-N	517.936	3.276	0	40	KGAB	
COc1cccc(NC(=O)CN(c2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)c1	16249131	GENSEELTHDKACM-UHFFFAOYSA-N	506.584	3.327	0	40	KGAB	
COc1cc(OC)cc(C(=O)NC(=S)N(Cc2ccc(OCC(N)=O)c(OC)c2)C2CCCCC2)c1	22840147	IMRGTMLVJDMCRZ-UHFFFAOYSA-N	515.632	3.426	0	40	KGAB	
CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)cc1	30871712	ORUJTZYUILAVFY-QGZVFWFLSA-N	518.617	3.074	0	40	KGAB	
COc1ccccc1N1CCN2c3c(F)cccc3C[C@]3(C(=O)NC(=O)N(c4ccccc4)C3=O)[C@@H]2C1	36056363	ZTDURFYZCUGMHA-NEKDWFFYSA-N	500.530	3.355	0	40	KGAB	
COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1OC	95601367	XAUPKYZUMNRSLI-RMKNXTFCSA-N	545.035	3.430	0	40	KGAB	
COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)nnc1SCC(=O)Nc1ccccc1F	97961641	FTHQOSCBNBPMNO-UHFFFAOYSA-N	598.682	3.326	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc2cc(F)ccc21	100876457	CUGQIUBGVHTALU-VNIBXFEXSA-N	519.620	3.423	0	40	KGAB	
CCCC[C@H](C(=O)N1CCOCCOCCN(C(=O)[C@@H](CCCC)N2C(=O)c3ccccc3C2=O)CCOCCOCC1)N1C(=O)c2ccccc2C1=O	150477398	OBGOZYPAOJXGDH-KKLWWLSJSA-N	748.874	3.434	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)cc2)cc1	222675447	PTYRVXUATXSOCV-UHFFFAOYSA-N	517.629	3.372	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCCNc1ccnc2cc(Cl)ccc12	222833515	CYTRJAIJQUYQID-UHFFFAOYSA-N	539.441	3.170	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)s1	222965516	LHVMPLXZUBOTPJ-QMMMGPOBSA-N	532.975	3.269	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1cc(Br)ccc1OC	223601912	UOMANHJRCAJWSB-UHFFFAOYSA-N	505.412	3.052	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223864034	MSBZVFOSFWNYAI-HNNXBMFYSA-N	544.457	3.432	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	225360742	SDLPEASIBAVIOR-TZIWHRDSSA-N	503.665	3.410	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225444392	RQTCHKUKHWLEPM-DHIUTWEWSA-N	516.708	3.291	0	40	KGAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260771612	WONMYLCVDCDKDB-OAQYLSRUSA-N	503.665	3.492	0	40	KGAB	
O=C([C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408556396	IFOWPROWYJXNFX-XMMPIXPASA-N	521.639	3.314	0	40	KGAB	
Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1	408695193	MUPRFDRUXGBZPY-UHFFFAOYSA-N	509.556	3.479	0	40	KGAB	
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(OCC)c(OCC(=O)OC)cc2Br)C1=O	409020797	TYXCAYRRHRFJTP-FNQVVVRFSA-N	516.366	3.388	0	40	KGAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NC[C@H]4CCCO4)c4ccccc34)N(CC(=O)OC)C2=S)cc1	409129989	MXJBRKVLJHGONQ-GGIMQYPNSA-N	576.675	3.483	0	40	KGAB	
COc1ccc(NC(=O)C[C@H](c2ccc(OC)c(OC)c2OC)c2c(O)cc(C)oc2=O)cc1-c1nn[nH]n1	524729613	AJXCJIYOZSYUCT-MRXNPFEDSA-N	537.529	3.029	0	40	KGAB	biogenic
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)CNCCc2ccccc2C)c1	643585194	SJLGJIWXELCKTO-HTQIHCHASA-N	641.850	3.374	0	40	KGAB	
Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(S(=O)(=O)N(C)C)cc2)o1	901788	XPUHAVZTTRBXJL-MHZLTWQESA-N	564.668	3.416	0	40	KGAB	
CCOc1ccc(NC(=O)COc2ccc(C(=O)N[C@@H](C)c3ccc(S(N)(=O)=O)cc3)cc2OC)cc1	12880293	WVZSUZPBJOCLBA-KRWDZBQOSA-N	527.599	3.250	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2cc(C)ccc2C)CC1	20083323	WRBNSXXLXCZYKP-AREMUKBSSA-N	501.635	3.306	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1	22343650	ITLRMHRAABBFFL-SFHVURJKSA-N	502.614	3.171	0	40	KGAB	
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	59364577	OZVBMTJYIDMWIL-NSBLGZMWSA-N	654.606	3.193	0	40	KGAB	
Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(C)(=O)=O	59923962	FGYNAQZYFQXLJU-OAHLLOKOSA-N	524.024	3.032	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(=O)(=O)c2ccccc2)cc1OC	60028270	VQABTVUJTUDADI-UHFFFAOYSA-N	597.675	3.437	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1OC	100309749	JYWQCCOTZWPPEQ-MHECFPHRSA-N	567.668	3.142	0	40	KGAB	
O=C(CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCC2)cc1)Nc1ccccc1	100380439	CBFSKZQEWXTUOQ-UHFFFAOYSA-N	571.677	3.466	0	40	KGAB	
COc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Br)c(OC)c3)[C@H](C)C2)ccc1Br	101454681	RZWWUVWUDYDKAW-CYBMUJFWSA-N	598.335	3.313	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)O[C@@H](C)C(=O)NC(=O)NC1CCCCC1)n2CC	103007583	YJEDTBAOIBBICS-SFHVURJKSA-N	549.694	3.110	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222426465	HDUKMPGFORHSNG-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223345183	IDWXECJVLPEWSA-LJQANCHMSA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223611638	QVJQZJYGVRMZQO-KRWDZBQOSA-N	510.454	3.077	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223744444	GDJWJMRHTSSMHJ-HNNXBMFYSA-N	530.872	3.422	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c2ccccc2O1	226075348	HSVAMPYUVRGBIF-LJQANCHMSA-N	513.399	3.361	0	40	KGAB	
CCCOC(=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	408690876	WYVNVNRYHKQEAT-CJCICUGMSA-N	532.593	3.378	0	40	KGAB	
CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccncc4)c(=O)n32)ccc1O	408821235	FBDGBZGXRYMYMT-LWUPDDLQSA-N	512.591	3.373	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3C)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037723	YQOZITSAXPWTNA-KLKBWYFJSA-N	580.659	3.066	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1ccc(SC)cc1	409115620	NCZCKKVSTPJQQX-GOBJLOIFSA-N	526.039	3.496	0	40	KGAB	
Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)cc1C	409159511	QRTWIFYTDSJDIL-HYARGMPZSA-N	509.584	3.216	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)Nc2cccc(C)c2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409383106	ULCAJXIOFKGNBQ-XZOQPEGZSA-N	507.495	3.487	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)o1	886116	VNJZYPXIURBZSP-VWLOTQADSA-N	532.557	3.392	0	40	KGAB	
C[C@H](O)[C@H](C(=O)O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O	938110	QJRWCGHERZIFPB-WDGYUPOISA-N	564.806	3.167	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(=O)(=O)N(C)C)cc2)c(C)c1	14154186	JXFZVMHAXOLKTO-UHFFFAOYSA-N	516.645	3.356	0	40	KGAB	
COc1cc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2N)cc(OC)c1OC	16756195	IFFRQLAANOYNEO-UHFFFAOYSA-N	508.398	3.486	0	40	KGAB	
COc1ccc(CNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1OC	22527450	BDYOVRMEUCFCPU-UHFFFAOYSA-N	509.628	3.140	0	40	KGAB	
CC(=O)c1cccc(NC(=O)CSc2nnc3n(C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n23)c1	32986347	JAOJSSAKAPLQNP-UHFFFAOYSA-N	518.599	3.187	0	40	KGAB	
C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1	38141709	TWQWRHIQRAZHPR-AEXHKJTDSA-N	576.639	3.007	0	40	KGAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	57589500	ZBWWHZHDGZGASH-DEOSSOPVSA-N	504.566	3.375	0	40	KGAB	
COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1	60059928	RCFKIHFIHDJOMZ-UHFFFAOYSA-N	535.688	3.050	0	40	KGAB	
O=C(COC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	101231061	DLLWHYPYPMNOST-RPBUIGJGSA-N	524.477	3.479	0	40	KGAB	
COc1ccc(-c2noc(Cn3c(=O)c4ccccc4n(CC(=O)Nc4cc(C)ccc4OC)c3=O)n2)cc1	102089319	IUWACBLJZHJTKQ-UHFFFAOYSA-N	527.537	3.226	0	40	KGAB	
C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)Nc1ncc(Cl)cc1Cl	103070319	UKRJCZDJCNFCQD-CYBMUJFWSA-N	544.413	3.131	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(C)c(C)c2)cc1	108881174	ULQVPXWRYXYLCR-UHFFFAOYSA-N	557.694	3.467	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223787669	OWJDOIOZZDELMG-AWEZNQCLSA-N	504.411	3.452	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223960421	DSNCFVWAWXOMLO-HNNXBMFYSA-N	546.434	3.437	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224044839	WOVPQTLODINXLY-HXUWFJFHSA-N	519.664	3.194	0	40	KGAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224350959	QQQSUXYDSLNTIC-XMMPIXPASA-N	537.613	3.137	0	40	KGAB	
CCN1CCN(CC(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)CC1	257344916	ZZEWQXQNZWPDMD-IGKIAQTJSA-N	510.654	3.108	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)c1	260740258	MPJLRNXXJPMITD-QDPGVEIFSA-N	593.702	3.258	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260777080	YLQVPTCUFGSVTE-HXUWFJFHSA-N	519.664	3.192	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260882026	CDKZYZDFEGKLGB-JPYJTQIMSA-N	509.619	3.495	0	40	KGAB	
CCOc1ccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC[C@H]2CCCO2)cc1	408576827	NRZGCJFNCPATCW-LJQANCHMSA-N	529.391	3.420	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)cc1	408646974	RRLZRQXGGJTDHV-UHFFFAOYSA-N	511.394	3.370	0	40	KGAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n21	408943125	FDJOKQAFDRWZCI-LYFUXTGPSA-N	528.428	3.353	0	40	KGAB	
Cc1ccc(C(=O)COC(=O)CN2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(C)cc4)cc3C2=O)cc1	409177541	GVVZGEXNCMYWJH-UHFFFAOYSA-N	513.502	3.365	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(C)cc2)c1	409369562	CYROSMNADSZXGH-GOTSBHOMSA-N	507.495	3.487	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Br)c1OCC(=O)O	409378388	ORVVPKCSJBXAOS-YBEGLDIGSA-N	527.393	3.360	0	40	KGAB	
COCC(=O)N1CCN(Cc2cccc(OCCCN3CCCCCC3=O)c2)C[C@](O)(COc2ccc(C)cc2)C1	585273238	BKVASPVLQKBEQZ-JGCGQSQUSA-N	567.727	3.267	0	40	KGAB	
O=C(C[C@@]1(COc2ccc(F)cc2)CN(C(=O)CCCOc2ccccc2F)CCO1)N1CCOCC1	585283672	GOHDXZLZPWCYFI-MHZLTWQESA-N	518.557	3.049	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cnc2ccccc2c1	904026	LUHQQEQLSZSWLX-NAKRPHOHSA-N	566.597	3.492	0	40	KGAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1)N1CCCCC1	922843	RGKQHCSHLWKGOH-UHFFFAOYSA-N	517.595	3.391	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	2049409	CXVXFRBPDXZREU-INJUALFYSA-N	525.627	3.255	0	40	KGAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1	6904096	PYZKMOKSKGJQDR-IADCTJSHSA-N	585.617	3.012	0	40	KGAB	
O=C(CCCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	8396950	WTFKNGALFXJMLC-UHFFFAOYSA-N	562.714	3.393	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)cc3)n2)cc1	12706112	NTSCEKZIJASDDO-OHSXHVKISA-N	532.645	3.001	0	40	KGAB	
COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C[C@@H](O)c4ccccc4)CC(=O)N23)cc1	16042462	QJIPBLDBFJECMF-SKVJQKLOSA-N	509.562	3.373	0	40	KGAB	
CCOC(=O)C1=C(COC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)NC(=O)N[C@@H]1c1ccco1	24002411	MACDFCJVXHPUAL-IVZQSRNASA-N	512.519	3.452	0	40	KGAB	
COc1ccc(/C=C\C(=O)N(Cc2ccccc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(OC)c1	33497051	ZRSPHRVYZMCLDV-PEZBUJJGSA-N	512.566	3.431	0	40	KGAB	
CC(C)(C)c1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5ccc(S(=O)(=O)NC6CC6)cc5)CC4)nc32)cc1	100446047	BGXALUAWXBYSLH-UHFFFAOYSA-N	625.777	3.282	0	40	KGAB	
CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	100468851	HXHNRIXTVIPAQY-FQEVSTJZSA-N	533.519	3.000	0	40	KGAB	
O=C(NCCCCCCNC(=O)c1ccc2c(c1)OCCOCCOCCO2)c1ccc2c(c1)OCCOCCOCCO2	101660575	SYUYSYDIIRQOOG-UHFFFAOYSA-N	616.708	3.016	0	40	KGAB	biogenic,in-vitro
Cc1sc2nc([C@H](C)OC(=O)c3ccccc3NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)[nH]c(=O)c2c1C	102975183	OWDDRWOVNLHKDZ-LBPRGKRZSA-N	539.595	3.490	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222377092	SQIBGMCRHIMJFP-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1	222702923	XSYLYGXLSIXFOE-UHFFFAOYSA-N	524.020	3.375	0	40	KGAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222732811	CPAXGBNORWQYQO-RUZDIDTESA-N	551.640	3.383	0	40	KGAB	
CSc1ccc(S(=O)(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)cc1C(=O)N1CCOCC1	223611358	JINWSAIVDDNYOD-UHFFFAOYSA-N	523.036	3.405	0	40	KGAB	
Cc1cc(I)ccc1N(CCCC(=O)NCCOCc1ccccc1)S(C)(=O)=O	224835488	QDQMSZMLFMDXMX-UHFFFAOYSA-N	530.428	3.479	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224940813	RZSNNJLPSMPSQU-HNNXBMFYSA-N	526.442	3.472	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225020688	YVNDYMKVNJIKHU-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	225492155	ROEYXJGDPKEYQY-SFHVURJKSA-N	524.481	3.467	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccccc3)CC2)cc1	225745081	LXPKMVRHRTXWFX-UHFFFAOYSA-N	543.692	3.115	0	40	KGAB	
COc1cc([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)ccc1O	245234419	AZTMICGQYOXXIX-XIPQCBDPSA-N	544.651	3.269	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260782619	LBZLPFXFLZRROX-HXUWFJFHSA-N	531.675	3.336	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	260969463	MFUXWCQJGDNKEB-UGKGYDQZSA-N	506.644	3.161	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	261017921	VTGHXHGPFLFVRJ-RTWAWAEBSA-N	503.665	3.428	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccc(C)cc2)cc1	408622326	NFXVRYMZAPJXRD-UHFFFAOYSA-N	508.600	3.418	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OC)c(O)c3)c2=O)=N1	408884029	WMCLFJPLXWSCKI-PNZYDNNZSA-N	538.622	3.310	0	40	KGAB	
CCOC(=O)COc1c(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC	409036481	RNAGGIWICUJKOO-RJJSRPFSSA-N	747.617	3.462	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037881	OAVUNYZUDYTTSA-YCLJBNKMSA-N	689.139	3.264	0	40	KGAB	
CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC	409250007	PGEUGZNKGPQAKZ-WOJGMQOQSA-N	531.949	3.221	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409388098	KESSVACATYWHCL-ONQGDUAMSA-N	596.640	3.293	0	40	KGAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(C5CCCC5)ccc41)CC[C@@H]3O)N(Cc1ccc3c(c1)OCO3)C2	514287618	QZYGPSHECDAWOX-BFQXTTCBSA-N	591.705	3.253	0	40	KGAB	
COc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)c(F)c3)C2)cc1OCCn1cc(C)cn1	585280832	ASHWDTMZIHHLMV-AREMUKBSSA-N	503.546	3.200	0	40	KGAB	
CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)CC(C)C)CCCCOC[C@@H](O)[C@H]1O	643586350	QFDYSTRIDPSOCA-VBCUVWSKSA-N	524.674	3.105	0	40	KGAB	
COc1ccc(S(=O)(=O)O)cc1[C@@H]1c2c(C)nn(-c3ccccc3)c2NC(=O)[C@H]1NC(=O)c1ccccc1	3254266	FHJSLFXXXVJSET-RPWUZVMVSA-N	532.578	3.319	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc3ncccc3c2)c1N	6444599	DNJWLNURNRCFLN-XXBNENTESA-N	548.600	3.195	0	40	KGAB	
Cn1c([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)nc2ccccc21	8690018	BLNWFRBFKUWBKD-BTYSJIOQSA-N	551.651	3.426	0	40	KGAB	
CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1	12529120	YUGCDMRZPGHPOW-UHFFFAOYSA-N	510.616	3.026	0	40	KGAB	
Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)c(C)c1	12710195	CKFGKYARRCSABJ-QNGWXLTQSA-N	527.643	3.201	0	40	KGAB	
CCOCCn1/c(=N\C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2c(OC)ccc(OC)c21	13036561	OSOOUTKEZMVTDG-WCWDXBQESA-N	508.618	3.056	0	40	KGAB	
CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O	13576534	ZEQRDGHADVBVNX-LEWJYISDSA-N	501.624	3.172	0	40	KGAB	
CCN(C(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)[C@H]1CCS(=O)(=O)C1	16044061	WWXRSZRFOSQPGD-IBGZPJMESA-N	502.637	3.455	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)N1CCN(Cc2ccco2)CC1)OCO3	20084311	STVPKEFFSAIPDX-RUZDIDTESA-N	517.590	3.249	0	40	KGAB	
COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)c1	57328323	CNDJTTJBUDJWCV-UHFFFAOYSA-N	501.458	3.002	0	40	KGAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	59853405	FDERGVFQIMUXMA-UHFFFAOYSA-N	550.475	3.102	0	40	KGAB	
Cc1cc(OCCCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)ccc1Cl	66129611	URXKGSXEFFONNV-UHFFFAOYSA-N	538.066	3.304	0	40	KGAB	
Cc1ccc(S(=O)(=O)Oc2c(C)c(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2ccc(I)cc2F)cc1	97972382	RCCOZJPSLZNDFV-UHFFFAOYSA-N	637.427	3.314	0	40	KGAB	
COc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1	100136379	QOQTZVVDNUGQBI-UHFFFAOYSA-N	535.666	3.264	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	100383010	UCBQSISUDQFKQU-XMMPIXPASA-N	538.630	3.310	0	40	KGAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1	102252376	GOCCZDZBPGEOSN-FGZHOGPDSA-N	534.535	3.251	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1	103048498	NEBVIVZCXFMHCC-UHFFFAOYSA-N	578.757	3.371	0	40	KGAB	
CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)C1	215916669	OQLQCYPTVONDNT-CQSZACIVSA-N	535.475	3.251	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222773371	FETHFQLBDVTLPB-MRXNPFEDSA-N	558.484	3.474	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	222894518	MPEJIZXBSAUSME-JOCHJYFZSA-N	523.655	3.405	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	223411099	MDEOLUDZSZSTFD-DEOSSOPVSA-N	503.665	3.412	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224297780	VQHDTTCQPRSBKG-NRFANRHFSA-N	513.035	3.035	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225232760	JOKDXMIXCXRYLU-LEWJYISDSA-N	520.671	3.387	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225600001	HUXVKRGRNJAFEI-OXQOHEQNSA-N	506.024	3.207	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c(C)c1	226037681	DUGSRTUPVACTKF-SANMLTNESA-N	535.666	3.385	0	40	KGAB	
C[C@@H]1C[C@@]2(O[C@H](O)[C@@]3(C)O[C@@H]23)O[C@@H]2C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]12	253977379	GQLUAQZLAZUHEL-RFQRNPSWSA-N	616.792	3.407	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260795037	OOOZVMQWJAHVCM-LJQANCHMSA-N	547.674	3.302	0	40	KGAB	
COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc(C(=O)OC)c1	408584055	LIRRNWIUBIXIFG-UHFFFAOYSA-N	510.568	3.452	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1)c1ccc2c(c1)OCCO2	408703673	WOKPXMDIOLQRJT-UHFFFAOYSA-N	591.664	3.071	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccncc4)c(=O)n32)cc1OC	408806052	AJTJAKIOZVHKOM-LWUPDDLQSA-N	512.591	3.286	0	40	KGAB	
COCCCNC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OC(C)(C)C	408997812	IQZKRZJOWCLWIO-AWEZNQCLSA-N	604.223	3.190	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409081732	QLMBZDMQSODVOH-WYWXSHKMSA-N	559.438	3.284	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(Br)cc1OCC(=O)OC	409107714	SQDLNLVIEMVXMY-GIJQJNRQSA-N	546.374	3.239	0	40	KGAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n21	409166362	DLFWRDDWMUGJBM-FSFYKJEYSA-N	670.582	3.196	0	40	KGAB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(OCC(=O)O)c(OC)c3)C2=O)cc1	409240111	JQHMBYLFUHAYNA-RQZCQDPDSA-N	598.371	3.447	0	40	KGAB	
COc1cc([C@H]2OC[C@@H]3[C@@H](c4ccc(O[C@@H]5O[C@@H](CO[C@@H]6O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]6OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)c(OC)c4)OC[C@H]23)ccc1OC(C)=O	585162774	OFGWLNQGRQMHJG-GONKPOCASA-N	960.932	3.160	0	40	KGAB	
CC(C)C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CC(=O)N[C@H](C(C)C)C(=O)N1	643566334	XBPZRTIFGOGPOO-FKIGELJASA-N	582.717	3.472	0	40	KGAB	
CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)CCn2nc(C)nc2C)Cc2ccccc21	643580495	YMQSIXCFOXOWEE-UHFFFAOYSA-N	503.651	3.358	0	40	KGAB	
COc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)[C@H](C)C4)cccc23)n1	1772572773	HKMXSVZYKLTDAP-HZPDHXFCSA-N	521.601	3.213	0	40	KGAB	
Cc1c(NS(=O)(=O)c2cc(C(=O)OCC(=O)N3CCC(C)CC3)ccc2Cl)c(=O)n(-c2ccccc2)n1C	3289111	RRSWQLMAABCHIM-UHFFFAOYSA-N	561.060	3.354	0	40	KGAB	
Cn1c(=O)c2c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc(-c3cccs3)nc2n(C)c1=O	11758314	GUCISCXDJDOYAQ-UHFFFAOYSA-N	523.518	3.385	0	40	KGAB	
CC(=O)N[C@@H](Cc1ccccc1C)C(=O)NC1CCN(c2c(Cc3ccccc3)c(C)nc3ncnn23)CC1	13565749	IMKWLGGKVMPHAU-MHZLTWQESA-N	525.657	3.164	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N(Cc1ccco1)Cc1cccs1	19973408	OJOUPUMJMIQAHG-QHCPKHFHSA-N	520.571	3.336	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2cccc(C)c2C)CC1	20083069	ITCFJHDIAZIWFB-SANMLTNESA-N	501.635	3.306	0	40	KGAB	
CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1	20131542	DIVOBAQAGPPSQG-FQEVSTJZSA-N	512.943	3.141	0	40	KGAB	
CCCn1c(N2CCN(C(=O)c3ccc(OCC)c(OCC)c3)CC2)nc2cc3c(cc2c1=O)OCCO3	28555945	YFSLRAZJGAHXIX-UHFFFAOYSA-N	522.602	3.338	0	40	KGAB	
O=C(C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)N1CCN(c2ccccc2F)CC1	44850303	MHBDOZCOOKCKAA-UHFFFAOYSA-N	524.456	3.479	0	40	KGAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(Cl)s4)o3)cc2)CC1	97963854	LRKPOUGQXLBWDO-UHFFFAOYSA-N	525.996	3.167	0	40	KGAB	
COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)cc3c2N(C(=O)C3=O)C1(C)C	100116880	DNXQLMTYVUHDOI-UHFFFAOYSA-N	617.679	3.108	0	40	KGAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1	100337363	TXXYVIICAHZBMC-IRPSRAIASA-N	584.633	3.246	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(C)cc5)sc4n3)CC2)cc1Cl	102350009	MDQWSZZPYFZIRX-UHFFFAOYSA-N	546.074	3.295	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)c1	112247099	YJFKHEKDPVVNRU-UHFFFAOYSA-N	526.567	3.411	0	40	KGAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)CC1	222582975	OHKBHXOXFGGTNG-NRFANRHFSA-N	523.007	3.107	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222802453	GURNDCXEJIVOBI-FQEVSTJZSA-N	555.653	3.071	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222852067	LTRVLPZGRSSXBL-OAQYLSRUSA-N	539.654	3.204	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCc2ccccn2)cc1	222871819	QEIXYHRNCNAIAF-HXUWFJFHSA-N	526.634	3.185	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223101737	HMAAMTZPOBPKCV-RUZDIDTESA-N	511.619	3.368	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223652199	BBSWGYZIKWGLGU-OAQYLSRUSA-N	519.664	3.192	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223893420	DUNAZJLWTXPHGI-HNNXBMFYSA-N	546.473	3.330	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	224031052	QKCVQRTUHXSQPO-OAQYLSRUSA-N	629.732	3.478	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224825060	FKHOSAXENGPXMH-QGZVFWFLSA-N	526.055	3.067	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCCC2)c1	224944329	VCJNWRLUUZIXCR-NRFANRHFSA-N	530.691	3.174	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225148062	WPVOIEMGDMYTES-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	225374128	ROLVSWCLMOUQNY-HSZRJFAPSA-N	503.665	3.412	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225395721	SGMYBOGHAQRPKH-HNNXBMFYSA-N	530.872	3.340	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	225491016	QCVZNFDPVKHMPT-QGZVFWFLSA-N	510.454	3.159	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225636553	ZHYUWBYOTKNDFH-VXNXHJTFSA-N	508.018	3.367	0	40	KGAB	
COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(-n2cnnc2)c1C	225662196	JLDZDRREOXEYMV-LOSJGSFVSA-N	516.631	3.413	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1	225997570	DIMUFTUWVWCEGW-UHFFFAOYSA-N	515.657	3.117	0	40	KGAB	
CC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O	256016772	ZVTDLPBHTSMEJZ-VSSHEFAASA-N	731.844	3.144	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	260891949	CYDIJJSAQYLHAK-ROUUACIJSA-N	510.056	3.447	0	40	KGAB	
COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)cc1	408661374	VOQAEARMAAUTNO-CYBMUJFWSA-N	509.740	3.424	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)c1	408925073	SWFBFWSVOCGTAB-QGZVFWFLSA-N	533.628	3.298	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Br)c1OCC(=O)OC	409019696	WFJAOJDNGILAJS-VCHYOVAHSA-N	546.374	3.239	0	40	KGAB	
CCN1C(=O)/C(=C/c2cc(I)cc(I)c2OC)N(C)C1=S	409030492	DNSKZXKZJDDXML-WDZFZDKYSA-N	528.153	3.324	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(N5CCCC5)o4)c(=O)n32)cc1	409141474	IRGDRJJVBGLOGE-VOZFUJEASA-N	507.612	3.389	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C[C@H]4CCCO4)c3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409207205	TUKDRZLJXPXAFG-PQIHSQKJSA-N	565.692	3.413	0	40	KGAB	
COC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1I	409234523	LKOZXEACFCTCTB-LICLKQGHSA-N	506.296	3.244	0	40	KGAB	
CCOC(=O)c1sc(NC(=O)CN2C(=O)C(=O)c3cc(Br)ccc32)c(C(=O)OCC)c1C	409373816	UXYZKENRVRIRGF-UHFFFAOYSA-N	523.361	3.340	0	40	KGAB	
CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(C(C)C)CCCN(C(=O)COC)c3cc(Cl)ccc3C2)cc1	643588365	GMNYLIQTLFDDGO-UHFFFAOYSA-N	579.163	3.303	0	40	KGAB	
O=C1NC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(C(=O)NCc1ccccc1)CC2	1548888902	BMYAASOATMHDCT-SQHAQQRYSA-N	640.709	3.399	0	40	KGAB	
COc1cccc(-c2ccc3c(c2)OCCC2(CCN(CCC(F)(F)F)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1	1548891105	WIGDPJBJYGQNIY-GGAORHGYSA-N	597.656	3.172	0	40	KGAB	
COc1cc(C2N(S(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccc(C)cc2)ccc1O	1061983	WTQSURWJVDWURX-UHFFFAOYSA-N	502.614	3.412	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)cc1	3362786	CLILJWYZXFUURU-UHFFFAOYSA-N	508.625	3.426	0	40	KGAB	
O=C(Nc1c2c(nn1-c1cccc(Cl)c1)C[S@](=O)C2)c1ccc(S(=O)(=O)N2CCCC2)cc1	6184145	IFVSZNYVUFTATR-YTTGMZPUSA-N	505.021	3.325	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1cccc(OC)c1	6488036	FFNWPQVVWZAPLY-IOKRJLGCSA-N	512.971	3.189	0	40	KGAB	
Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)s2)c1	9365497	CDXJZVDSTNIJMT-UHFFFAOYSA-N	505.647	3.388	0	40	KGAB	
CCOC(=O)N1CCN(c2c(Cl)cccc2NS(=O)(=O)c2ccc([C@@H]3CNC(=O)C3)cc2)CC1	12413571	GMBAQKTZFOYSAJ-KRWDZBQOSA-N	507.012	3.023	0	40	KGAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	59838481	SPAQEZLCZXZTIC-UHFFFAOYSA-N	560.525	3.495	0	40	KGAB	
Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)S(C)(=O)=O)c1	60018473	BIHCKKVVMFDSLK-IBGZPJMESA-N	531.660	3.304	0	40	KGAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](c3ccc(OC)cc3)N[C@](Cc3ccccc3)(C(=O)OC)[C@@H]2C1=O	100915235	YJTIKQVBSVAFNQ-DUXAABNJSA-N	528.561	3.086	0	40	KGAB	
CCOC(=O)c1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(OC)c(Cl)c3)c(=O)[nH]2)c1	101511807	XEYMTSDWXXTLFO-UHFFFAOYSA-N	538.003	3.172	0	40	KGAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)Nc4ccc5c(c4)OCO5)N4C=Cc5ccccc5[C@H]4[C@@H]3C2=O)cc1	101592866	UOCJTMWUBLXYND-XDZXDJIYSA-N	537.528	3.495	0	40	KGAB	
CC(C)(C)OC(=O)CN(CC[C@](C)(NC(=O)OC(C)(C)C)C(=O)O)CC[C@](C)(NC(=O)OC(C)(C)C)C(=O)O	101781277	AWLJFTJNUPJKTQ-UIOOFZCWSA-N	561.673	3.146	0	40	KGAB	
Cc1ccc(C)c(C(=O)COC(=O)[C@H](CCCCN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	102127416	UXLKJXVIKDYIOP-FTACCOMMSA-N	584.669	3.182	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222468588	ZUTRGNVTTHMZKO-UQBPGWFLSA-N	531.675	3.386	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222552810	YPAXJWOFMFPEDE-CQSZACIVSA-N	516.845	3.032	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	222784059	XNDCLDVXRWGCRH-FQEVSTJZSA-N	525.627	3.062	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)c2ccccc2O1	222804450	ILNORFKMSVBPRR-QHCPKHFHSA-N	514.531	3.281	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222821363	KDOJMYSWFYCMSK-QHCPKHFHSA-N	503.665	3.410	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222832454	IPADSUGKLVYVFB-HSZRJFAPSA-N	547.674	3.302	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	222874540	WKOIVHYGDHCHCJ-AREMUKBSSA-N	523.655	3.010	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223022195	GDFMPWKVXGVONA-HKBQPEDESA-N	606.789	3.006	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C(=O)NCCc2ccccc2)c2ccccc2)cc1	223538257	LAQWXKHFWDBHOE-HHHXNRCGSA-N	523.655	3.015	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223663365	ZOACHCFCMMYHNT-QHCPKHFHSA-N	503.665	3.346	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224512322	KAWLEIZSDOLZHM-QFIPXVFZSA-N	545.702	3.236	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224686334	FVTKBVHDDFVPLA-INIZCTEOSA-N	528.444	3.296	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225026089	USFAVTRYSYQYKZ-INIZCTEOSA-N	514.019	3.197	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225156067	OFVYDCXSSCBEQK-LJQANCHMSA-N	509.072	3.286	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225457292	KDMOYGGKGMKBJT-OAHLLOKOSA-N	575.323	3.449	0	40	KGAB	
CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@H]2[C@H]2[C@H]3[C@H](O)[C@@]4(C)O[C@@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6[C@]4([C@H]35)[C@@H]12	252694725	OVZIMEDUADJHPN-TXMQMDIRSA-N	512.643	3.014	0	40	KGAB	biogenic
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	260889361	QKGALGKHRGTYAQ-GOSISDBHSA-N	582.517	3.318	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3ccccc32)cc1	260947625	WPHUUFNAUPCJFW-HOYKHHGWSA-N	514.625	3.232	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260999995	RPIPECIMZBQIKQ-UXHICEINSA-N	519.664	3.110	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261034502	XTRSFEODMAQKTB-URXFXBBRSA-N	502.681	3.330	0	40	KGAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409161218	ZMIYCCDGIAFKMF-MFISQUFLSA-N	640.158	3.477	0	40	KGAB	
COc1ccc(-n2nnc(C(=O)N3CCC4(CCCCNC(=O)c5ccccc5OC[C@@H](C)NC4=O)CC3)c2C)cc1	643560989	TZCGTLUONCLMKV-OAQYLSRUSA-N	574.682	3.304	0	40	KGAB	
CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)C[C@@H](C(=O)NCCOc2ccc(Cl)cc2)NC(=O)c2ccccc2OC[C@H](C)NC1=O	643572584	FBGXJDFKSHPLQK-ZMVYVHJISA-N	706.240	3.131	0	40	KGAB	
CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N[C@@H]3Cc4ccc(S(=O)(=O)N(C)C)cc4C3)cc2C1	643577199	OMRSNHOMVFPJOP-HHHXNRCGSA-N	584.783	3.042	0	40	KGAB	
C[C@@H](CC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	2061000456	UNCMRQFSKAVFQU-HNKWUWAKSA-N	638.883	3.296	0	40	KGAB	
O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4ccnc4)cc3)CO[C@H]12	5396040	MLWZKMWGNKFKFK-UWHLTILDSA-N	542.478	3.199	0	40	KGAB	biogenic,in-vitro
COc1cccc(N2C(=O)N(CC(=O)NCc3cccc(OC)c3OC)c3ccccc3S2(=O)=O)c1	8608678	VXBOTCADJYNXMH-UHFFFAOYSA-N	511.556	3.164	0	40	KGAB	
O=C(CN1CCN(C(=O)CNC(=O)c2ccccc2F)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1	12542049	ZUQXJSGDLIFGPV-UHFFFAOYSA-N	500.880	3.011	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)o1	12706263	OEBVTYTVVQLKPI-DHLKQENFSA-N	518.549	3.450	0	40	KGAB	
COc1cccc(CN(C)C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)c1OC	13002848	KXSBHFHSTBZGIM-OAQYLSRUSA-N	510.616	3.398	0	40	KGAB	
Cc1cccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c12	19826372	KMDXEIXNVDSIRZ-NBGIEHNGSA-N	503.582	3.053	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(Cl)cc(Cl)c1	19855870	HHLRYRBHRAYGRE-UHFFFAOYSA-N	506.433	3.183	0	40	KGAB	
O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	32736301	ZJYHSXOZJPNASF-UHFFFAOYSA-N	504.597	3.177	0	40	KGAB	
CCCCCOc1ccc(C(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1	32972003	YSDUFUKIFRDZOA-UHFFFAOYSA-N	515.655	3.105	0	40	KGAB	
COc1ccccc1NC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)Nc2ccccc2OC)[C@@H]1c1cnn(C)c1C	36011673	SVTVASNUNNYOPG-YKKMPQLRSA-N	520.586	3.063	0	40	KGAB	
Cc1nnnn1/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	97664365	PBXRYULQPFWZIM-FYJGNVAPSA-N	516.480	3.017	0	40	KGAB	
O=C(O)CC[C@H]1N[C@@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12	100130557	HKAUWMMVQGDEAJ-AKKJASCUSA-N	527.552	3.206	0	40	KGAB	
O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccc(S(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1	100842910	GPHWYVMRAPZQDS-BSLSQCCHSA-N	540.597	3.142	0	40	KGAB	
O=C(COC(=O)c1cc(Cl)cc(Cl)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	103110951	AYQLZVOIWRBFGD-UHFFFAOYSA-N	542.441	3.410	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	107618566	FPRYYLFGRJZXPA-SFEDUJICSA-N	616.670	3.308	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	222517111	SBWNYTDPNJMTNJ-HYBUGGRVSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1nnc(SCc2ccccc2)s1	222560639	NOVGWGSVUAEOSJ-UHFFFAOYSA-N	534.685	3.431	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	223445772	SPLMBXOAJDNIPG-HSZRJFAPSA-N	503.665	3.412	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224531944	TUPRCKDIESMSOE-OAQYLSRUSA-N	526.055	3.067	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224750427	PCVBMKLTAUURCU-GOSISDBHSA-N	594.528	3.462	0	40	KGAB	
CO[C@@H]1OC[C@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	253487948	UJCYJPBHCOSNDQ-QYYYJSMASA-N	692.670	3.271	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	260755653	JCVIBEXRSQDAFP-AREMUKBSSA-N	541.645	3.377	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCC2)c1	260817909	WPPQMPHNCAGGNN-OAQYLSRUSA-N	500.665	3.084	0	40	KGAB	
O=C(CCC(=O)OCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1C(F)(F)F	408528597	JTRFWBGHXVDOFJ-UHFFFAOYSA-N	500.495	3.188	0	40	KGAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1cccc2ccccc12	408654099	JMJYOEDCHFTDQU-QGZVFWFLSA-N	510.344	3.278	0	40	KGAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1ccc(Cl)c(Cl)c1	408657215	OKFSACDWVCXQRQ-GFCCVEGCSA-N	529.174	3.431	0	40	KGAB	
CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2	408934842	DJGLFMBTJRARDF-CRYHJCRISA-N	508.596	3.214	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409038196	OVANEMZEUUSWLT-MFUBYVTQSA-N	536.606	3.292	0	40	KGAB	
COC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)COc3cc(C)ccc3C(C)C)n2C)cc1	409160696	YXMXITZMXIVYEN-UHFFFAOYSA-N	525.631	3.460	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1	409393972	ZOYAGVAHFSBAIW-UHFFFAOYSA-N	553.637	3.338	0	40	KGAB	
COCC(=O)N1CCCN(C)CCN(C(=O)c2cccc(OCCN3CCCC3)c2)Cc2ccccc21	643554478	KIYMBDBALMNADZ-UHFFFAOYSA-N	508.663	3.119	0	40	KGAB	
CC(=O)N1CCCN(C(C)C)CCN(C(=O)CCNc2nc(C)cc(C)n2)Cc2ccc(Cl)cc21	643566542	ZRAMBFGBURRKJF-UHFFFAOYSA-N	501.075	4.045	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)CC2CCCCC2)NC1=O	643580701	NMJZBSBDIQKWJB-BBXFGWPUSA-N	705.897	3.170	0	40	KGAB	
Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21	2206083	ASQBAJXZDOUNMK-SYSFZUQMSA-N	502.354	3.087	0	40	KGAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1cccc(Br)c1	2662926	ZMPJPZTVJDMPJR-UHFFFAOYSA-N	514.829	3.354	0	40	KGAB	
O=C(c1ccc(I)cc1)N1CCN(C(=O)c2ccc(I)cc2)CC1	4783228	PAXYMQDFXLUBBO-UHFFFAOYSA-N	546.146	3.494	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2F)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc3ncccc3c2)c1N	6445557	GBLAVKUIJYHQCN-HXOBKFHXSA-N	548.600	3.195	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1	6973682	MJNSUZLYKHJPSP-NRFANRHFSA-N	511.579	3.419	0	40	KGAB	
CC(C)C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSCN2C(=O)OC(C)(C)C)CC1)C(=O)O	8686266	IAGCYIUHTJNDNX-LEWJYISDSA-N	533.691	3.472	0	40	KGAB	biogenic
O=C(CCCCCN1C(=O)c2ccccc2C1=O)N1CCOCCOc2ccccc2OCCOCC1	9358611	POKKPJVTSVUTAG-UHFFFAOYSA-N	510.587	3.176	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)Cc3ccccc3Cl)n2)cc1OC	12480295	GXWAUYSMJURPAM-UHFFFAOYSA-N	512.998	3.098	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1	13134755	SHWYFKMXNNNHPQ-UHFFFAOYSA-N	500.042	3.326	0	40	KGAB	
C[C@@H](NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C12CC3CC(CC(C3)C1)C2	13524721	WFHCEXAMRCUGKU-ASXFNGKXSA-N	525.067	3.239	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1	20008214	DQEDYOKKVVRIDW-NRFANRHFSA-N	516.547	3.158	0	40	KGAB	
C[C@H](NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)c1ccc(Br)cc1	22250445	CYLNCMPHMJEILR-AWEZNQCLSA-N	517.829	3.380	0	40	KGAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2c[nH]c3ccccc23)c1	38145844	WRYPHFHHEBLONT-UZUQRXQVSA-N	532.626	3.297	0	40	KGAB	
COC(=O)c1cccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)c1	38145896	CEFWXYJKPNATGY-CUNXSJBXSA-N	595.674	3.351	0	40	KGAB	
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](CO)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1	100545627	UHFSLJGOTIFBSU-FQEVSTJZSA-N	536.654	3.477	0	40	KGAB	in-vitro
O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(Cl)cc1	103094217	IZWLFIZVCSXTOZ-DEOSSOPVSA-N	563.010	3.283	0	40	KGAB	
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)c(OC)c1	103903840	LTSHELXFZMDTKV-PRWBYUBPSA-N	606.495	3.246	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(OC)c1	222760345	QDOYQZHYDXLMFT-IBGZPJMESA-N	519.664	3.110	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222845062	VVFQVLFZRPLJJN-MRXNPFEDSA-N	524.039	3.167	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223270158	CIJOHDPFKXYNAV-HXUWFJFHSA-N	533.453	3.299	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223345028	ZJNIJYNVSRRKHD-GOSISDBHSA-N	504.411	3.452	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223487534	FUKIHSSOMURFFQ-SFHVURJKSA-N	540.082	3.457	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224235465	FYXPBPWHXWMIOF-SFHVURJKSA-N	527.062	3.281	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224690446	WIAMEZBDAFSMGK-INIZCTEOSA-N	528.444	3.296	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225035733	BYMZEZHUFJTZOG-FQEVSTJZSA-N	519.664	3.194	0	40	KGAB	
COC(=O)c1cc(S(=O)(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)ccc1Cl	225747772	QWKXCJJSBBHIGW-UHFFFAOYSA-N	502.998	3.111	0	40	KGAB	
CCN(CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1	226048703	JZQXLQWYHKQAND-DEOSSOPVSA-N	528.030	3.461	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCSc1nc(C)n[nH]1)c1ccc(C)c(Cl)c1	226058209	BZSFYLASDFJTLQ-UHFFFAOYSA-N	524.068	3.496	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260809287	RQKVTJPZLFZXLV-LJQANCHMSA-N	529.659	3.140	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	261040222	YLKNJAXNZNDGSX-PMACEKPBSA-N	519.664	3.110	0	40	KGAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(OC)c(OC(C)=O)cc3Br)c2=O)=N1	409031880	BENQHHWAHLMYDK-VVOOWDFBSA-N	571.449	3.495	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409088952	MJCJULZBQLSEGY-OOIVEFLKSA-N	560.470	3.476	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)c1	409330266	KIGDUNJAPJVMEJ-UHFFFAOYSA-N	530.530	3.242	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(I)c(OCC(=O)O)c(OC)c3)C2=O)o1	409384346	BLDZZLOUYPCUFA-VIZOYTHASA-N	573.317	3.379	0	40	KGAB	
COCC(=O)N1CCN(Cc2cccc(OCCCN3CCCCCC3=O)c2)C[C@@](O)(COc2ccc(C)cc2)C1	585273249	BKVASPVLQKBEQZ-YTTGMZPUSA-N	567.727	3.267	0	40	KGAB	
CC(C)C[C@H]1NC(=O)C2(CC=CC[C@@H]3COCC[C@@H]3NC1=O)CCN(CC(=O)N(C)C1CCCCC1)CC2	2037879624	HUDWDRYZHIJLAY-DMTNHVFBSA-N	530.754	3.262	0	40	KGAB	
CC[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1	1333394	KLBXXDWMHONSKU-SFHVURJKSA-N	505.618	3.186	0	40	KGAB	
COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12	2968605	QRWVIQMJGSVTAH-NRFANRHFSA-N	571.615	3.461	0	40	KGAB	
O=C(COc1ccccc1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3ccc(Cl)cc3)c(=O)n1C2	3841331	XZVOBVDDMDLKDA-ZWKOTPCHSA-N	514.003	3.327	0	40	KGAB	biogenic,in-vitro
CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C/c3ccc(OCC(N)=O)c(Br)c3)c(=O)n21	8452455	FVNKXMNOINQDRZ-MLJBDGAYSA-N	644.544	3.222	0	40	KGAB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1	8918499	DQYCZNHBIWELCW-ZEQRLZLVSA-N	523.630	3.173	0	40	KGAB	biogenic
O=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)C(=S)Nc1cccc(Cl)c1)OCO3	19940463	YFUUHRXQPYUPCA-UHFFFAOYSA-N	501.008	3.441	0	40	KGAB	
CCOC(=O)c1c(C)[nH]c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCCC2)c1C	40476205	MNQDEEHHAQSUMW-UHFFFAOYSA-N	532.663	3.462	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	44900292	UKGIXPAJNQYIBI-HSZRJFAPSA-N	533.716	3.474	0	40	KGAB	
COc1ccc(CNC(=O)CCCCCn2c(SCC(=O)NC[C@H]3CCCO3)nc3cc4c(cc3c2=O)OCO4)cc1	98009681	VIHNNOINBPBFBA-JOCHJYFZSA-N	596.706	3.398	0	40	KGAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)cc1	100337332	SEORWTVHRWOPEA-BTYSJIOQSA-N	585.617	3.059	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccc(F)cc2)cc1OC	100413184	WRRGERKDOPEDMC-RLWLMLJZSA-N	539.560	3.235	0	40	KGAB	
Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)[C@@H]2CC(=O)N1CCC(c2nc3ccccc3s2)CC1	103032585	BCLBLYFDVRROIN-LJQANCHMSA-N	529.622	3.037	0	40	KGAB	
CCCCn1c(CCC(=O)OCC(=O)Nc2ccccc2OCC)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	103061028	DAUUDQINDYXRKM-UHFFFAOYSA-N	572.684	3.371	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222529357	KALBYVILRGGQBE-KBMIEXCESA-N	531.675	3.386	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1OC	222572848	AMIARNNULSFJCG-BTYSJIOQSA-N	593.702	3.258	0	40	KGAB	
Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)NCCSc1nc(-c2ccccc2)n[nH]1	222782804	LFRWWKAAXDSBPP-UHFFFAOYSA-N	515.661	3.242	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223049077	ZLJQEXCVOZGKFX-QGZVFWFLSA-N	510.454	3.077	0	40	KGAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224352688	YRDQIGXVHQZECJ-VWLOTQADSA-N	569.655	3.487	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2ccc(F)cc2)cc1	224712636	IVYDEZMRSWBKLV-UHFFFAOYSA-N	511.619	3.478	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	225507127	SYGMQDXLAMSTEK-RUZDIDTESA-N	507.656	3.456	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NCc2ccccc2)cc1	245229791	FRVWDRUMYVOJSZ-ZAKMCFTLSA-N	571.699	3.473	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260740615	MOXKUQGWMOEPNT-GOSISDBHSA-N	510.056	3.365	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260876574	BMKGFXNKPIFXLL-DVECYGJZSA-N	501.649	3.377	0	40	KGAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408831750	RWIDFGLVGZYYRY-QUHSPFQSSA-N	567.973	3.424	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)S(C)(=O)=O)c1	408926836	ROPWQJMFXHQSQJ-UHFFFAOYSA-N	533.628	3.218	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034895	ILQULOPZNJLANV-LMVGNEGFSA-N	580.659	3.148	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccccc1OC	409191205	DIQRWSITUKSOBU-MOBKVPTQSA-N	582.476	3.306	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)c1	409267586	OGZTXHNJGLGBCJ-UHFFFAOYSA-N	526.567	3.411	0	40	KGAB	
COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCCS(=O)(=O)c3ccc(F)cc3)ccc21	643583873	MTAWMTLSDHCYPL-UHFFFAOYSA-N	519.639	3.063	0	40	KGAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cn4nc(C(F)(F)F)c(Cl)c4C4CC4)[C@@H]3SC2)s1	2786830	DBTGUDUHWMRTEM-SJCJKPOMSA-N	595.050	3.124	0	40	KGAB	
NC(=O)COc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1	3656198	DNOSBZBABLJHQL-XMMPIXPASA-N	502.454	3.270	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1/C=C/c1ccccc1	8830462	ASUHOHWGJZCYSJ-QKPSTGNCSA-N	520.607	3.489	0	40	KGAB	
O=C(CN(CCCN1CCCC1=O)CC(=O)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2	12551006	GVWQYPAEAGYJPY-UHFFFAOYSA-N	524.750	3.471	0	40	KGAB	
Cn1c(=O)c2c(nc(SCCN3CCCCC3)n2CCc2cccc(Br)c2)n(C)c1=O	12647423	GVMITRZDPQCKCP-UHFFFAOYSA-N	506.470	3.017	0	40	KGAB	
Cc1ccc([C@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1	12701981	BMXRQVQXKOUTFP-WIOPSUGQSA-N	506.607	3.358	0	40	KGAB	
CCc1ccc([C@H]2CN3C(=O)CN(CCCN4CCOCC4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1	20610552	XOJKMCLZVULXBO-HLADLETHSA-N	500.643	3.484	0	40	KGAB	biogenic
O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nc2sc3c(c12)CCCC3	21486412	XUSGGABQGHGUMP-UHFFFAOYSA-N	512.579	3.389	0	40	KGAB	
Cc1c(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c(=O)n(-c2ccccc2)n1C	59853143	ALWXLEYFWHPCSN-UHFFFAOYSA-N	547.475	3.427	0	40	KGAB	
COc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@@H](C(=O)OCC(=O)Nc1ccccc1OC)C(C)C)C2=O	101089746	ZKPJMSRFUSSUDE-MUUNZHRXSA-N	617.611	3.302	0	40	KGAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	103101178	RWOWSMUIHWBTGD-UHFFFAOYSA-N	622.121	3.372	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@@H]1c1cccs1	104148223	GBKGCSYLWWLZLS-RCBBPTIPSA-N	526.377	3.057	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	105500862	HJJRZGAQQZTBDM-WLJFKGHSSA-N	618.449	3.337	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)cc2)n1	139743007	DAQZWXCTMDPOHJ-UHFFFAOYSA-N	544.442	3.297	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	215949587	GAGWVGSUWMPCLZ-UHFFFAOYSA-N	536.459	3.191	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222854793	PYSSAIBYZYZUKG-QGZVFWFLSA-N	527.062	3.424	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223009441	OCIPRUXCEQZNEX-QGZVFWFLSA-N	524.481	3.331	0	40	KGAB	
CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1cccnc1)c1ccccc1)S(C)(=O)=O	223401944	KVMZQRJCGLAOHX-XMMPIXPASA-N	515.035	3.013	0	40	KGAB	
COc1ccccc1CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	223470136	KZSFTSPJGNUDKJ-SANMLTNESA-N	527.618	3.112	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224211096	KVBNHJWQMTYKDD-HSZRJFAPSA-N	502.681	3.168	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224283503	SSVZZTJPIPIEHB-HXUWFJFHSA-N	526.055	3.067	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1	225689952	SDCRIBOLCLFIQG-UHFFFAOYSA-N	515.679	3.499	0	40	KGAB	
CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C[C@H]2CCCO2)cc1	245230635	VONHYWVVOWKUPG-HSZRJFAPSA-N	549.715	3.448	0	40	KGAB	
CC1CCN(CC(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)CC1	257315473	VBNOFVSUQYOZIV-HHHXNRCGSA-N	505.103	3.224	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261012999	URABQGANCSSZQN-HXUWFJFHSA-N	503.665	3.492	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)Cc2ccc(Cl)c(Cl)c2)cc1	408621652	OYYCKSNTYHDVPG-UHFFFAOYSA-N	514.475	3.331	0	40	KGAB	
CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(I)c1OS(=O)(=O)c1ccc(C)cc1	409068441	SQOCODHPAWTLAE-UHFFFAOYSA-N	560.362	3.495	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409142122	RBCNLQMGRVOPBJ-LSFVIGSVSA-N	579.634	3.401	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc5c(cc4C)OCO5)c(=O)n32)cc1	693931	CGXGRLWJMDOQNA-IZBTWGKQSA-N	506.580	3.233	0	40	KGAB	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccc(Cl)cc4)CC3)cc21	2316708	JZWDIAFQXZPNRG-UHFFFAOYSA-N	516.982	3.349	0	40	KGAB	
COc1cc(-c2nc3s/c(=C4\C(=O)N(Cc5ccccc5)c5ccccc54)c(=O)n3n2)cc(OC)c1OC	3637478	IIJXYEBXGKUSSD-GYHWCHFESA-N	526.574	3.309	0	40	KGAB	
O=C(/N=c1/c2c3c(sc2nc2n1CCCCC2)CCCC3)c1ccc(S(=O)(=O)N2CCOCC2)cc1	6496911	KZBQDQKEEIGHTC-COOPMVRXSA-N	526.684	3.465	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	8437861	NVNAIJREYDDYOT-WDONWYDGSA-N	511.559	3.059	0	40	KGAB	
COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(Cl)c1	12467303	ZPOUKFKYIIPAOA-IBGZPJMESA-N	519.986	3.076	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1N	12474369	NKZAOIRNVXGLBD-QFIPXVFZSA-N	519.558	3.373	0	40	KGAB	
COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)c(Cl)c3N2)cc1OC	13387896	HWPNJBLQCKDOEO-YOEHRIQHSA-N	517.936	3.276	0	40	KGAB	
COCCn1nnnc1CN(CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)cc(C)cc2[nH]c1=O	20109355	PQMSGBVAPUCDMA-UHFFFAOYSA-N	506.607	3.040	0	40	KGAB	
CCCS(=O)(=O)c1ncc(Br)c(C(=O)NCCCC(=O)Nc2ccc(Cl)cc2)n1	46085650	JMNMQVLWBSNBSO-UHFFFAOYSA-N	503.806	3.225	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)Cc2ccccc2)cc1Cl	59838147	FOLCRWRVWXGDNT-UHFFFAOYSA-N	580.128	3.496	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1	60042857	LDJQCGPVUCHQNJ-UHFFFAOYSA-N	559.670	3.330	0	40	KGAB	
CCCCN(C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	95570981	HWHZCBDJTAPBDD-UHFFFAOYSA-N	541.674	3.355	0	40	KGAB	
COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cc4cccc(OC)c4oc3=O)n2)cc1	100366045	PLKHNARZFCJNBU-UHFFFAOYSA-N	526.509	3.355	0	40	KGAB	
CCOc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccccc3OC)c(=O)c3ccccc32)cc1	100852604	QUIGQMYIOGZHCJ-UHFFFAOYSA-N	544.608	3.306	0	40	KGAB	
COc1ccc(NC(=O)CNc2ccccc2C(=O)Nc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1	103007246	YCVUBRJHYMEVSR-UHFFFAOYSA-N	542.589	3.158	0	40	KGAB	
CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCC3)[C@H]1CCS(=O)(=O)C1	103063477	RARZEADIBFYZOF-SFHVURJKSA-N	531.725	3.317	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222589166	VKEQMNOUUYVOCD-QFIPXVFZSA-N	527.062	3.424	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223002685	RZAJTWACLXWWAH-KRWDZBQOSA-N	540.480	3.167	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	224587380	TVZNCLCDLQYTEI-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224588825	FVYJPIVTFMEECD-JOCHJYFZSA-N	519.664	3.194	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224693052	HBABAUQHDYYWKM-OAHLLOKOSA-N	546.434	3.435	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224921517	PJRCWSCKZJGTGD-HSZRJFAPSA-N	549.690	3.058	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1	225116093	ZMDMPKMIQPARLB-UHFFFAOYSA-N	551.665	3.260	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	225371446	LBJFVFBZWMPRMP-QHCPKHFHSA-N	503.665	3.412	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2)cc1C	226071509	FMBPUXBZVSMKDU-UHFFFAOYSA-N	585.748	3.338	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	261028027	WTOGXQJOKYPBGN-SFTDATJTSA-N	503.665	3.428	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2ccc(Cl)cc2)cc1OC	408624759	UFYXAMCBXLXCPU-UHFFFAOYSA-N	545.017	3.382	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1	408695173	LXEKQRGPUUQWCP-UHFFFAOYSA-N	505.662	3.042	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Cc2ccccc2F)cc1	409063025	FRWVNRLEENRTFG-UHFFFAOYSA-N	539.629	3.398	0	40	KGAB	
COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc(I)c(O)c(OC)c1	409065233	FGFWMBVOVZMDQW-SXGWCWSVSA-N	554.362	3.162	0	40	KGAB	
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)C1=O	409067247	PWHUHNXVFNDEOV-IGCGCMMHSA-N	523.155	3.273	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409150285	AUCCUHWCYUHOCC-MTCCXWIASA-N	669.756	3.190	0	40	KGAB	
CCc1ccc(C(=O)COC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1	409181510	CGLVVFJJPHAAKV-IBGZPJMESA-N	526.394	3.381	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409388299	LHMJEGQSGBTYPD-SBXHHDGASA-N	580.062	3.120	0	40	KGAB	
Cc1ccnn1CCC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](Cc2ccccc2)NC(=O)C1	643556122	JCNDLAZTJOEBAQ-XMMPIXPASA-N	552.075	3.394	0	40	KGAB	
O=C(Cc1ccc(F)cc1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578927	LYWPQZWGEOQXNA-RRPNLBNLSA-N	526.649	3.318	0	40	KGAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(C(C)C)cc2)CC(=O)N[C@@H](CC(C)C)C1=O	643579311	XUFGVHVEWJQZPV-SVBPBHIXSA-N	580.726	3.266	0	40	KGAB	
O=C(CSc1nnc2n(Cc3ccccc3)c3ccccc3n12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	1364881	RHXQZEQBNIDRCJ-UHFFFAOYSA-N	562.677	3.484	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)cc2)n1	6156071	ONPYACZYEBVSMD-GOSISDBHSA-N	529.644	3.401	0	40	KGAB	
COc1cc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCCC2)cc(OC)c1OC	6906246	NNRPJRVXVOFZIW-QFIPXVFZSA-N	559.689	3.425	0	40	KGAB	
O=C(NCCn1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21)c1ccc(Br)o1	9016470	ICJNOBRIIPTQJX-UHFFFAOYSA-N	510.270	3.446	0	40	KGAB	
O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1	9591539	GOKNIICAPINIAX-VXKWHMMOSA-N	519.092	3.415	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(O)cc3)c2=O)=N1	58840484	KMJSQOVLISNUEA-IGSWSUAKSA-N	508.596	3.301	0	40	KGAB	
CCCCN(C(=O)c1cccc(S(=O)(=O)N(C)c2ccc(C)cc2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	72139331	INXHOZKNVGOBTR-UHFFFAOYSA-N	541.674	3.355	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	97966449	LAIVPPKUOZFELO-JAYSWQADSA-N	566.632	3.140	0	40	KGAB	
Cc1ccccc1CCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@@H](C(=O)NC[C@H]1CCCO1)c1cccs1	100378019	OAEDHCDXJBYRDL-AJTFRIOCSA-N	581.716	3.309	0	40	KGAB	
C[C@H]1CCCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3N3CCOCC3)c2)C1	103010785	JJWSQBLWYZOPOK-QFIPXVFZSA-N	590.768	3.371	0	40	KGAB	
Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1	103052578	QKBWMRXSVXRUMN-UHFFFAOYSA-N	578.112	3.499	0	40	KGAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	103102049	IPKGFOWNGHZFEN-UHFFFAOYSA-N	569.661	3.018	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	105500860	HJJRZGAQQZTBDM-VLOXRPPESA-N	618.449	3.337	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(Cl)cc4)CC3)cc2)n1	216330143	WWEVCGVPTIGWHN-UHFFFAOYSA-N	564.089	3.420	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)Cc1ccccc1	223086001	KWHBXDNNGXVQMA-PMERELPUSA-N	627.207	3.190	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223641507	KDUVTLNBDDAHBQ-DEOSSOPVSA-N	520.671	3.471	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	223792430	CJDIJCPUNFEYKJ-UHFFFAOYSA-N	541.592	3.016	0	40	KGAB	
CC[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O	224747661	CKTNAJFMDFQNIN-NRFANRHFSA-N	510.056	3.042	0	40	KGAB	
O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCSc1ncn[nH]1	226015988	JUSMTWRYLWKQHJ-UHFFFAOYSA-N	500.433	3.211	0	40	KGAB	
CC(C)(C)OC(=O)N1CCN2C(=O)c3ccc(-c4ccccc4)cc3OCC[C@@H]3CC[C@H](O)[C@@H](CNC(=O)[C@@H]2C1)O3	253396902	FEGTWTFHSCHPHT-WVAUJHLCSA-N	565.667	3.222	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260799613	QEBBDYHVGDKPDR-GOSISDBHSA-N	505.612	3.076	0	40	KGAB	
COc1ccc(OC)c(NC(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1	408687163	OJGRFGJKVZISQS-XQOSCOKLSA-N	526.545	3.078	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(C)cc2)cc1	409028805	SXVJGTDLVGEYCH-UHFFFAOYSA-N	537.638	3.272	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1ccnc1	585274476	YKPYKYSMUWDTSR-GDLZYMKVSA-N	522.646	3.143	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(CCCN3CCOCC3)[C@H](C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)o1	886376	YQWHGGSMMGCCPO-MHZLTWQESA-N	567.666	3.122	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	1382374	XRLWBSUCYYZGMU-NDEPHWFRSA-N	553.623	3.354	0	40	KGAB	
O=C(CCCCCn1c(=O)c2sccc2n(CC(=O)N2CCN(c3ccccc3)CC2)c1=O)NCc1ccc2c(c1)OCO2	4789441	YYBJWXPDKBNDEK-UHFFFAOYSA-N	617.728	3.179	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCC(Cc2ccccc2)CC1	6239076	UMRCQQZEBJNPJA-AREMUKBSSA-N	518.618	3.222	0	40	KGAB	
Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@@H](Cc4ccccc4)C(=O)NCC(=O)O)c(C)c3cc2c1C	8790457	CSMMILUKCBKAED-QFIPXVFZSA-N	504.539	3.244	0	40	KGAB	biogenic
Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1	9354772	YHTFQFRGLRUIOK-UHFFFAOYSA-N	502.599	3.305	0	40	KGAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc2c(=O)n3c(nc2c1)CCCCC3	13148832	BHEGBYBHLKXESD-UHFFFAOYSA-N	517.007	3.050	0	40	KGAB	
CCCOc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(OCC(C)C)c(OC)c4)sc3nc2=O)cc1	26962572	QQDTZGKHBQNXHU-BUVRLJJBSA-N	507.612	3.482	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)C1CCN(S(=O)(=O)c2cccs2)CC1	35060400	IYFHVTJKWKVBCO-OBGWFSINSA-N	505.643	3.002	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccccc1OC	58825449	YOMIMWXFNYCXMY-BJJGPXNVSA-N	512.971	3.189	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C	59838393	NXPASIFMXLCODW-HHHXNRCGSA-N	585.748	3.384	0	40	KGAB	
COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)c1	100337847	WTNXBFYMMWZBQO-IADCTJSHSA-N	557.607	3.234	0	40	KGAB	
CC(C)CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NCc1ccccc1	100431904	YBKMKZAFLQQONP-AUHHBDSCSA-N	507.656	3.268	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccc(C)cc2)cc1OC	113634198	BVFARVPVUFLOFU-UHFFFAOYSA-N	587.720	3.049	0	40	KGAB	
CC(C)C[C@@H](NC(=O)CN1CCOCCOCCN(CC(=O)N[C@H](CC(C)C)C(=O)OCc2ccccc2)CCOCCOCC1)C(=O)OCc1ccccc1	150415233	GDIAHGPCEYUXAL-XPSQVAKYSA-N	784.992	3.219	0	40	KGAB	
C[C@H](NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)c1ccc2c(c1)OCCO2	222684790	FOMDNOONQLCUTA-NRFANRHFSA-N	521.639	3.455	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223117474	NIYDFSUWVJDOSD-RTBURBONSA-N	535.638	3.433	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223892961	MPFMAQOOEWKVJH-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NCC(C)C)cc1	224478432	SVEZYIROGQFLSR-NRFANRHFSA-N	503.665	3.285	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225155180	YLIFPBVXLIKLFK-KRWDZBQOSA-N	524.039	3.168	0	40	KGAB	
COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(-n2cnnc2)c1C	225662175	JLDZDRREOXEYMV-RPBOFIJWSA-N	516.631	3.413	0	40	KGAB	
COc1ccccc1C(=O)N1CCC[C@H](Cc2nc(Nc3cc(C)n[nH]3)cc(N3CCN(C)CC3)n2)C1	257277583	NYNXKRXXNVXEHC-HXUWFJFHSA-N	504.639	3.107	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(CN4CCOCC4)cc3)Oc3ccccc32)cc1	260886070	DDCIOKVWGKTPHD-HHHXNRCGSA-N	521.639	3.100	0	40	KGAB	
CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)CC1	408711113	HMJVOFNPFWREBA-UHFFFAOYSA-N	535.475	3.251	0	40	KGAB	
CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cccc1OC	408934817	DCUCXIVNGLLHKA-AFHVAHMMSA-N	529.014	3.478	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409029934	DEWFYCBMMLPROD-ARLGEPFESA-N	582.700	3.471	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C(=O)OC)cc4)c(=O)n32)cc1	409036094	KMFHRCNFESKQEP-WLGHQHAYSA-N	520.607	3.372	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC	409107828	RCIPTKGYZMKZET-OWXSRONMSA-N	551.665	3.138	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409161586	WDFWESKVGCTSQE-CTHKJOMYSA-N	648.782	3.131	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1	409167003	HHXOKIKRXCIPAH-GKKFRVOYSA-N	554.672	3.375	0	40	KGAB	
CCc1noc(CCC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](Cc3ccccc3)NC(=O)C2)n1	643559441	WZJZAZLKIWEAKZ-QFIPXVFZSA-N	568.074	3.377	0	40	KGAB	
CC(C)C[C@@H](C(=O)N1CCOCCOCCN(C(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)CCOCCOCC1)N1C(=O)c2ccccc2C1=O	4018421	DJYCOPLYAFDRMC-HEVIKAOCSA-N	748.874	3.145	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCCOCCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1	8432927	GJXAGFKDQBSFQO-UHFFFAOYSA-N	679.883	3.031	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@@H](C(=O)NC[C@H]2CCCO2)c2c[nH]c3ccccc23)c1N	38145857	ISXOASUSTHRTDQ-OPAMFIHVSA-N	536.589	3.128	0	40	KGAB	
COc1ccc(-c2cc3c4nnc(SCC(=O)NCc5cccc(OC)c5OC)n4ccn3n2)cc1	45971829	JFAGEHMQGQGJCQ-UHFFFAOYSA-N	504.572	3.478	0	40	KGAB	
O=C(c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	96021437	GKJKOUGCFJCOHX-UHFFFAOYSA-N	564.689	3.273	0	40	KGAB	
CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(s/c(=C\c4cc5c(cc4Br)OCO5)c3=O)=N[C@@]12c1ccccc1	98002775	LQIIWGUYJZZPTB-LOZFVKGBSA-N	604.486	3.110	0	40	KGAB	
C[C@H](C(=O)NCc1ccccn1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222736190	HIASLBUMECNDJX-OAQYLSRUSA-N	520.655	3.189	0	40	KGAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)COc4ccc(S(=O)(=O)N5CCOCC5)cc4C)cc32)cc1	222793979	ILTWOXPTOUBVCU-UHFFFAOYSA-N	565.648	3.245	0	40	KGAB	
CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1	223872687	KWKBKGPFFHAZRS-NRFANRHFSA-N	539.676	3.062	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225531764	GXZZCEFTIIABMH-AREMUKBSSA-N	523.655	3.156	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225641034	ALZGSSCPAVYTBA-CQSZACIVSA-N	512.415	3.080	0	40	KGAB	
COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(Cc4cccs4)[C@@H](C(=O)NC4CCCC4)[C@@]34C=C[C@H]2O4)c(O)c1	245227158	DBUURISSFWGRAN-LUFWXSTOSA-N	508.596	3.055	0	40	KGAB	
Cn1c(=O)n(C)c2cc(NC(=O)CN3CCC4(CC3)CCC(C)(C)N(S(=O)(=O)c3cccc(F)c3)C4)ccc21	257312703	UPFHCKFNFVNQTD-UHFFFAOYSA-N	557.692	3.300	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(C)cc2)c1	260897620	JFXWCFIOYVFHGI-FQEVSTJZSA-N	512.584	3.164	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260979906	NYAACLZFQQDZDQ-JPYJTQIMSA-N	524.634	3.300	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1	408695787	ZKHYDYJUPAGMQX-GOSISDBHSA-N	511.691	3.352	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	408926330	MPQZOXKHYCLSAA-JAORQVBISA-N	559.438	3.284	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(OC)c(O)cc4Br)c(=O)n32)cc1OCC	408952618	VLINJUCTYWWLIM-KIJDSKARSA-N	589.464	3.292	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409152517	BJTOHMBVCMYTDS-CCLVUABDSA-N	635.739	3.215	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409162325	UBRIBWQZLJSTFB-MOBKVPTQSA-N	596.459	3.026	0	40	KGAB	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c2=O)=N1	409170621	VUZQKXCFJBYFAM-WWFXOLRUSA-N	596.105	3.078	0	40	KGAB	
COc1ccc([C@H](CC(N)=O)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)c2ccccc12	524730549	NASIFCHSQJVKBT-IMWIBFENSA-N	541.604	3.296	0	40	KGAB	biogenic
COCC(=O)N1CCN(Cc2ccc(OCCCn3ccnc3C)c(OC)c2)C[C@](O)(COc2ccc(C)cc2)C1	585270474	CZYJBCNNYCECIP-WJOKGBTCSA-N	566.699	3.078	0	40	KGAB	
COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)CCn2ccnc2C(C)C)Cc2ccccc21	643558687	UBLCETWVJMXECE-UHFFFAOYSA-N	525.694	3.290	0	40	KGAB	
Cc1nc(CCC(=O)NCCN2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)cc([C@H]2CCCN(S(C)(=O)=O)C2)n1	643561361	HDWCWQKTCHENHG-LJAQVGFWSA-N	668.905	3.367	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H]2CC(=O)N[C@@H](CC(C)C)C(=O)NCCCCCCOc3ccccc3C(=O)N2)cc1	1615153594	DBFLABWKMPMOMH-UIOOFZCWSA-N	566.699	3.100	0	40	KGAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)nc(OC)n1	1898897	TZDHMPWNUDOSHN-UHFFFAOYSA-N	552.432	3.184	0	40	KGAB	
CCOc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1	3168722	YFNVGFCJTSAACY-UHFFFAOYSA-N	567.595	3.146	0	40	KGAB	
CCOC(=O)c1sc(NC(=O)[C@H](C)SC2=NN3CCCC(=O)N=C3S2)c(C(=O)OCC)c1C	3581451	IEFHNFXHDDXCAH-NSHDSACASA-N	512.635	3.466	0	40	KGAB	
NC1=NC(=O)N([C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)CN1	5371582	KEFBCGBVKKKNGP-LGTXBLIGSA-N	516.598	3.396	0	40	KGAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc3ncccc3c2)c1	6442201	BWPOBWIMDOHYGN-RDPSFJRHSA-N	544.637	3.364	0	40	KGAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)cc2)cc1	6822193	KACAJVMEFOSAJN-NZQKXSOJSA-N	537.642	3.079	0	40	KGAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(OC)cc2)cc1	6973506	IABCSFAHGXFZCV-QHCPKHFHSA-N	537.642	3.284	0	40	KGAB	
CCc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC2)cc1	8918501	UTEQQEITINVAPB-AVRDEDQJSA-N	502.656	3.480	0	40	KGAB	biogenic
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC(C(=O)NCC(=O)Nc2ccc(F)cc2)CC1	9130190	JPJJTIOFONYSLI-HSZRJFAPSA-N	526.609	3.255	0	40	KGAB	
O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	12702569	FSSLRGBKMDKVCE-ZCYQVOJMSA-N	524.572	3.426	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1	16194826	GGINEBBNNSPGGA-UHFFFAOYSA-N	512.584	3.363	0	40	KGAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)cc1Cl	30755041	JZAAFMLVXQCERI-UHFFFAOYSA-N	509.009	3.249	0	40	KGAB	
COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)nnc1SCC(=O)Nc1cccc(C)c1	97985054	YJYKVGAAWFWLJE-UHFFFAOYSA-N	594.719	3.495	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)S(=O)(=O)c1ccccc1	100083020	FUCOZIJUWXARIH-UHFFFAOYSA-N	557.694	3.122	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	100336757	NVGFJHFDNDMYIW-DFHRPNOPSA-N	545.571	3.411	0	40	KGAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccc(Cl)cc4)n3N)cc2)nc(C)n1	100976675	FEBLYLBARBVHRR-UHFFFAOYSA-N	545.050	3.251	0	40	KGAB	
COc1ccccc1C(=O)N[C@H](CCSC)C(=O)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O	102261311	VKOFDYXDKHZVDF-SDLXJUDFSA-N	557.650	3.128	0	40	KGAB	
CC(C)(C)c1ccc(/C=C2/SC(=O)N(CCNC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)C2=O)cc1	103019163	CWGWZHGKDQAWHG-HAVVHWLPSA-N	557.694	3.471	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222948185	SULFLBUKEYGPQL-XMMPIXPASA-N	537.638	3.207	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223431434	QNRZJMDNFIJPCE-VWLOTQADSA-N	541.645	3.377	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223973204	FGZQETXCPBJBKI-OAQYLSRUSA-N	539.654	3.453	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224110939	XPWQKSGHWGDWAL-LJQANCHMSA-N	510.454	3.159	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	224919995	FRHZAYHDGCXYFH-XMMPIXPASA-N	503.665	3.349	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225544833	GZGRKGXPNFVROI-GBXCKJPGSA-N	520.671	3.469	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1	226022579	YQOMIYQFUIRGFB-UHFFFAOYSA-N	519.620	3.180	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1	226029436	WTHUDWPRXOFQCP-UHFFFAOYSA-N	550.102	3.242	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)N(C)C)c1	260823694	ZEHRADZJYRDEEM-JOCHJYFZSA-N	516.708	3.291	0	40	KGAB	
CC(=O)c1cccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1	408684171	OGXVFFQINVDTKK-PAIGMYNKSA-N	508.530	3.263	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	408845352	GEODPLCHCSXWJO-MFUBYVTQSA-N	506.580	3.314	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(N(CC)CC)o4)c(=O)n32)cc1OCC	408933030	GUUTXKQHHCJDMS-DLBLZJNESA-N	525.627	3.255	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)CC1	409007866	ZZQMVYILZKTVFI-UHFFFAOYSA-N	523.449	3.442	0	40	KGAB	
COc1cc(CN2CCC3(CCCCNC(=O)c4ccccc4OCCNC3=O)CC2)cc2c1OCCO2	643566074	OSEJZMQGXOOBDN-UHFFFAOYSA-N	523.630	3.158	0	40	KGAB	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)o4)c(=O)n32)ccc1OC(C)=O	2671838	PHLGGYVVOJXZKD-XOBACGFXSA-N	524.595	3.270	0	40	KGAB	
COC(=O)[C@H](Cc1ccccc1OC)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	5957512	PRWHJDRMQTTXFH-DQEYMECFSA-N	548.592	3.324	0	40	KGAB	
CN1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)(N(Cc2cccnc2)C(=O)CN2C[C@H](c3ccccc3)NC2=S)CC1	8695942	PTVPFKTVUOBZHW-SSEXGKCCSA-N	627.815	3.281	0	40	KGAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(C)o1	12482317	ZCJNYRVJIASPLB-JIPXPUAJSA-N	517.586	3.407	0	40	KGAB	
CNS(=O)(=O)c1cc(C(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3OC)c2)ccc1Cl	12508025	CUFMWISJFUSDAC-UHFFFAOYSA-N	509.993	3.310	0	40	KGAB	
CCCCCN(C(=O)CCC(=O)O[C@@H](C)C(=O)Nc1ccccc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O	12927782	SHPYPRQAASPUOU-IBGZPJMESA-N	529.638	3.101	0	40	KGAB	
COC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)sc2c1CCCCC2	34859014	XLDUOGYZIODIGP-UHFFFAOYSA-N	519.689	3.365	0	40	KGAB	
COc1cc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccs5)sc4n3)CC2)cc(OC)c1	41077441	PEEIWRDZLUHGQL-UHFFFAOYSA-N	512.617	3.246	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)S(C)(=O)=O)c1	59882204	MOHCXUBEZUUGFK-UHFFFAOYSA-N	563.654	3.226	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3C)S(C)(=O)=O)cc2)c1	59883491	NHAWBCLJRPTSAG-UHFFFAOYSA-N	533.628	3.218	0	40	KGAB	
COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(=O)(=O)c1ccccc1	60018020	MSQOHACXEXVIEX-UHFFFAOYSA-N	553.622	3.120	0	40	KGAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	96021707	IWHVRFXRTWCQLE-BYHQVZLYSA-N	592.548	3.095	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)cc1OC	100277394	VJEPDFDKJOFHCL-WXVAWEFUSA-N	578.601	3.155	0	40	KGAB	
C[C@H]1CCCCN1C(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21	101318968	JAWDRRNDHURGAC-IBGZPJMESA-N	554.669	3.231	0	40	KGAB	
O=C(CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4)CC3)N2C1=O)NCc1ccco1	101384990	MJEYQJRNABDOQI-RUZDIDTESA-N	570.675	3.417	0	40	KGAB	
CCOC(=O)C1=C(CSC2=N/C(=C/c3ccc(OC)cc3)C(=O)N2C2CC2)NC(=O)N[C@@H]1c1cnn(CC)c1	102020367	JUZWRUUEJKYATI-GAISBVLPSA-N	550.641	3.218	0	40	KGAB	
COc1ccc(OCC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(Cl)cc5)sc4n3)CC2)cc1	102649360	MWTVMZMUSXIAEU-UHFFFAOYSA-N	526.018	3.203	0	40	KGAB	
O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	103013662	FAVVPFKUTOSONM-UHFFFAOYSA-N	562.069	3.365	0	40	KGAB	
COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NS(=O)(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3c2)cc1OC	103563243	LFTBCCULAIBAGC-UHFFFAOYSA-N	606.657	3.211	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	108073061	UIUDJGMSFCVSOC-IGSWSUAKSA-N	508.596	3.300	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	140303575	AFNLOFDHQNPDKW-UHFFFAOYSA-N	586.736	3.141	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCCNS(=O)(=O)c3ccc(C)cc3)cc2)cc1	222874646	ZRFKOJIMBWVFCO-UHFFFAOYSA-N	515.657	3.132	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223358429	YYWZGAWIHKXJOY-FQEVSTJZSA-N	558.484	3.474	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223430710	HAGKAHJJCUPUJL-HXUWFJFHSA-N	521.611	3.043	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223656251	SZMPWNMWCKRAGN-KRWDZBQOSA-N	510.454	3.077	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224726206	OVFRCTMGEBWVSV-KRWDZBQOSA-N	557.486	3.143	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc(-c4cccc(Cl)c4)no3)CC2)cc1	225503079	VYTLBMRTKQNAKZ-UHFFFAOYSA-N	504.996	3.458	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225713236	UJAQSAZMRXUBAY-QHCPKHFHSA-N	502.681	3.248	0	40	KGAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)C1	260743197	OFYYRYBOELNKLF-LVXARBLLSA-N	567.639	3.346	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260818042	XAGIKUVHTFCWOS-GOSISDBHSA-N	505.612	3.076	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	261059217	NLZLPXFMBWIDHQ-MSOLQXFVSA-N	510.056	3.447	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1cc(Cl)ccc1Cl	408615479	ASGVEHYFUGRNAR-OAHLLOKOSA-N	500.404	3.307	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c2ccccc2OC)cc1	408629440	BGSLRIKLNUSVIY-NRFANRHFSA-N	553.637	3.447	0	40	KGAB	
CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n21	409013513	KPKIOPITDGAVPO-ASSGYOTOSA-N	582.675	3.239	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1Br)c1ccc(I)cc1	409025151	MSEKLRPKXPUVFU-UHFFFAOYSA-N	509.163	3.458	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)Nc2ccccc2C)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409378282	OMIAZCCNBLBIDM-XZOQPEGZSA-N	507.495	3.487	0	40	KGAB	
CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCc1ncn(C)n1	604405244	OLUBZOQKTDJGQS-XGGVPNMNSA-N	606.724	3.177	0	40	KGAB	biogenic
O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)NCc1cn(C[C@H]2CC(=O)N(Cc3ccccc3)C2)nn1	1889302872	BMKLBPIRYLMZQB-DHLKQENFSA-N	522.609	3.163	0	40	KGAB	
CCOc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)CC1	12525961	YOTDGZDZJATVAS-UHFFFAOYSA-N	521.599	3.018	0	40	KGAB	
Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1S(=O)(=O)N1CCOCC1	13135897	QPTGVYHGVNPVQP-IBGZPJMESA-N	506.024	3.160	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)/C(=C/c1ccc(SC(=S)N2CCOCC2)o1)NC(=O)c1ccccc1	13575025	HLKJLXQDBCWZQU-RVPSJEOCSA-N	501.630	3.055	0	40	KGAB	
Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59852044	ALQHSFDAKXDULH-UHFFFAOYSA-N	549.715	3.039	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)c(C(F)(F)F)c1	60028549	SUBDDUDPTHCGCR-UHFFFAOYSA-N	563.967	3.354	0	40	KGAB	
OC[C@@H]1O[C@H](CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)[C@H](N2CCN(c3ccc(F)cc3)CC2)[C@@H]1O	67890384	KVYSLMIPAMIAAH-IBHPWDLASA-N	541.614	3.418	0	40	KGAB	biogenic,in-vitro
CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NCC1CCC(C(=O)O)CC1	101370037	DARWWBXHWMVULB-ABQQZFPPSA-N	562.667	3.012	0	40	KGAB	
COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc2OC)cc1Cl	103002499	IEAJBESFFNYBDU-UHFFFAOYSA-N	556.018	3.066	0	40	KGAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)cc1	113516827	HAEAMJDWWLHMDS-UHFFFAOYSA-N	532.644	3.299	0	40	KGAB	
COCCN(C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCC3)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	150392018	WXOMINILAPIPIC-UHFFFAOYSA-N	644.779	3.497	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223124574	WHAVCRPSQFFYML-IBGZPJMESA-N	516.447	3.321	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224005296	BNUZZRIMKIZVLS-QHCPKHFHSA-N	549.690	3.202	0	40	KGAB	
C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224303106	PQYVWSDOEIPQFM-INIZCTEOSA-N	564.513	3.128	0	40	KGAB	
Cc1c(Cl)cccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1	224437116	OFLGBNNOTOKZEB-UHFFFAOYSA-N	608.138	3.060	0	40	KGAB	
COc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl	224440478	BAKRQNLSASESLG-UHFFFAOYSA-N	638.164	3.068	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224450047	QIWIZXQUHRXZGY-NRFANRHFSA-N	561.701	3.202	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224471612	KOCAHJVFJWPOGG-FQEVSTJZSA-N	547.674	3.160	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	224531702	QABCHSJVWDNIMI-OAQYLSRUSA-N	510.056	3.367	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	225433862	GKUPMIROKNUONT-SFTDATJTSA-N	503.665	3.226	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)c1	225936078	KAJAQSUFNOQRCR-UHFFFAOYSA-N	515.657	3.350	0	40	KGAB	
O=C(NCCc1ccccc1)[C@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2O1	226082146	UNMZTQWPKXLMIB-AJTFRIOCSA-N	551.640	3.380	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@H](COc2ccc(C(=O)Cc3csc(-c4ccccc4)n3)c(O)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	245283694	OHDNAVPGJHLVLB-GKFQJYPJSA-N	655.678	3.446	0	40	KGAB	
COc1cc(OC)c(S(=O)(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCOCC3)CC2)cc1Cl	257229010	FWFLDYHMISZBAM-UHFFFAOYSA-N	553.077	3.456	0	40	KGAB	
Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CN(Cc3cn(C)nc3C)CCO2)cc(C)c1Cl	257310325	UEQLEIZFFBJGRG-SANMLTNESA-N	505.059	3.022	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)C2)c(C)c1	260723203	XHBJAOJFLAOSIF-DEOSSOPVSA-N	547.743	3.156	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3cc(C)ccc32)cc1	260914823	BQGBXOBNHMREPZ-IQGLISFBSA-N	544.651	3.241	0	40	KGAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	408621441	RWRZLWMWJQGGRP-UHFFFAOYSA-N	541.626	3.304	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2=O)=N1	409152138	JENOGSRJLOCTAU-URFJJRPFSA-N	628.751	3.401	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OCC(=O)OC(C)C)c(OC)c3)C2=O)o1	409398542	BXTUHXRMYJPNDW-PXNMLYILSA-N	551.346	3.261	0	40	KGAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2c[nH]c3ccccc23)cc1	6601020	MCDWFIMWWUOPGU-HOYKHHGWSA-N	562.652	3.388	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2ccc(F)cc2)cc1OC	10111214	DFMKERDAWUEMPC-UHFFFAOYSA-N	507.628	3.421	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1	10330073	GTMZVQWQONLGDI-MRXNPFEDSA-N	502.058	3.472	0	40	KGAB	
CCN(C(=O)COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	32666522	FDKAWRMCPCJHBL-PKNBQFBNSA-N	517.369	3.083	0	40	KGAB	
COc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	38145942	BOFRRLYYRJWJBL-FIPFOOKPSA-N	565.623	3.101	0	40	KGAB	
CCOC(=O)CN1C(=O)[C@]2(N[C@@H](CCSC)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]32)c2ccccc21	98006111	DPUWIPNZBVVINP-FPYUFQSSSA-N	543.645	3.476	0	40	KGAB	
Cc1nn(C)cc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1	100307492	YRMFMASSYYDIHL-SSEXGKCCSA-N	618.764	3.481	0	40	KGAB	
Cc1ccc(C)c(C(=O)COC(=O)[C@@H](CCCCN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	102127410	UXLKJXVIKDYIOP-RJLRYMCYSA-N	584.669	3.182	0	40	KGAB	
CN(C)S(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1)c1ccccc1F	113515974	KYCVVEBFECANTR-UHFFFAOYSA-N	540.617	3.363	0	40	KGAB	
Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21	222770233	PLKZYOSLRWSYRB-AREMUKBSSA-N	537.638	3.171	0	40	KGAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	224055546	VZZLUHNJJDRXKP-QFIPXVFZSA-N	523.655	3.486	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224266799	HZYYNHAGKHXUMV-SFHVURJKSA-N	527.062	3.281	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225053160	LLGVQMQGWODKQR-GOSISDBHSA-N	524.481	3.201	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225359717	FIGNJKGRBZLHLN-ZWKOTPCHSA-N	540.082	3.455	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2OC)c1	226067145	JIWHWMZKYXNEMY-UHFFFAOYSA-N	552.074	3.395	0	40	KGAB	
Cc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)CC1=O	408664245	YYJHPJPXPICNNY-INIZCTEOSA-N	502.365	3.050	0	40	KGAB	
CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C(=O)N1CCCCCC1	408714574	GDJGSURTCGIWIF-UHFFFAOYSA-N	553.728	3.246	0	40	KGAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)c(OCC(=O)OC)c(OC)c3)c2=O)=N1	409029633	CAECUADPDSYMBP-BXDIUNCMSA-N	601.475	3.121	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCC(=O)Nc3cccc(F)c3)C2=O)o1	409399383	HQRZYEFTWFPIHT-ODLFYWEKSA-N	523.473	3.324	0	40	KGAB	
COCc1nnc([C@@H]2CCCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)o1	643558071	BDEABKZSNCFMFP-QHCPKHFHSA-N	539.677	3.273	0	40	KGAB	
CC(C)C[C@H]1C(=O)N(C)CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCCCN2CCCCCC2)CC(=O)N1C	643574704	KRLITSSXXCUMDW-JXFVGPSASA-N	704.913	3.009	0	40	KGAB	
CC(C)Cn1c(N)c(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C2CCCC2)c(=O)n(C)c1=O	2642265	OUULTNWZRZFSDM-UHFFFAOYSA-N	518.039	3.239	0	40	KGAB	
COc1cc2c(c(-c3c4c(cc(OC)c3OC(C)=O)CCN(C(C)=O)C4)c1OC(C)=O)CN(C(C)=O)CC2	3847345	ACRRURRRLLZYHZ-UHFFFAOYSA-N	524.570	3.031	0	40	KGAB	biogenic
CC1(C)CC(NC(=O)c2cc(C(=O)NC3CC(C)(C)NC(C)(C)C3)c(C(=O)O)cc2C(=O)O)CC(C)(C)N1	4256484	QQBNBHKOVNNBCV-UHFFFAOYSA-N	530.666	3.161	0	40	KGAB	
COc1cc([C@@H](C(=O)NCCC(C)C)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)ccc1O	6134407	CIFXQHRFCLMODP-QFIPXVFZSA-N	543.621	3.224	0	40	KGAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(=O)(=O)N(C)C)cc3)cc2)c1	9694811	RAIARPGXQXYWDX-UHFFFAOYSA-N	502.618	3.291	0	40	KGAB	
COc1ccc(CNC(=O)c2ccc(NCc3ccc(OC)cc3)c(S(=O)(=O)N3CCOCC3)c2)cc1	12534403	UGTPWGACQUOTFD-UHFFFAOYSA-N	525.627	3.267	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1	12709023	GHJPBDHCGCXRON-HXQCJVTRSA-N	522.023	3.092	0	40	KGAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)C1=O	13012680	BOEQDYVNNIZLQF-UDCNLSRBSA-N	512.632	3.149	0	40	KGAB	
CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)CCO1	70700724	MEUGPRHUNMHHIM-XYOBBVPXSA-N	643.774	3.053	0	40	KGAB	biogenic
CS(=O)(=O)c1ccc2nc(NC(=O)Cc3csc(NC(=O)c4ccc5c(c4)OCO5)n3)sc2c1	100975501	LTJZYOWHMFIDFT-UHFFFAOYSA-N	516.582	3.319	0	40	KGAB	
O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)N[C@H]1CCS(=O)(=O)C1	103063443	PLUILMQTQPTESP-AWEZNQCLSA-N	524.089	3.375	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223007312	BNIUMQJXRFBQLY-BVRKHOPBSA-N	621.756	3.022	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223206000	PYFUJOOSLWZGGH-RUZDIDTESA-N	551.665	3.266	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223646544	BEPSBLXPFATUCB-JOCHJYFZSA-N	507.628	3.322	0	40	KGAB	
O=C(NCc1cccc(CN2CCOCC2)c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1	224737093	RCXVXCLMPIHBHJ-UHFFFAOYSA-N	506.068	3.030	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225543309	JUESMUITNRKXED-VWLOTQADSA-N	533.650	3.306	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225656364	TVQLZBZFAPZRAC-SFHVURJKSA-N	510.056	3.365	0	40	KGAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC[C@@H]2CCCO2)cc1	260714585	CZGAVDBNNYCYTB-XZWHSSHBSA-N	593.746	3.392	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260774550	XRNZPEOHZONFRI-GOSISDBHSA-N	510.056	3.365	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccccc1OCC	408739649	YKAZVMVTMUEMOP-YMSBRDKKSA-N	508.596	3.214	0	40	KGAB	
O=C(NCc1ccco1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	408991196	PNXUONSEBLNQPU-LJQANCHMSA-N	510.353	3.090	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409171978	ABKLGBPDCCIZLG-ZHGFHMGHSA-N	653.201	3.393	0	40	KGAB	
CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cn3ncc4ccccc4c3=O)CCO2)C1=O	643556541	LLBIWJANRMDFNW-WJOKGBTCSA-N	546.668	3.428	0	40	KGAB	
Cc1cncnc1[C@@H]1CCCN(C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)C1	643558339	IXFOZUGTZYUWDJ-RUZDIDTESA-N	519.690	3.495	0	40	KGAB	
COCc1nnc(C2CCN(C(=O)CCc3ccc4c(c3)CN(C(C)C)CC(=O)NCCCCCO4)CC2)o1	643577352	XTFUKEFYVFKPFV-UHFFFAOYSA-N	541.693	3.444	0	40	KGAB	
O=C(CN1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)NC1CCCCC1	2037879473	YFIBTKDLVSUUKU-ITHJLQSDSA-N	550.744	3.116	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	665553	HBKLYGNPRZTFLX-FCKOQQNDSA-N	508.596	3.301	0	40	KGAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc3ncccc3c2)c1	6442247	BWPOBWIMDOHYGN-GBXCKJPGSA-N	544.637	3.364	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	16740713	BJJXQZKYVIYJPX-PRWBYUBPSA-N	516.522	3.027	0	40	KGAB	
CSc1nc(N(C[C@@H](C)O)C[C@@H](C)O)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4	20439253	YDNLICYBAKGKQJ-HUUCEWRRSA-N	533.720	3.217	0	40	KGAB	
COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)NC3CCN(Cc4ccccc4)CC3)co1)CC2	70666107	ZBKFVIGWLZBWFS-UHFFFAOYSA-N	547.652	3.375	0	40	KGAB	biogenic
C[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1F	100294710	KPOGINVNTWVCRZ-OUQHYPROSA-N	531.606	3.112	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](c2ccc(C)o2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1	100324805	NUPLMMMYBBLWBV-NRFANRHFSA-N	539.639	3.496	0	40	KGAB	
COCCNC(=O)[C@@H](c1ccccc1F)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccc(C)cc1C	100410306	YYHLLMLFVYXLNF-AREMUKBSSA-N	545.608	3.397	0	40	KGAB	
COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)N[C@@H]3CCS(=O)(=O)C3)CCCC4)no2)cc1OC	101429695	MLPABBIUTIMNQS-OAHLLOKOSA-N	545.639	3.468	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4)c4ccccc4O3)cc2)n1	215968677	FWFGVUYZTFRMQY-DEOSSOPVSA-N	565.633	3.181	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	222831289	HZUSAEZMJWIOQR-FQEVSTJZSA-N	525.627	3.062	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223295151	ZIQQBOWFUVVACU-QCENPCRXSA-N	607.729	3.152	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223975511	AVCYZIOAQBMPFJ-QHCPKHFHSA-N	547.674	3.304	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223981610	YENUXRCBAQOVBC-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)ccc2C)cc1	224226421	SGNQCXNAHXHCPO-UHFFFAOYSA-N	531.656	3.163	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224372994	YIQHLUVSUMQZCZ-HXUWFJFHSA-N	575.444	3.140	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224542914	OTFDNAPVXFGJDU-QHCPKHFHSA-N	519.639	3.467	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2ccc(C)cc2)cc1OC	224550736	YDHBQBYRLUVHOD-UHFFFAOYSA-N	553.681	3.356	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225531795	GXZZCEFTIIABMH-SANMLTNESA-N	523.655	3.156	0	40	KGAB	
Cc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@@H](C(=O)NC3CCCC3)c3cccnc3)[C@H]4C2=O)c1	245227469	OCFGDGFSLXAJPT-MOHFTYJVSA-N	501.583	3.328	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	260777234	YWZFEBQZMOYTJU-GOSISDBHSA-N	538.066	3.209	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260779501	KKMDQYMKUNEDMA-MRXNPFEDSA-N	511.591	3.071	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260896351	MVKAQWMIOFFXNQ-OAQYLSRUSA-N	503.665	3.349	0	40	KGAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc(C(=O)OC)c1	408582568	DHUIJLXUGAUUBZ-UHFFFAOYSA-N	512.540	3.387	0	40	KGAB	
COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc(C(=O)OC)c1	408584796	VDVKULFUUVQDQG-UHFFFAOYSA-N	502.589	3.224	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C(=O)O)ccc3Cl)c(=O)n2[C@H]1c1ccc(OC)cc1	408867297	KICVGKJMUMENNP-JCAJYURWSA-N	527.986	3.180	0	40	KGAB	
Cc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1C	409026914	GCKKOWUFXXJIPW-DEOSSOPVSA-N	513.641	3.006	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409092594	XGABIPIQZWDADD-PRWBYUBPSA-N	529.412	3.275	0	40	KGAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cccc(OCCN(C)C)c2)Cc2ccccc21	643555315	ZGGSOYLEZYNFGH-UHFFFAOYSA-N	510.679	3.363	0	40	KGAB	
CN1CCC[C@H](CNC(=O)Cc2ccc3c(c2)CN(Cc2ccccc2)CC(=O)NCCCCCO3)C1	643572988	LCHKZFKJAGIMTD-AREMUKBSSA-N	506.691	3.368	0	40	KGAB	
Nc1c(C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3nc2n1-c1ccc(S(N)(=O)=O)cc1	2253544	DOOODOFZNXJKIH-UHFFFAOYSA-N	506.975	3.387	0	40	KGAB	
COC(=O)[C@](NC(=O)Nc1ccc([C@](O)(C(=O)OC)C(F)(F)F)cc1)(Oc1ccccc1)C(F)(F)F	4208043	NETNGUSNIYFLOC-OALUTQOASA-N	524.370	3.242	0	40	KGAB	
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)Nc2ccc(C)cc2)[C@@]3(C)CO)C1	4236722	CFNQSQWVQAALGO-UDVWVZSCSA-N	529.678	3.225	0	40	KGAB	biogenic,in-vitro
Cc1cn([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O	5223999	BJGXIHNHRIWKHA-AMBDWCSGSA-N	570.554	3.051	0	40	KGAB	
COc1ccc(OC)c([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCCO3)c1	6924639	YZGQRSWTUXEWPP-XMMPIXPASA-N	581.651	3.060	0	40	KGAB	
C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	8790809	AFDGMGIAWGQKNZ-REWPJTCUSA-N	523.630	3.272	0	40	KGAB	biogenic
COc1ccc([C@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)N2CCOCC2)cc1	12521317	BREOXUBVDDTQFJ-VWLOTQADSA-N	513.591	3.438	0	40	KGAB	
Cc1ccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(=O)(=O)c2ccccc2)cc1	13649256	SXCNXCMOBCANEG-UHFFFAOYSA-N	527.668	3.032	0	40	KGAB	
COc1cc([C@H](CC(=O)N2CCN(C)CC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)ccc1OCC(N)=O	97972006	OOFQUJAYOMEITK-NRFANRHFSA-N	587.629	3.040	0	40	KGAB	biogenic
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(N4CCN(C)CC4)o3)c2=O)=N1	100306116	GTZRNRGODSMGES-MSMNXAATSA-N	545.690	3.280	0	40	KGAB	
COc1ccc(C=O)cc1Cn1c(=O)n(CCC(=O)NCCc2ccc(Cl)cc2)c(=O)c2sccc21	101320164	XCWOQZSWUHRCOZ-UHFFFAOYSA-N	526.014	3.497	0	40	KGAB	
CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)NC(=O)N[C@H]1c1ccco1	102220341	XVLZDTGUWIYWHR-MYILAFDMSA-N	557.625	3.272	0	40	KGAB	
COc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)ccc1OCc1c(C)noc1C	103057195	UEASNRHEGCMTJB-UHFFFAOYSA-N	594.042	3.349	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	222784148	MYOAOEDZHJBYCR-HXUWFJFHSA-N	525.627	3.062	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223049289	JUPVXCGVLLHPJT-SFHVURJKSA-N	524.481	3.385	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223754752	BPKNTLCCNJFBSC-SANMLTNESA-N	553.681	3.246	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2ccc(Br)cc2)cc1	224206153	AERPKKJXIXTKLN-UHFFFAOYSA-N	610.552	3.398	0	40	KGAB	
Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)ccc2C)c1	224219574	OSUNOHKKANDRST-UHFFFAOYSA-N	545.683	3.472	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224294481	SKTXYBIOZKWINI-FQEVSTJZSA-N	501.983	3.328	0	40	KGAB	
O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224436365	QLBWYVPSDQHJNX-UHFFFAOYSA-N	627.663	3.117	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224939357	USKRTDFUCSUISX-FQEVSTJZSA-N	561.701	3.345	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225153109	TXQIQEDFYZESGT-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225339429	FNHJRCZPPKQNTN-HSZRJFAPSA-N	527.643	3.096	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H]1CC(C)(C)Oc2ccc(C)cc21	225773867	IZTCMFXTLQJNOY-JOCHJYFZSA-N	502.633	3.376	0	40	KGAB	
CCOc1ccc(N(CCCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1	260749065	BSGOPSLTVJUAQO-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
COc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260751313	BOWFOUUMBFMMPR-OAQYLSRUSA-N	515.676	3.370	0	40	KGAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1	408653087	HVKSFRYXYOGUNI-AWEZNQCLSA-N	508.756	3.086	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@@H]3C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)c(=O)n2[C@H]1c1ccccc1OC(C)C	408831185	QDDKCHBDXBHRGO-GAJMHNHASA-N	639.155	3.255	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(I)cc4)c(=O)n32)cc1OCC	408942259	XBXOEDIXMJJXCK-ZAAFRKLLSA-N	590.439	3.420	0	40	KGAB	
CCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br	409094327	DCSSCGZQINHAKH-WOJGMQOQSA-N	516.348	3.231	0	40	KGAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1	409184308	WABQGIQVQUZOLI-UHFFFAOYSA-N	521.592	3.348	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN3CCOCC3)cc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643585149	RAGKNKSGKWEZIP-LQJZCPKCSA-N	669.823	3.072	0	40	KGAB	
CCCNC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCCCCOc2ccccc2C(=O)N1	1615161947	YWCOMXLIZQFEJK-AWCRTANDSA-N	635.806	3.029	0	40	KGAB	
COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	919385	WAJHOTRRQDDYQX-UHFFFAOYSA-N	510.524	3.070	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)NC(=O)Cc2ccccc2)c(C)c1	1087620	VUHWPPUSUQQZCY-QHCPKHFHSA-N	505.596	3.403	0	40	KGAB	
Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1Br	3305760	OLNNQWPGUSFGCB-RUDMXATFSA-N	524.462	3.305	0	40	KGAB	
CC(=O)Oc1cc(OC(C)=O)c2c(C)c(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c(=O)oc2c1	8991880	KGTYJGXUXCTVRW-UHFFFAOYSA-N	512.946	3.497	0	40	KGAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(OC)cc1	10127271	GPXCHESIFORIHV-NTUHNPAUSA-N	511.604	3.384	0	40	KGAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1	12476933	AEJJXRLWVBXRSB-NRFANRHFSA-N	509.632	3.440	0	40	KGAB	
CCn1cc([C@H]2[C@@H](C(=O)Nc3ccccc3OC)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2OC)cn1	13960855	WYVAHOJFAYTTHL-HQQJGFCBSA-N	520.586	3.237	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc2c(c1)OCCO2	14397175	PZAKECNGHALNIX-UHFFFAOYSA-N	523.611	3.225	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)ccc2Cl)C[C@@H](C)O1	16043603	RVKPSTBESXCSSF-ZNMIVQPWSA-N	524.979	3.051	0	40	KGAB	
Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)cc12	19940902	PSFUAPCAKFHRSN-BKMJKUGQSA-N	517.609	3.361	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	20107817	UVTYRUVJKOENSN-GOTSBHOMSA-N	513.660	3.209	0	40	KGAB	
Cc1nccc(NS(=O)(=O)c2ccc(NC(=O)[C@]3(C)CC3(Br)Br)cc2)n1	20427150	WOKBMIFHQIUSND-HNNXBMFYSA-N	504.204	3.420	0	40	KGAB	
CCN(CC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1cc(Cl)ccc1Cl	39986046	HCCZHWBYABNRFM-UHFFFAOYSA-N	505.376	3.447	0	40	KGAB	
C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)O	70455534	BPJPBLZKOVIJQD-BFXKIKDPSA-N	532.674	3.102	0	40	KGAB	
CN1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2nnc(SCC(=O)NC[C@@H]4CCCO4)n32)C1	97954549	XHQGYAKOJCPBLS-INIZCTEOSA-N	545.090	3.124	0	40	KGAB	
CCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21	100877600	JWHHYOKTLQAOBU-RFBIWTDZSA-N	509.609	3.245	0	40	KGAB	
CCCCN(C)C(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(CC(=O)N[C@@H](C)CC)c2=O)cc1	102524365	UZAHZFNHXQZHMM-IBGZPJMESA-N	538.645	3.016	0	40	KGAB	
C[C@H]1CCc2c(sc3nc(SCC(=O)N(C)[C@H]4CCS(=O)(=O)C4)n(-c4ccccc4F)c(=O)c23)C1	103134874	JGKPTIPNDSVVMI-GJZGRUSLSA-N	535.688	3.449	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O	216375413	AROMRJBLUYIYIT-UHFFFAOYSA-N	517.629	3.038	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222475158	ZLLXHTJINSJQQU-JOCHJYFZSA-N	519.664	3.110	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	222688015	QPKZUQDCABHEOU-IBGZPJMESA-N	519.664	3.110	0	40	KGAB	
CCOCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222952925	NGKQISHJYFISSI-QHCPKHFHSA-N	559.729	3.372	0	40	KGAB	
O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc4c(c3)N(S(=O)(=O)c3ccc(Cl)cc3)CC4)cc2o1	223027292	DYJMGTBKDPIOGR-UHFFFAOYSA-N	505.961	3.327	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCCOC)cc1	223163328	CIELPFPKXTUNEO-MUUNZHRXSA-N	569.699	3.459	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223217251	DOJVVBSDPAOYLA-GOSISDBHSA-N	504.411	3.452	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223440505	SQVCQLTZMWVBCY-OAQYLSRUSA-N	540.480	3.086	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224756893	JJGBHTPDVPDCPL-NRFANRHFSA-N	507.628	3.180	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225214605	VYBOLTVFWVATKW-KRWDZBQOSA-N	562.486	3.460	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	225416851	YQBMHSUNFBZUJB-LJQANCHMSA-N	513.591	3.193	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225720180	JZVRPECAIGOCLG-KRWDZBQOSA-N	568.490	3.133	0	40	KGAB	
CCCCCn1c(COc2ccccc2C)nnc1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	248256007	KSTCYVLCPQMALH-OFGRGEMESA-N	620.725	3.104	0	40	KGAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c2ccccc2O1	260737034	JQDOUEPXQPJMRW-NVQXNPDNSA-N	519.623	3.198	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260858445	AEVCALDQKVBXNQ-GOSISDBHSA-N	554.507	3.413	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260890775	LNNMYWKOCHPRAK-OAQYLSRUSA-N	503.665	3.349	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260999996	RPJJXODSWAFFFQ-PMACEKPBSA-N	519.664	3.110	0	40	KGAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(O)c(OCC)c3)c2=O)=N[C@@H]1c1ccc(O)c(OCC)c1	408731985	RKPHBVBDHYUMHA-RWTNITNYSA-N	524.595	3.116	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408823934	FXQFXWMLTVEGJN-WPUHHHFCSA-N	550.633	3.057	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	408978696	AOLQYJCCLMTFEK-AZUOUTSGSA-N	570.623	3.408	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1cc(Br)ccc1OC	409162557	FWOCXXGBTVXTQY-ZKEKZPBLSA-N	679.593	3.383	0	40	KGAB	
C[C@H](CC[C@@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	2061000425	LLZGAVAIPZROOJ-NFVHTFPLSA-N	638.883	3.296	0	40	KGAB	
COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)C2CCCC2)cc1	918922	JGJVUVNCJBEJAO-UHFFFAOYSA-N	500.573	3.465	0	40	KGAB	
CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)c(NC4=N[C@@H]5CS(=O)(=O)C[C@@H]5S4)c3)CC2)cc1	2959345	NZJDUQVWMXODFI-YADHBBJMSA-N	533.075	3.185	0	40	KGAB	
CCOP(=O)(OCC)/C(=C(\NC(=O)c1ccccc1)C(=O)N[C@H]1CCS(=O)(=O)C1)c1ccccc1	4017716	APSMKSRYPVXQMA-RZRVEKSFSA-N	520.544	3.355	0	40	KGAB	
CC(C)C[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1)C(=O)O	8918319	XMYMZDKWHHSENA-GOTSBHOMSA-N	528.650	3.458	0	40	KGAB	biogenic
O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	13163335	HWXZQQYIJAZCEB-UHFFFAOYSA-N	524.593	3.327	0	40	KGAB	
O=C(CNc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)Nc1ccc2c(c1)OCCO2	16035619	GVDYYZIAYCGRHT-UHFFFAOYSA-N	515.510	3.234	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(NS(C)(=O)=O)cc1Cl	20495090	AURIICKFCQDSAR-UHFFFAOYSA-N	502.014	3.147	0	40	KGAB	
COCCNC(=O)c1ccc(Cn2c(SCC(=O)NC3CCCCC3)nc3ccccc3c2=O)cc1	33058688	DWFUFBPOKQGRCK-UHFFFAOYSA-N	508.644	3.362	0	40	KGAB	
COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c1OC	38145732	CMSARTWVCMBUKC-RNWIMVQKSA-N	586.649	3.477	0	40	KGAB	
O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(Cl)cc2)CC1)Nc1cc(Cl)cc(Cl)c1	59781060	LGVZFAWSRXETDG-OAQYLSRUSA-N	538.863	3.125	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(C)c(Cl)c1	59838043	HFSCBMYVVXMHHU-UHFFFAOYSA-N	622.165	3.498	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)cc1	59852130	QGKCIMQAYUMHHZ-UHFFFAOYSA-N	564.085	3.037	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2OC)cc1	97980616	GRGASKBDKGNEMI-LHHJGKSTSA-N	587.676	3.177	0	40	KGAB	
Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4F)CC3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O	101341437	CNCPCUYBXJFGCG-UHFFFAOYSA-N	531.419	3.250	0	40	KGAB	
O=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1cc2[nH]c(=O)[nH]c2cc1Br	102908383	PEEWTECTFLSVBM-UHFFFAOYSA-N	545.371	3.215	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)ccc2N2CCCCC2)cc1	103050205	BYDHALZDBGGBBG-OVWYZSLCSA-N	564.664	3.232	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223441335	ODMKTKKGYPQQRO-HXUWFJFHSA-N	519.664	3.112	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224683567	LHUGFVWLCQANHL-IBGZPJMESA-N	519.639	3.385	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	224789885	FPTYXALCXGOXKG-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225020912	UDAAYFLVRXSQSX-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	225415478	KMQPOPRUAQFXTG-IBGZPJMESA-N	543.617	3.202	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225712360	VVNQBTGCYBBPML-JOCHJYFZSA-N	517.648	3.294	0	40	KGAB	
O=c1sc2cc(S(=O)(=O)NCc3ccccc3CN3CCOCC3)ccc2n1Cc1ccccc1	225752168	CWPFSBDGGWYFDE-UHFFFAOYSA-N	509.653	3.422	0	40	KGAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2O1	226082097	OMWDQLISFJCOSX-RLWLMLJZSA-N	537.613	3.337	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260959740	LALLJIHFNBYFCO-OFNKIYASSA-N	533.691	3.234	0	40	KGAB	
Cc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)S(C)(=O)=O)cc1	408694145	CRWBYGUZJRUNRH-UHFFFAOYSA-N	508.647	3.437	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408837850	OWRCQVWKHIJPBC-LTVGTUHNSA-N	591.425	3.297	0	40	KGAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)N5CCOCC5)c(OC)c4)c(=O)n32)c1	409161469	XSEIBTNIZJKAHH-DTDQMKFYSA-N	654.745	3.129	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccccc1	409193774	MIHLOZWBTAPGDL-JBCNATCCSA-N	552.450	3.298	0	40	KGAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409390295	UHTSWSUFYNBBIX-SBXHHDGASA-N	545.617	3.044	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OC)c(OCCCN3CCCCCC3=O)c2)C[C@@](O)(COc2ccc(F)c(F)c2)C1	585279971	IFLDLUMVFHWEPY-YTTGMZPUSA-N	619.706	3.246	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(OC)cc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643913153	HVWXYNQJDCRDKX-VMPREFPWSA-N	600.716	3.249	0	40	KGAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C)cc3Br)cc2)nc(OC)n1	673706	IXIRLJJESOBRQK-UHFFFAOYSA-N	537.392	3.383	0	40	KGAB	
O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1nnc(SCc2ccc(F)cc2)s1	2658640	OWBBAEWJXOGPFY-UHFFFAOYSA-N	510.594	3.048	0	40	KGAB	
CCN(CC)CCCNC(=S)N(CCCN1CCOCC1)Cc1cc2c(C)cc(C)cc2[nH]c1=O	6193055	CCNWGRPCSRDELG-UHFFFAOYSA-N	501.741	3.276	0	40	KGAB	
COC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1	6198741	ZTWPZLPNLLIVCY-UHFFFAOYSA-N	506.536	3.435	0	40	KGAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccco1	9193796	WXSLFSYYJYCONH-AJTFRIOCSA-N	501.587	3.441	0	40	KGAB	
COc1cc(NC(C)=O)c(CNC(=O)CSc2ccccn2)cc1CNC(=O)CSc1ccccn1	15108667	SNOCCRZTHSWRLT-UHFFFAOYSA-N	525.656	3.261	0	40	KGAB	
Cc1cc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2cc1C	19940836	MXEWEBIIURBZMK-RPLLCQBOSA-N	513.646	3.218	0	40	KGAB	
COc1ccc([C@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	20005773	USIAJNFXDRXRCX-PGRDOPGGSA-N	528.627	3.488	0	40	KGAB	
O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccco3)cc21)Nc1ccc(F)cc1	20153314	ZZULWDRPFHDSFX-UHFFFAOYSA-N	512.497	3.453	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)cc1	22247725	XBJWBIRYARFUFW-VWLOTQADSA-N	511.619	3.463	0	40	KGAB	
Cn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2Cc2cccc(Cl)c2)n(C)c1=O	57010909	WCDBGQIBKSOVMP-UHFFFAOYSA-N	513.429	3.111	0	40	KGAB	
C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCN(S(=O)(=O)c5cccc(F)c5)CC4)c23)C1	103006367	MJPPTPQNPNMTOT-SFHVURJKSA-N	545.706	3.298	0	40	KGAB	
Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2C)c1	107839562	IPSSOOQEWOQROE-UHFFFAOYSA-N	529.640	3.377	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223046521	NERYJIXTOPUDQU-ZWKOTPCHSA-N	540.082	3.455	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223054295	JVWHSLARJPGMSV-GOSISDBHSA-N	524.481	3.385	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1	223420971	DCKBWHBBNWSEPT-UHFFFAOYSA-N	509.628	3.489	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223440299	VOBRMSCUVJDULT-VWLOTQADSA-N	585.654	3.354	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc2c(c1)OCCO2	224056234	PIOZIBOMUWOIJT-UHFFFAOYSA-N	527.565	3.372	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	224692142	BQIJNIHGCWUDHR-SFHVURJKSA-N	533.622	3.187	0	40	KGAB	
CC[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224747600	OIBIGIIBNCLIQZ-JOCHJYFZSA-N	510.056	3.042	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	225187399	NMXGRVDGVVKADL-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225672859	ZLVMXHFWLLPMCD-GOSISDBHSA-N	520.051	3.454	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)c2)cc1	226054229	HRYVLXCDHSXKCW-UHFFFAOYSA-N	587.720	3.327	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2)cc1	226075467	OGHSXKUSIGBDKY-UHFFFAOYSA-N	585.748	3.420	0	40	KGAB	
CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)C2(C(=O)OC3(CCCC3)OC2=O)[C@@H]2c3ccccc3C=NN12	229681612	ACCXFIARLJRVLD-VABKMULXSA-N	504.539	3.472	0	40	KGAB	
CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@](CCSC)(C(=O)OC)N[C@H]3c2ccc(OC)cc2OC)cc1	245229761	FHLHEYADKGFOLS-GIRPNKPCSA-N	528.627	3.218	0	40	KGAB	
CN1CCN(C(=O)CC2(COc3ccccc3)CCN(S(=O)(=O)c3cc4c(cc3Cl)OCCO4)CC2)CC1	257282715	OUYHWRNBRDAQEP-UHFFFAOYSA-N	564.104	3.125	0	40	KGAB	
CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CN(Cc3cnn(C4CCCC4)c3)CCO2)CC1	257323076	WIRDCESDKNNAIZ-HHHXNRCGSA-N	516.086	3.466	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260873156	BFJZRAKMZNUJOV-UGKGYDQZSA-N	519.664	3.192	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(F)cc1	408590612	KABDXUHPZWZLDK-UHFFFAOYSA-N	555.628	3.411	0	40	KGAB	
COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)c1	408657910	PXBVZEWOIHEMPR-CQSZACIVSA-N	568.808	3.103	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)cc2)cc1	408702205	LKDBDZBLKHHKKG-UHFFFAOYSA-N	529.640	3.377	0	40	KGAB	
COCCNC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1	409001805	KRABSYIHJMNJRH-KRWDZBQOSA-N	624.213	3.202	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409033249	OJIWQNWDNSWHLN-QDNAUZDWSA-N	587.050	3.108	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3OC)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409093513	AITCBYGEUYSLJE-XXMKCSCWSA-N	581.691	3.147	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Br)c1OCC(=O)OC	409103735	BQJQUNPSKUGFQS-VCHYOVAHSA-N	546.374	3.239	0	40	KGAB	
COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC	409170854	XMSDURFCYWLRAY-KPSZGOFPSA-N	579.381	3.413	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)ccc1OCC(=O)N1CCOCC1	409273088	POMHIQQTAFCOSV-UCQKPKSFSA-N	539.610	3.225	0	40	KGAB	
CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C	1903858777	RAQNTCRNSXYLAH-YBQIJPGDSA-N	638.883	3.296	0	40	KGAB	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(=O)OCC)C3)cc1	4177844	SBSXLPQOZGEDOG-UHFFFAOYSA-N	536.676	3.425	0	40	KGAB	
O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)N1CCN(c2cccc(Cl)c2)CC1	4766546	RYSNHWDXASEURV-UHFFFAOYSA-N	505.800	3.235	0	40	KGAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCC(C)C)c1ccc(O)cc1	6134543	XPGBRAOSBIHLCL-NRFANRHFSA-N	511.604	3.089	0	40	KGAB	
COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2)cc1OC	11852721	YTCXQZSSWJIECX-UHFFFAOYSA-N	506.631	3.204	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O	12620879	AVPZJJYVZWIDRS-XMMPIXPASA-N	519.023	3.229	0	40	KGAB	
CC[C@H](C)n1c(SCC(=O)N2CCCCCC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	13145546	OEDPINUAPJMWMP-IBGZPJMESA-N	521.709	3.432	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(C)C)C(=O)O	15959506	MCXFLSYAJJLCEY-GETZDKOCSA-N	530.625	3.394	0	40	KGAB	biogenic
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4F)CC3)cc2c1	19940728	XUPBNAJNPGOGJE-QFQXNSOFSA-N	517.609	3.307	0	40	KGAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O	20104956	MYNMMBOXMCOJAK-OAQYLSRUSA-N	517.633	3.078	0	40	KGAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1	57589570	CPSXXPPLMUZSKV-RUZDIDTESA-N	500.603	3.490	0	40	KGAB	
CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)c(=O)[nH]c1=O	97982435	BLUIRYNOIIKXHV-UHFFFAOYSA-N	543.429	3.277	0	40	KGAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@H](C)n4nc(C(F)(F)F)c(Cl)c4C)[C@H]3SC2)s1	100991019	ZTQOKUYLKZQROV-RBNDEXQUSA-N	583.039	3.116	0	40	KGAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@H](C)n4nc(C(F)(F)F)c(Cl)c4C)[C@@H]3SC2)s1	102102699	ZTQOKUYLKZQROV-FGJULOEWSA-N	583.039	3.116	0	40	KGAB	
CCn1nc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c2ccccc2c1=O	103137438	OKGMSHCDRDPXSL-UHFFFAOYSA-N	533.006	3.040	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224223080	ZJWDMMSGPBPJFB-HSZRJFAPSA-N	529.659	3.356	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccc(F)cc2)cc1	224298181	GVQXJVDRTHDRCA-UHFFFAOYSA-N	591.683	3.009	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224462069	LZRHUFXFDDANJU-HXUWFJFHSA-N	558.484	3.474	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224607446	IDHFCOGGWRIYDH-OAQYLSRUSA-N	524.481	3.201	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225492623	PBSMFBRLFWRDCL-QGZVFWFLSA-N	510.454	3.013	0	40	KGAB	
CN(CC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1)C(=O)OC(C)(C)C	257298051	RJXWLTMZKKFIPT-AREMUKBSSA-N	524.058	3.443	0	40	KGAB	
Cc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260875495	GGWIWGJXDFAEJY-OAQYLSRUSA-N	531.675	3.459	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OCC	408738611	MLQDKDYPENMSQX-DLBLZJNESA-N	508.596	3.214	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C\c3ccc(C(=O)O)cc3)c2=O)=N1	408841526	KZHMRFRKFLBELR-RNHBDSLOSA-N	506.580	3.285	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccc(F)cc1	409024051	SMRMHUGAZXEAFI-CMYPOMNDSA-N	575.412	3.163	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1I	409036244	BDCYJIPKUGOLPZ-FWEPQSEOSA-N	764.591	3.295	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409086167	GCMGCAHVSINZII-XSZPGNIMSA-N	521.639	3.129	0	40	KGAB	
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]3[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@]34C)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O	1534691130	ZVLOGFWPCWANJM-NBMMPZFHSA-N	769.026	3.415	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2)cc1	4522094	LZQVRPUSUMRRKR-HNNXBMFYSA-N	582.056	3.371	0	40	KGAB	
NC(=O)c1ccc(=O)n([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c1	4897095	HSXPWENRVOVCKB-DXLYGPJMSA-N	582.565	3.153	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccco2)cc1	6973513	JJJPYNDTCRSVNO-LXFBAYGMSA-N	590.637	3.024	0	40	KGAB	
O=C1C(=O)N(CC(=O)N(Cc2cccnc2)C2(C(=O)Nc3ccc4c(c3)OCO4)CCCC2)c2ccccc21	8695865	BYBVZHDETPPYGD-UHFFFAOYSA-N	526.549	3.320	0	40	KGAB	
CCOC(=O)C1=C(CSc2nnc(-c3cccc(Cl)c3)n2N)NC(=O)N[C@@H]1c1ccc(OC)cc1	12925728	NZGDQQOBBCUTHY-LJQANCHMSA-N	514.995	3.284	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1	13064509	QATVTTUJDHFTSA-NRFANRHFSA-N	512.611	3.381	0	40	KGAB	
O=S(=O)(c1ccc2oc(=S)n(CN3CCN(C/C=C/c4ccccc4)CC3)c2c1)N1CCOCC1	22940030	JBRUHCBFQTUUAU-QPJJXVBHSA-N	514.673	3.273	0	40	KGAB	
COC(=N)NS(=O)(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O	29475220	RLTZEQVISVLQGM-UHFFFAOYSA-N	573.839	3.294	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1OC	100276376	YNOYEQUHMQSMMX-WNCULLNHSA-N	566.634	3.304	0	40	KGAB	
CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21	103052345	JOHJCRJIJAOHMA-UHFFFAOYSA-N	606.082	3.078	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	222451921	IGZSGARMNDWLIF-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223105336	XIBWVGUUZGCWTJ-RTBURBONSA-N	507.628	3.241	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224147448	BCMKWMGPIRCSBJ-QHCPKHFHSA-N	511.644	3.478	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224263833	YUIDTWYERTZELO-QHCPKHFHSA-N	531.675	3.256	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)Oc3ccc(C)cc32)cc1	224325058	HLFVQKAUBFSKHI-NDEPHWFRSA-N	599.731	3.239	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)NCc1cccc(CN2CCCCC2)c1)c1ccc2c(c1)OCCO2	224693394	PVVLFINJESUYOH-UHFFFAOYSA-N	501.649	3.306	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	224828650	RQRILVGQGCRRNJ-IBGZPJMESA-N	519.639	3.467	0	40	KGAB	
CN1CCN(S(=O)(=O)Cc2ccc(C(=O)Nc3nnc(SCc4ccccc4)s3)cc2)CC1	224868201	HZNJVBBAOKOXIZ-UHFFFAOYSA-N	503.675	3.160	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225188920	XOUWGVIDEWPHRR-LJQANCHMSA-N	535.638	3.434	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	225505750	LNUHKBNFPQNEFZ-VWLOTQADSA-N	523.655	3.237	0	40	KGAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCCSc1ncn[nH]1	226013904	NSGOOOJRBOOIAS-UHFFFAOYSA-N	500.433	3.211	0	40	KGAB	
CCCCCn1c(COc2cccc(C)c2)nnc1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O	248253451	JWCGRMXRLGISSZ-IDQMCBRQSA-N	620.725	3.104	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260724201	IGJRPDWGXBEBKP-GOSISDBHSA-N	524.481	3.465	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	260782078	KMJJILZWPFRDOI-HXUWFJFHSA-N	529.659	3.356	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	260858674	AUFHTQLYLPTCFI-GOSISDBHSA-N	510.056	3.304	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C	408554189	ZYTUZBUIRWEOBF-UHFFFAOYSA-N	565.692	3.310	0	40	KGAB	
CCOC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1I	409108862	YJPAFSYAZKKTKK-LICLKQGHSA-N	524.286	3.465	0	40	KGAB	
O=S1(=O)CC[C@@H](N(CCNS(=O)(=O)c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1	575422295	BBLLRDNUTQRZDU-GFCCVEGCSA-N	596.363	3.457	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(F)cc3)C2)cc1OCCCn1ccnc1C	585273041	QKPPIUNAGLFUKT-GDLZYMKVSA-N	540.636	3.283	0	40	KGAB	
O=C(Nc1cccc2ccccc12)O[C@@H]1CO[C@@H]2[C@@H](NS(=O)(=O)c3cccc4cccnc34)CO[C@H]12	4235439	GBTFMUZXBBDYRU-ZNDGRNAPSA-N	505.552	3.450	0	40	KGAB	biogenic,in-vitro
COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCN(c3ccc(O)cc3)CC2)cc1	6281920	ABDNSQVXAVPKQV-MUUNZHRXSA-N	537.624	3.497	0	40	KGAB	
Cn1cnnc1SCC(=O)Nc1ccc(-c2nc3ccc(NC(=O)CSc4nncn4C)cc3s2)c(O)c1	8426460	FUOVFOBDDBNSNZ-UHFFFAOYSA-N	567.682	3.388	0	40	KGAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H]1O	8614707	UKCBMOADKGIZCV-ZYWWQZICSA-N	509.566	3.036	0	40	KGAB	
O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCCCN1CCN(c2ccccc2F)CC1	20644441	QJTOOLAMYJGTAS-UHFFFAOYSA-N	527.622	3.036	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1	59930032	LXLZEIDFOFLVCL-HSZRJFAPSA-N	542.610	3.417	0	40	KGAB	
COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc(C(=O)OC)c1	60028814	FRFCXYHJORLPBC-UHFFFAOYSA-N	553.431	3.203	0	40	KGAB	
CC(=O)N[C@H]1[C@H](Sc2nnc(COc3ccc(C)cc3)n2C2CCCC2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	70712214	DAXZWJMEKUNRCD-LZEBPPIWSA-N	618.709	3.029	0	40	KGAB	biogenic
COc1ccc(O[C@@H]2O[C@H](COC(=O)c3ccc(C)cc3)[C@H](O)[C@H](O)[C@H]2OC(=O)c2ccc(C)cc2)cc1	72099444	KGTSZMZIXWBXKC-MXCNSHPNSA-N	522.550	3.220	0	40	KGAB	in-vitro
COc1cc(OC)cc(C(=O)NN2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)c1	97995824	GJEHMYVOPSHEGU-HSZRJFAPSA-N	536.516	3.363	0	40	KGAB	
Cc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2ncn(CCc3ccccc3)c(=O)c12	101424314	IDPPUPRAWWWPSA-UHFFFAOYSA-N	538.651	3.282	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	113633621	LHXUUNLPERCHIM-UHFFFAOYSA-N	548.086	3.377	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222871237	ZKSSJYCLLJYAMW-NDEPHWFRSA-N	566.724	3.311	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H]1CC(C)(C)Oc2cc(C)ccc21	222940810	HWVBVIYEBNYAET-QFIPXVFZSA-N	502.633	3.376	0	40	KGAB	
COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@@H](Cc2ccccc2)C(=O)NCCCO)cc1	223246645	ROMKVXXDOVOWAH-SANMLTNESA-N	520.626	3.394	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223793075	VDIVIHHDUULRIJ-CQSZACIVSA-N	504.411	3.452	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223803714	INMUXZXBRWXMCG-FQEVSTJZSA-N	531.675	3.254	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224023825	BSFJLCSFKPKTJQ-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	224888036	FYVNQQSVGJKXIP-DEOSSOPVSA-N	503.665	3.349	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	225035401	LKBZXBHCAIRMGM-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	225190735	PHEGMKHLQOHXMA-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	225199947	GQCHLMIXXNCNOM-NRFANRHFSA-N	509.628	3.195	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225701985	QHMXYWNIROSLBH-SFHVURJKSA-N	554.507	3.413	0	40	KGAB	
CCN(CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1cc(C)ccc1OC	226055663	JLHUJVSNOAVALR-VWLOTQADSA-N	537.638	3.125	0	40	KGAB	
CC(C)NC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(Cl)c(F)c4)C[C@H]3C(=O)NC[C@H]1O2	253407587	WPRUBVZLGICIJJ-UAXWJAQVSA-N	616.134	3.328	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)cc(OC)cc3OC)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408934681	CSUQLKQHDQEPSC-VVOOWDFBSA-N	545.013	3.096	0	40	KGAB	
COc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409003991	NIJSTRYSPKNSBI-UHFFFAOYSA-N	539.654	3.252	0	40	KGAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	409266428	WRTUZZDAZRTZIL-UHFFFAOYSA-N	541.626	3.222	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)cc1	409407939	BCACXQIUAIGCPU-UHFFFAOYSA-N	547.611	3.020	0	40	KGAB	
CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)c2ccc(Cl)c(Cl)c2)CCCCOC[C@@H](O)[C@H]1O	643551569	TVOWWFMZIBKQMC-GDKQOWJMSA-N	533.493	3.246	0	40	KGAB	
COCC(=O)N1CCCN(C)CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCCO3)Cc2ccccc21	643555047	RLBIZSODXIZEMY-UHFFFAOYSA-N	516.038	3.388	0	40	KGAB	
O=C(c1ccc(Cl)cc1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578600	ZGNKVZXYERSDBA-LOSJGSFVSA-N	530.065	3.299	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCc2ccccc2)NC(=O)c2ccccc2OCCCCCCN(C)C1=O	1615152919	AFCUQUKQKXTQQV-UIOOFZCWSA-N	550.700	3.434	0	40	KGAB	
CCOC(=O)c1cn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)nc1N	5124483	XPOGVBWLJMTJRZ-NLFSJDMNSA-N	627.606	3.208	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n2[C@H]1c1ccccc1	6225994	SHNNYWNRBOJZDQ-OBXYEHHASA-N	529.412	3.275	0	40	KGAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(OC)c(OC)c2)cc1	6973534	VKOOZMNQLLUSEX-XMMPIXPASA-N	567.668	3.293	0	40	KGAB	
COc1ccc2[nH]cc(CCNC(=O)Cc3c(C)c4ccc(OC(C)=O)c(OC(C)=O)c4oc3=O)c2c1	8879623	FVQRKANOYSQKLF-UHFFFAOYSA-N	506.511	3.343	0	40	KGAB	biogenic
C[C@H](NC(=O)COC(=O)CNC(=O)c1ccccc1I)C12CC3CC(CC(C3)C1)C2	12541928	UJZJRAAGXRKNGH-NSDYXAQKSA-N	524.399	3.285	0	40	KGAB	
COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n12	35677901	JUFYXIYZGZEJSM-DKWQRRFYSA-N	512.587	3.438	0	40	KGAB	
Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1	59607487	ZCHQJOLQZUVGHV-GDLZYMKVSA-N	553.707	3.366	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccc(F)cc2)cc1OC	59852545	FFIUCOCFGPMLJR-UHFFFAOYSA-N	601.638	3.268	0	40	KGAB	
Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3ncc(=O)[nH]c3=O)[C@@H](OC(=O)c3ccc(C)cc3)[C@H]2OC(=O)c2ccc(C)cc2)cc1	70664649	ZRSOSQMNRACOLI-CPKBAGSISA-N	599.596	3.062	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COc2cc(C(=O)OC)cc(C(=O)OC)c2)sc(C(=O)N(CC)CC)c1C	96021611	IKCJVWYMKCZSQO-UHFFFAOYSA-N	534.587	3.306	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(C(=O)O)c3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	100303839	BVCBLOBGYLDDCF-WALVNQSHSA-N	586.622	3.357	0	40	KGAB	
COc1cc(C(=O)Nc2nnc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)s2)cc(OC)c1OC	100467317	ZGJDXXGJEOSPNH-UHFFFAOYSA-N	547.634	3.396	0	40	KGAB	
O=C(COC(=O)[C@@H](CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1	101149944	RELZCPLXVHKVGF-FFJBSYMNSA-N	591.060	3.219	0	40	KGAB	
COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br	214278547	ZKHJNAYBSHCIMB-MDWZMJQESA-N	520.199	3.115	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223078415	KVUVSRDJISKKGF-OAQYLSRUSA-N	531.675	3.256	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223893615	VEBKVMVSHJHUAG-OAHLLOKOSA-N	546.473	3.330	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224242729	CLIPXDXDRDXVKF-NRFANRHFSA-N	510.056	3.367	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224608847	HETPLZDVFBEDFC-HXUWFJFHSA-N	510.056	3.101	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225250568	BTNRKFUDEKRWBY-LJQANCHMSA-N	553.523	3.396	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225650779	LKGUMLCKKLZPAG-XMSQKQJNSA-N	537.654	3.331	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225657604	CSGVIPRFDKIAET-AUSIDOKSSA-N	549.665	3.475	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260873280	BHQGEEMCBJQINY-ROUUACIJSA-N	540.082	3.455	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)ccc1OCc1ccc(I)cc1	408594643	UOQWXRLTFGVNES-CXUHLZMHSA-N	522.295	3.246	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC	409106881	PAVWLKAWWXCPFF-CCLVUABDSA-N	637.755	3.461	0	40	KGAB	
CN(C)c1nccnc1[C@H]1CCCN(C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)C1	643558937	WKLMQDLGGKKGTB-VWLOTQADSA-N	548.732	3.252	0	40	KGAB	
Cc1ccc(C(=O)N2CCC3(CCCCOCCCNC(=O)[C@H](C)NC3=O)CC2)cc1N1CCCCC1	643564131	MKYQODWZVCFMDZ-QHCPKHFHSA-N	512.695	3.419	0	40	KGAB	
CN1CCCCCCCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NCCCN2CCOCC2)CC1=O	643578251	IWLOULJAJRWMHI-SANMLTNESA-N	544.737	3.375	0	40	KGAB	
Cc1ccc2cc1NC(=O)N1CCN(CC1)C(=O)Nc1cc(ccc1C)NC(=O)N1CCN(CC1)C(=O)N2	4778056	SPIDIJIQHOJHHG-UHFFFAOYSA-N	520.594	3.380	0	40	KGAB	
CCOc1ccc(OCC)c(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)c1	6600684	BFRPMFLXUPOOOK-UHFFFAOYSA-N	561.686	3.031	0	40	KGAB	
CCOc1ccc([C@H](C)NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1	20105635	YSURZGVUWGPJOH-AWEZNQCLSA-N	502.374	3.333	0	40	KGAB	
CCCCn1c(N)c(N(CCC(C)C)C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c(=O)[nH]c1=O	24766483	ZZCVTOLLZAZFQU-UHFFFAOYSA-N	517.586	3.412	0	40	KGAB	
COc1ccc(N(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	33356928	KSJKHNJEQMBFBV-YIXXDRMTSA-N	581.622	3.049	0	40	KGAB	
CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	34760706	NGEXSIIELGDOSF-IBGZPJMESA-N	504.012	3.463	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](CCC(N)=O)N[C@]12C(=O)Nc1ccc(Br)cc12	35877551	DBGKIPZODUEKPQ-IEROGBPDSA-N	521.799	3.141	0	40	KGAB	biogenic
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccncc3NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)cc2)C[C@@H](C)O1	97985238	NBBYESGCZCUTMK-MESAYYPLSA-N	671.798	3.182	0	40	KGAB	
CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@H](c4nc(O)c5nnn(Cc6ccc(F)cc6)c5n4)C3)cc2)CC1	100447236	PORJTPIJUKIKBK-NRFANRHFSA-N	629.740	3.103	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)ccc2OC)cc1	102994179	XHPRFWCFEVPSER-WOJBJXKFSA-N	515.588	3.008	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222417821	OUWHLCNZDLEGNG-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223981338	ZZBDTXLBXCQRPY-HSZRJFAPSA-N	529.659	3.344	0	40	KGAB	
CN1CCN(S(=O)(=O)c2cc(C(=O)NCc3cccc(CN4CCCCC4)c3)ccc2Cl)CC1	224688430	UFSKSBRXPLMJIU-UHFFFAOYSA-N	505.084	3.192	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225242635	AEEOFORZRHXDHH-QFIPXVFZSA-N	509.072	3.286	0	40	KGAB	
COc1cccc(-c2noc(CN(C)C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1	225556626	XSHKLGCQGIMLJX-QGZVFWFLSA-N	504.996	3.458	0	40	KGAB	
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(F)cc3)c3sc(=O)[nH]c3S[C@H]12	248260588	WBCREZAIJXHMHW-FQXXIRCGSA-N	502.589	3.158	0	40	KGAB	
Cc1noc(C)c1CN1CCN2C(=O)c3ccc(-c4ccccc4)cc3OCC[C@@H]3CC[C@H](O)[C@@H](CNC(=O)[C@@H]2C1)O3	253395715	CGTSHQQODDLXNA-CGQUYWBPSA-N	574.678	3.092	0	40	KGAB	
C[C@@H]1C[C@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@@H]1[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	253534175	BTPYUWOBZFGKAI-ZFKXRDJZSA-N	620.824	3.121	0	40	KGAB	biogenic,in-vitro
COc1ccc(N(CCCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260713721	DXDCTNPWJIMPTL-OAQYLSRUSA-N	503.665	3.492	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260959708	KYDZXQLXWXIGFS-ROUUACIJSA-N	540.082	3.455	0	40	KGAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	408616279	FTIAYSJZCYXJFU-UHFFFAOYSA-N	511.600	3.296	0	40	KGAB	
O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCCCN1CCOCC1	408623440	QSYFAHHMZFBXDI-UHFFFAOYSA-N	514.475	3.065	0	40	KGAB	
CCOC(=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	408686655	NJCOOFDKIWCYPN-ZKZIVCHGSA-N	502.523	3.360	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	408923549	FXTXWQMFXDTEGA-VVOOWDFBSA-N	650.491	3.437	0	40	KGAB	
COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)O)c(Br)c4)c(=O)n32)c1	409021694	UAZXTFQKOWEPGA-XFOXHJFNSA-N	601.475	3.421	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409120011	SEAHZMKUPDMLDY-OKAHBUAWSA-N	565.607	3.295	0	40	KGAB	
CCOc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)cc1	409377503	HOGXQPXJFVVGMU-NSOVKSMOSA-N	653.593	3.427	0	40	KGAB	
C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)c(N)n5)cc4)cc3)cc2)nc1N	1714227	WMCSASKZQZUMPB-UHFFFAOYSA-P	562.638	3.282	0	40	KGAB	
COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NCc4ccco4)C(=O)N23)cc1	2967895	HFLUVESPGJEHCM-OAQYLSRUSA-N	517.567	3.325	0	40	KGAB	
C[C@H](OC(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cc(NS(=O)(=O)c2ccc(F)cc2)c1)C(=O)NC1CC1	6093260	VYTHUCYRWYFHQH-HNNXBMFYSA-N	579.603	3.390	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1	9578354	IIGMVTMYCIFUAU-UHFFFAOYSA-N	504.572	3.004	0	40	KGAB	
CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2cccc(Cl)c2)CC1	12521959	NCOOSESNNLYQDH-UHFFFAOYSA-N	507.056	3.284	0	40	KGAB	
Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)o2)c1	12714943	PCZIRLCVBIEHSB-DYESRHJHSA-N	511.604	3.026	0	40	KGAB	
COc1ccc(N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)S(C)(=O)=O)c(OC)c1	20237110	UOAOKQNUOYZXJW-UHFFFAOYSA-N	523.655	3.404	0	40	KGAB	
CCOc1ccc([C@@H]2NC(=O)NC(CS(=O)(=O)c3ccc(Br)cc3)=C2C(=O)OC)cc1	20849075	OCDDPDPEPLUUKM-IBGZPJMESA-N	509.378	3.103	0	40	KGAB	
O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1	38145494	CXKDPEIDELMYIG-UHFFFAOYSA-N	599.779	3.414	0	40	KGAB	
O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1	56945582	LCHUDMHVPFINHM-RUZDIDTESA-N	503.578	3.238	0	40	KGAB	aggregator
CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)N1CCC[C@H]1C(=O)O	70701281	CFUNPOBDQKNWHN-IGRGDXOOSA-N	528.609	3.244	0	40	KGAB	biogenic
COC(=O)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1	100337365	TXXYVIICAHZBMC-VAVYLYDRSA-N	584.633	3.246	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224658285	VSYAFFPSSZMDNH-KRWDZBQOSA-N	536.050	3.311	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225384934	ZOJNCGBEPQXDTB-XMMPIXPASA-N	503.665	3.430	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225400942	KKNIQGAFERTBSK-DEOSSOPVSA-N	519.664	3.194	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225572532	XTRSFEODMAQKTB-ZJSXRUAMSA-N	502.681	3.330	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225600090	HUXVKRGRNJAFEI-JXFKEZNVSA-N	506.024	3.207	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260733952	LDUWQLPPHWEOPC-HXUWFJFHSA-N	519.664	3.192	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260868284	DDZBLSWZPFDHIQ-SFTDATJTSA-N	531.675	3.336	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260902251	OQJIMQPDRZLZFN-GOSISDBHSA-N	510.056	3.304	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261022686	WEWVGYYQPJNJLM-RTWAWAEBSA-N	561.701	3.345	0	40	KGAB	
COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cccc1OC	408532314	NYIQXTBYOPBOEE-OVCLIPMQSA-N	510.446	3.339	0	40	KGAB	
NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1	408554450	SAYLVSHCOXVSMI-UHFFFAOYSA-N	504.362	3.366	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1	408588123	CLCFYEXFMLCTNA-IBGZPJMESA-N	528.439	3.169	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)ccc1OCC(=O)OC	409153494	IDQMYSIAELBSGD-UDWIEESQSA-N	500.529	3.321	0	40	KGAB	
COc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)cc1	409162459	FEBUHGLUKQDLPA-LJQANCHMSA-N	517.538	3.111	0	40	KGAB	
O=C(O)c1ccc(CN2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(-c5ccccc5)ccc4C(=O)N3)CC[C@@H]2O)cc1	514287429	BIRYGRGXVUSDLP-NZFNEECCSA-N	599.684	3.232	0	40	KGAB	
Cc1ccc(Cl)c(OCC2(O)CCN(Cc3ccc(OCCCN4CC(=O)NC4=O)cc3)CC2)c1	585272466	JAICLTPFEFPSLL-UHFFFAOYSA-N	502.011	3.375	0	40	KGAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)NC(C)(C)C(=O)N[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)cc1OC	643568239	SPMYESGYMUHGFT-IAPPQJPRSA-N	644.769	3.346	0	40	KGAB	
COc1ccc(CCNC(=S)N(CCN2CCOCC2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1OC	878511	OGOFBTNHDYKOSY-UHFFFAOYSA-N	538.714	3.414	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccccc4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1	1380883	FTBHQZYJJZPFRR-HPDOELOVSA-N	501.583	3.488	0	40	KGAB	
COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@@H](O)c4ccccc4)CC(=O)N32)cc1	2092617	QJIPBLDBFJECMF-BXTSTYNKSA-N	509.562	3.373	0	40	KGAB	biogenic
CC(=O)O[C@@H](c1nc2ccccc2n1C(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)c1nc2ccccc2n1C(C)=O	4878523	WMOINSZSIDPKFM-KMKVIZFGSA-N	606.588	3.478	0	40	KGAB	
CCOC(=O)c1sc(NC(=O)Cn2c(-n3nc(C)cc3C)nc(C)c(CC)c2=O)c(C(=O)OCC)c1C	8768916	HLPGJKDQSZDWSR-UHFFFAOYSA-N	529.619	3.279	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc(OC(C)=O)c4)c(=O)n32)cc1	9066225	ISKOHGRYYXFEPN-IGSWSUAKSA-N	506.580	3.121	0	40	KGAB	
COc1ccc(CCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	9851578	ZVVJHSRZBCGGIY-UHFFFAOYSA-N	500.548	3.160	0	40	KGAB	
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN=C1SCc1ccc(Br)cc1	11757699	OJIKWOSGNCLVAL-UHFFFAOYSA-N	524.462	3.215	0	40	KGAB	
O=C(Cc1ccccc1)Nc1ccccc1C(=O)OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	13137977	YYNKNMRERBJLCX-HSZRJFAPSA-N	520.607	3.241	0	40	KGAB	
Cc1cc(C)c2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1	19940974	LFLXKYFZWFCBCO-RXFWQSSRSA-N	517.609	3.361	0	40	KGAB	
Cc1ccc(CN(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1	20030898	QOCSYTQSUWSRSI-UHFFFAOYSA-N	529.684	3.075	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1	20080451	IMFNOLSUHHGEJP-JYFHCDHNSA-N	521.666	3.132	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	22835479	NVNAIJREYDDYOT-MLJBDGAYSA-N	511.559	3.059	0	40	KGAB	
CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C[C@@H]2CCCO2)cc1)c1nc2cc3c(cc2s1)OCO3	38144554	PHOHRVZMPFGSSA-SFHVURJKSA-N	546.671	3.033	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1ccc(Cl)c(Cl)c1	59838088	QHFYLMJLTLJTJM-UHFFFAOYSA-N	548.514	3.246	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)S(C)(=O)=O)cc1OC	59883622	HBOILCFYWHXVCS-UHFFFAOYSA-N	533.628	3.218	0	40	KGAB	
CCCCN(C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	72136922	PAALJBCKUAHAKE-UHFFFAOYSA-N	540.086	3.050	0	40	KGAB	
O=C(CN1C(=O)N/C(=C\c2cc(Br)c(I)o2)C1=O)Nc1ccccc1F	97960206	COICVQHFDPPTKN-SDQBBNPISA-N	534.079	3.317	0	40	KGAB	
O=C(COC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	101231058	DLLWHYPYPMNOST-HESPGTCTSA-N	524.477	3.479	0	40	KGAB	
CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Sc1nnc(COc2ccc(C)cc2)n1C1CCCC1	101575261	DAXZWJMEKUNRCD-HKFGFSCZSA-N	618.709	3.029	0	40	KGAB	
O=S(=O)(c1ccccc1)n1c(I)cc2c(I)ccnc21	108339571	INMFQYPMJNYUMJ-UHFFFAOYSA-N	510.094	3.483	0	40	KGAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(N2CCOCC2)cc1	224992039	KWAWMNYVGCYJFZ-UHFFFAOYSA-N	527.574	3.268	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225633152	OQBOVEXWTRUQSD-DEOSSOPVSA-N	572.083	3.263	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1	225687830	FECSOFDIIQEQSP-NRFANRHFSA-N	520.671	3.245	0	40	KGAB	
CC1(C)O[C@@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)C2CC2)O1	256967685	TZBDXWBBMOEVPI-DJGMDNLYSA-N	520.569	3.328	0	40	KGAB	
COc1cc(OC)c(S(=O)(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCN(C)CC3)C2)cc1Cl	257258855	KVUHYCIYHAIOII-HHHXNRCGSA-N	566.120	3.371	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	260776151	JGQRKRXDNHDJFG-QGZVFWFLSA-N	505.612	3.126	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C\c3ccc(OCC(=O)OCC)cc3)c2=O)=N1	408919812	CSNOGUBUZUMEEX-ZDZYTSRMSA-N	578.643	3.249	0	40	KGAB	
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)cc1OC	409043038	ZBPOILXBUJTZGE-FWEPQSEOSA-N	747.617	3.462	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C(=O)O)cc4)c(=O)n32)cc1	409050733	ZCRFPCNFOQAXFX-XOYGFPHKSA-N	506.580	3.284	0	40	KGAB	
O=C(Nc1ccc(Br)cc1F)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	409337088	WPOBWAYWEMBLBJ-QFIPXVFZSA-N	582.473	3.291	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3OCC(=O)Nc3ccc(C)cc3)C2=O)o1	409401345	XEKXRYMVPDWYLL-DEDYPNTBSA-N	519.510	3.494	0	40	KGAB	
Cc1nc([C@H]2CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)C2)no1	643558429	LDWJKNNFHCFZBD-QHCPKHFHSA-N	509.651	3.088	0	40	KGAB	
CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)CNCc2cccc(OC[C@H]3CCCO3)c2)CCCCOC[C@@H](O)[C@H]1O	643586627	BCQFKJVPKGFRQB-QNTJFCAHSA-N	687.850	3.406	0	40	KGAB	
C[C@H](OC(=O)[C@H](C)Oc1ccc(-c2coc3cc(O[C@@H](C)C(=O)O[C@@H](C)C(=O)O)ccc3c2=O)cc1)C(=O)O	725405702	VGRONVPGXLFTKW-VGWMRTNUSA-N	542.493	3.027	0	40	KGAB	
CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)C(=O)OCC(=O)Nc2ccc(OCC)cc2)C3=O)cc1	6166172	JCEZCCSUECDKAT-IBGZPJMESA-N	617.611	3.446	0	40	KGAB	
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1	6239920	HRXMNLOQPITQNG-UHFFFAOYSA-N	522.535	3.385	0	40	KGAB	
Cc1c(CCC(=O)NCCC(=O)N2CCC(C(=O)O)CC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4	9129163	AUQHQEVBBHZWKE-UHFFFAOYSA-N	508.571	3.489	0	40	KGAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)C1=O	12903192	FWVJPCNVFIQQCI-AREMUKBSSA-N	528.631	3.056	0	40	KGAB	
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3cccc(Cl)c3)CC2)c(OC)c1	13085380	UCQQZDCDCSZYAX-JOCHJYFZSA-N	502.999	3.217	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc2c(c1)OCO2	14398030	XXERQYKIRBOCJU-UHFFFAOYSA-N	509.584	3.183	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1	20080455	IMFNOLSUHHGEJP-OZXSUGGESA-N	521.666	3.132	0	40	KGAB	
O=C(O)C[C@@H]1CCN(C(=O)COc2ccccc2)C[C@@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1	20463346	URIAAELPLSHGMJ-VXKWHMMOSA-N	520.630	3.375	0	40	KGAB	biogenic,in-vitro
O=C(OCc1ccccc1)N1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1	22050408	CBGJKTZVYOTBQN-QFIPXVFZSA-N	508.922	3.275	0	40	KGAB	in-vitro
CC(=O)c1ccc(NC(=O)CSc2nnc3n(C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n23)cc1	32986349	RXOWNNYVOWKYKC-UHFFFAOYSA-N	518.599	3.187	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(N2CCCC2=O)c(C)c1	38754235	IHOPPVUIZSXXSF-UHFFFAOYSA-N	507.634	3.106	0	40	KGAB	
COc1ccc(NC(=O)C2CCN(Cc3ccccc3Cl)CC2)cc1S(=O)(=O)N1CCOCC1	39757802	JZFFNTJMAIBPFR-UHFFFAOYSA-N	508.040	3.220	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1	44904997	BLRAWGJEMMJYQL-UHFFFAOYSA-N	514.629	3.063	0	40	KGAB	
CC(C)[C@H](N)C(=O)N[C@H](Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1	59682478	JJZMZBZVLFGIEU-BPHNFWMXSA-N	524.687	3.442	0	40	KGAB	
CC[C@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(CC(=O)Nc4ccccc4)c(=O)n3c2c1	64581259	YGUNMDXGBKUNAJ-SFHVURJKSA-N	504.591	3.024	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	98037272	NOYCDLBCWHANEB-MGSPXPDISA-N	506.580	3.041	0	40	KGAB	
COc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc(OC)c1OC	100334984	DGXLOWGFEYPGKY-LGGPFLRQSA-N	603.632	3.256	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4)[C@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)cc1	100431271	VYFQTOUUTWNJNX-JUUAMAGCSA-N	517.626	3.332	0	40	KGAB	
Cc1ccc(CSCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	103550446	MOKISORSCGOMHB-AREMUKBSSA-N	573.762	3.108	0	40	KGAB	
O=C(COC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1)NC(=O)NC12CC3CC(CC(C3)C1)C2	104258276	UZZOAYCTKNKZCA-DBZFMOGVSA-N	557.694	3.202	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222505557	HOHZQMPAQNIWHU-AWEZNQCLSA-N	516.845	3.032	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222723582	SWKPCIUPOXSHHN-ZDUSSCGKSA-N	506.839	3.431	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	222802161	PPLQAYZRXDXGHL-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c2ccccc2O1	222862092	YBDRHZGXKOSHCW-VWLOTQADSA-N	508.596	3.107	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223048842	DSFMTOOZPUKVOD-KRWDZBQOSA-N	510.454	3.077	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](Cc2ccccc2)C(=O)NCc2ccncc2)cc1	223223734	YSTWXQNEVUMERE-XIFFEERXSA-N	658.777	3.446	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223269868	YKEJMUGGGIDOLM-NRFANRHFSA-N	520.671	3.389	0	40	KGAB	
COc1ccc(CCNC(=O)[C@@H](c2ccccc2)N(Cc2ccccc2)C(=O)CN(C)S(C)(=O)=O)cc1	223331074	NGTLDEQRSXBLQE-HHHXNRCGSA-N	523.655	3.015	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223441246	ZUJCVUVPCYXVON-SFHVURJKSA-N	540.082	3.457	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223878348	BLTNHHLVWCHYOI-SFHVURJKSA-N	505.612	3.076	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(I)cc1)c1ccc2c(c1)OCCO2	224381508	AGCOHIDQTAANMN-UHFFFAOYSA-N	516.357	3.247	0	40	KGAB	
Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O	224381570	XRKKTPGABPKKPU-IBGZPJMESA-N	558.122	3.173	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224573738	MVYYCIMEZWQBSU-OAQYLSRUSA-N	587.480	3.009	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224656537	QEQRJDFZKRDOJV-FQEVSTJZSA-N	501.649	3.327	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224772390	GSYCFYPJONDJDL-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224987469	DOGVGTPFDKFCIE-NRFANRHFSA-N	545.702	3.379	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225117007	BJDKHYZKNFDOMX-VQTJNVASSA-N	506.644	3.079	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225469787	ATMPXTVRDAXQGT-SIKLNZKXSA-N	519.664	3.192	0	40	KGAB	
Cn1c(=O)n(C)c2cc(CCC(=O)NC[C@@]3(c4ccccc4)CC[C@H](O)[C@@H](N4CCCC4)CC3)ccc21	257246957	IWSJXXMZNASURG-XXJPWZBZSA-N	504.675	3.263	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	260792227	NRWSEOSEOXVXQV-HXUWFJFHSA-N	529.659	3.356	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	408623345	SPDBBVRBAVHQJW-UHFFFAOYSA-N	572.636	3.380	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409094687	GCLXONDQLMSYGS-QNJILJPISA-N	578.628	3.075	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3ccccc3C(=O)OC)cc2c1	885196	XMYRGQCWKCJZMV-UHFFFAOYSA-N	524.643	3.245	0	40	KGAB	
COC(=O)c1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2cc(OC)ccc2[nH]c1=O	885213	XNEFAEJYMSGEJO-UHFFFAOYSA-N	524.643	3.245	0	40	KGAB	
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)cc2)s1	2026542	VTWROZIAUPVUKI-UHFFFAOYSA-N	523.662	3.184	0	40	KGAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5ccc(F)cc5)o4)[C@H]3SC2)s1	2797940	YXVNTTWFDYCVSB-LAUBAEHRSA-N	562.626	3.302	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(Cc1cccc(OC)c1)C(=O)c1snc(C(N)=O)c1N	6462260	KQPQYJUCZBMVOG-FQEVSTJZSA-N	513.620	3.423	0	40	KGAB	
COc1cccc(N2C(=O)[C@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1	8972139	BFDGTYNIQISKPM-XHHBKWMTSA-N	510.525	3.483	0	40	KGAB	
O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1ccc(Br)cc1Br	12565516	XLAIAIDJMRZNKY-LJQANCHMSA-N	509.154	3.380	0	40	KGAB	
CCCCCCOc1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1	16028217	SAIBZJRVPYUMMD-FMTGGWRCSA-N	524.563	3.108	0	40	KGAB	
CC1=NN(c2ccccc2)C(=O)[C@@]1(C)NS(=O)(=O)c1ccc2oc3cc(-n4cnnn4)ccc3c2c1	20436312	IFNCGAPLNJDIPK-DEOSSOPVSA-N	501.528	3.021	0	40	KGAB	
CC(C)CN(C(=O)Cn1c(C(F)(F)F)nc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	32957807	JUQZZRHSWBNRLX-UHFFFAOYSA-N	514.508	3.225	0	40	KGAB	
O=S(=O)(NCCSCSc1nnc(SCCNS(=O)(=O)c2ccccc2)s1)c1ccccc1	33354641	GYOZWLFOFMLBTM-UHFFFAOYSA-N	562.811	3.370	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CC[C@@H](CC(=O)O)[C@@H](CC3=NCCc4cc(OC)c(OC)cc43)C2)cc1	49590436	PZJFEADLRIDWKK-HKUYNNGSSA-N	516.616	3.249	0	40	KGAB	biogenic,in-vitro
COc1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1	70687610	OPKXAVVTUYKPCH-MHZLTWQESA-N	591.709	3.284	0	40	KGAB	biogenic
CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)CCO1	70700285	ZXPONUVYXCVYFQ-ZUMREBGHSA-N	643.774	3.486	0	40	KGAB	biogenic
CC(=O)OC[C@@H]1O[C@@H](OC(=O)Cc2ccccc2)[C@@H](NC(=O)c2ccc(OCc3ccccc3)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	101573534	IGGWFPXBYOKOBE-LLMNMBLRSA-N	633.650	3.301	0	40	KGAB	
COc1ccc(-n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nnc2-c2ccccc2OC)cc1	102988093	VUOCZHKIVCOYIQ-UHFFFAOYSA-N	525.612	3.330	0	40	KGAB	
CCn1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1	103134339	CVGWENWYYRUEEX-UHFFFAOYSA-N	554.742	3.186	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223956489	RTRZIMMBVAAMJQ-OAHLLOKOSA-N	533.453	3.299	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223971700	HLFMFUFCUYNBLV-NRFANRHFSA-N	569.680	3.461	0	40	KGAB	
O=c1sc2cc(S(=O)(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2n1Cc1ccccc1	224351131	HLSPCHGQFYNSGM-UHFFFAOYSA-N	573.718	3.253	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225219675	DIHQUHNPTNQWKL-IBGZPJMESA-N	553.523	3.396	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225451437	BHFOLRLYBOXLIU-AWEZNQCLSA-N	516.845	3.032	0	40	KGAB	
CCOc1ccc(-c2noc(CN(C)C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n2)cc1	225542781	XSCZHIXNYLPEGO-GOSISDBHSA-N	502.568	3.334	0	40	KGAB	
COc1c(CN2CCO[C@](COc3cc(C)c(Cl)c(C)c3)(CC(=O)N3CCC(O)CC3)C2)c(C)nn1C	257255712	KIOLERTVQZUEKB-HHHXNRCGSA-N	535.085	3.031	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3cccc(CN4CCOCC4)c3)Oc3ccc(Cl)cc32)cc1	260892618	ANZYUZHGLBIOET-HHHXNRCGSA-N	572.083	3.454	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)CC1	408557666	OBZWFBWLPLTWON-UHFFFAOYSA-N	516.403	3.474	0	40	KGAB	
CC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408684601	PFRAVVNZWKBUMJ-XQOSCOKLSA-N	508.530	3.263	0	40	KGAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCc1cccnc1	409179120	PWPBOLYOKDGAIU-UHFFFAOYSA-N	507.353	3.198	0	40	KGAB	
Cc1c[nH]nc1C1CCN(C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)CC1	643558328	IMJNKFOTGGHXPU-UHFFFAOYSA-N	507.679	3.428	0	40	KGAB	
COc1ccc(OC)c(NC(=O)CN2CC[C@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)c1	2037879208	FMHVSRPREAOXFN-BUAQGSAMSA-N	604.748	3.323	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	624082	FKLGSTKJUCSIED-VVOOWDFBSA-N	585.432	3.021	0	40	KGAB	
COC(=O)c1cc(-c2ccc(Cl)cc2)nn1C(=S)c1cccc(S(=O)(=O)N2CCOCC2)c1	3338856	BRDLYWOUYWLJJY-UHFFFAOYSA-N	506.005	3.235	0	40	KGAB	
COc1cc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(F)c5)n4)CO[C@H]23)cc(OC)c1	5399934	XRYDYIVIAXSDMS-MYDTUXCISA-N	511.579	3.233	0	40	KGAB	biogenic,in-vitro
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N(C)C)n2)c(S[C@@H](C(=O)O)c2ccccc2)cc1Cl	5729363	DIEODVBPTSOULE-MRXNPFEDSA-N	509.013	3.200	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	7059545	KOYXYYILDXRILK-JOCHJYFZSA-N	525.606	3.414	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C[C@@H]4CCCO4)c3C)c(=O)n2[C@@H]1c1cccc(OC)c1OC	8452832	QCBFVGHLKIMOLI-NAKOXYSUSA-N	565.692	3.413	0	40	KGAB	
CC1(C)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N2CCCC2)C1=O	14360544	KKFOUSTXEHQOEO-UHFFFAOYSA-N	520.011	3.010	0	40	KGAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)cc1	19856825	VYXNEGQUPAVEST-SFHVURJKSA-N	509.650	3.053	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1	20765616	VQJVBXSXALRYQK-NRFANRHFSA-N	523.449	3.140	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)[C@@H](CC)c3nnnn3C3CCCC3)cc2c1	22928484	AKKVFVLKHDYIMN-VWLOTQADSA-N	509.655	3.314	0	40	KGAB	
CC(C)[C@H](NC(=O)c1cnccc1C(=O)Nc1ccc2c(c1)OCO2)C(=O)Nc1ccc2c(c1)OCO2	30822659	IPDVNMWZNOJQNR-QHCPKHFHSA-N	504.499	3.184	0	40	KGAB	
CCn1ncc(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@@H]2C(=O)Nc2ccccc2C)c1C	35677888	BPOUFZVDYHXYGV-BCKIGOOKSA-N	513.623	3.158	0	40	KGAB	
O=C(N[C@H](Cc1cnc[nH]1)C(=O)O)c1ccc(N2C(=O)/C(=C/c3ccccn3)N=C2c2ccccc2)cc1	36692413	BDUAGYXIBDZPOU-JXCKLXDISA-N	506.522	3.065	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5F)sc4n3)CC2)c(C)c1	41077472	FXNVCYJVQYUOEM-UHFFFAOYSA-N	513.620	3.080	0	40	KGAB	
COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC	59966093	BWIBHZVDZOQCRN-IBGZPJMESA-N	546.667	3.488	0	40	KGAB	
Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)o1	100284011	MTMZTKRJPOPCOP-QFIPXVFZSA-N	533.566	3.159	0	40	KGAB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1C(c1ccncc1)[C@@H]1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	100314693	LECRLFIWEHVROT-IHWFROFDSA-N	566.357	3.270	0	40	KGAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cccc(F)c4n3CC)cc2)CC1	100823752	OLUVYBPQQNFAJK-LVWGJNHUSA-N	520.608	3.066	0	40	KGAB	
O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1	102895578	FDBDZNOLHLOGMK-UHFFFAOYSA-N	581.651	3.427	0	40	KGAB	
COc1ccc([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)cc1OC	169702495	MGJGEPWBAAEUCU-XMAGIDTNSA-N	558.678	3.426	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222482676	NZVNRJIWGRXOAJ-VWLOTQADSA-N	561.079	3.478	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223795007	WSSPUYMHZMRBMY-KRWDZBQOSA-N	526.055	3.067	0	40	KGAB	
Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)S(C)(=O)=O)c1	224488501	VTOMCLHQCSXILW-UHFFFAOYSA-N	601.747	3.099	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224633868	DTAXGEPEVWRVPT-XMMPIXPASA-N	532.682	3.347	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)NCc1cccc(CN2CCOCC2)c1)c1cccc(C(F)(F)F)c1	224748703	JFRHQTIOGDSGSW-UHFFFAOYSA-N	513.582	3.400	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225170320	UGHFCYMKPZZIBC-LJQANCHMSA-N	536.645	3.444	0	40	KGAB	
CCOc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1	260863145	WLYFKFHEOSJTIO-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	260938888	IKSUCLFCFJGEBI-VQTJNVASSA-N	519.664	3.192	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	408621841	PHGOSWDNXJOKSH-OAQYLSRUSA-N	613.689	3.464	0	40	KGAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n21	408946263	IJFCZJFPHSKQJD-XQJRBFNUSA-N	528.428	3.353	0	40	KGAB	
COc1cc(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1OC	409018819	VRCOQPHPWBNLSS-CXUHLZMHSA-N	521.311	3.148	0	40	KGAB	
Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)Cn3ccc4ccccc43)CCO2)ccc1Cl	585285627	LVGMOQCVGCPDFE-LJAQVGFWSA-N	539.076	3.444	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCCC2)c2ccco2)cc1	901814	GFAFRNHOKCLMIY-MHZLTWQESA-N	564.668	3.498	0	40	KGAB	
O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)c1ccc(I)cc1	5496571	JWYVRTYEULJQBP-AWEZNQCLSA-N	521.092	3.322	0	40	KGAB	
CC(C)(C)NC(=O)CN(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1C(F)(F)F	6074357	UBFMHGBVMSQHFO-PGUFJCEWSA-N	515.529	3.480	0	40	KGAB	
COc1ccc(Br)c(C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)c1	8594421	SMHJTSVBNMTVGL-UHFFFAOYSA-N	501.381	3.251	0	40	KGAB	
O=C(O[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1)c1cccnc1Cl	12659908	NEQUCJICLSTUOI-NRFANRHFSA-N	515.975	3.293	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CCOc1ccc(C(C)(C)C)cc1	13004355	GIOROIRYTYEZSU-UHFFFAOYSA-N	518.632	3.264	0	40	KGAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)C1=O	13012681	BOEQDYVNNIZLQF-LJKQEARRSA-N	512.632	3.149	0	40	KGAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(Cc2ccccc2)CC1	20081122	UDLRTFDCKRJSRU-RUZDIDTESA-N	515.618	3.296	0	40	KGAB	
CCCOc1ccc(C(=O)CCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1	32910517	WGWGEABQHGPZHL-UHFFFAOYSA-N	530.643	3.131	0	40	KGAB	
COc1cc([C@H](C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)[C@@H]2COc3ccccc3O2)cc(OC)c1OC	38141508	DJHJBSJEMNMGQL-URLMMPGGSA-N	597.709	3.203	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](OC(=O)Cc2ccccc2)[C@H](NC(=O)c2ccc(OCc3ccccc3)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	79204492	IGGWFPXBYOKOBE-PGPQXSQJSA-N	633.650	3.301	0	40	KGAB	biogenic
O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	97980215	BSAIRZKOWYGSKB-UQQQWYQISA-N	595.678	3.198	0	40	KGAB	
COc1ccc(OC)c(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)Nc2ccc(F)cc2)c1	97985156	AXAVLLDKAXOWRF-UHFFFAOYSA-N	628.708	3.335	0	40	KGAB	
O=C(CSc1cnn[nH]1)Nc1ccc(-c2nc3ccc(NC(=O)CSc4cnn[nH]4)cc3s2)c(O)c1	98042673	YDRXPSSARJFIJK-UHFFFAOYSA-N	539.628	3.367	0	40	KGAB	
CSCC[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O	100776821	YWTJKDAHNKCVMH-MBDNFAEBSA-N	535.707	3.368	0	40	KGAB	
COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1	102931234	ONLSXFUISAFPHQ-RUZDIDTESA-N	583.688	3.241	0	40	KGAB	
COCCN(C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	103028461	ZMYVYLHYTYXTNS-UHFFFAOYSA-N	536.592	3.313	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1	150480539	RSJWFYOVPCSSKQ-UHFFFAOYSA-N	651.163	3.016	0	40	KGAB	
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	215990092	NSQYJMGSPBYVMM-UHFFFAOYSA-N	580.644	3.488	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222377231	RRGHFNRMMXOOQD-NRFANRHFSA-N	599.706	3.388	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222914764	OQJCNFPWEPEZBM-CQSZACIVSA-N	504.411	3.452	0	40	KGAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC[C@@H]2CCCO2)cc1	223227035	CZGAVDBNNYCYTB-KYJUHHDHSA-N	593.746	3.392	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223264355	LLWAIBUUHFTSMX-SFHVURJKSA-N	505.612	3.128	0	40	KGAB	
CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223368382	KJBWCFLSQQZMEL-HHHXNRCGSA-N	572.083	3.256	0	40	KGAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224595561	LQYKNTXCVQHKHX-RUZDIDTESA-N	549.649	3.006	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225051019	XHZAZTPWXHLHGH-GOSISDBHSA-N	524.481	3.201	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	225066111	XHWLXLFZQAQPIN-SFTDATJTSA-N	503.665	3.492	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225189295	LFPIVTAHLOSIIJ-KRWDZBQOSA-N	562.486	3.460	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225562224	YFPZWGOSKQJREO-HHHXNRCGSA-N	535.666	3.350	0	40	KGAB	
Fc1ccc(C2(CNC(=S)Nc3nc(N4CCCCC4)cc(N4CCOCC4)n3)CCOCC2)cc1	226000450	SLSHUEVIRNGHMW-UHFFFAOYSA-N	514.671	3.477	0	40	KGAB	
COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	245230210	NKNSJRNLYOTINT-QSGNWFJVSA-N	504.564	3.124	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260747462	AHVCYKGGIRGPFM-LJQANCHMSA-N	529.659	3.140	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCCO2	260902370	OTFYWECXWOYBCM-OAQYLSRUSA-N	531.675	3.112	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	261006524	SQGTVWFBFCCEMD-YKSBVNFPSA-N	503.665	3.492	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408807390	CGOMMCSIRSLFMW-DNQIBQKISA-N	680.492	3.493	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C\c3ccc(C(=O)O)cc3)c2=O)=N1	408837758	MZFVKHUWAUIGOB-VVOOWDFBSA-N	520.563	3.005	0	40	KGAB	
COc1ccccc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(C)cc1	409026325	LXRYNHHXVXDMIL-UHFFFAOYSA-N	537.638	3.272	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409096704	KYHUJEDQTPEPQP-VOSMRYOYSA-N	510.015	3.455	0	40	KGAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2)CCC(=O)N(Cc2ccccc2)CC(=O)N(C)CC(=O)N1	643572539	YVSWTPDHAUKPIW-CDZUIXILSA-N	669.823	3.335	0	40	KGAB	
COc1ccc(C(=O)N2CC(=O)N3CC[C@@H](CC(=O)NC4CC4)[C@@H](C=CCOc4ccccc4C2)C3)cc1	958317674	CGTLESXRYNQSEI-GOTSBHOMSA-N	517.626	3.420	0	40	KGAB	
C[C@@H](N)COc1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	2037879655	JSTJOTLACVZMKA-DKLXNKCPSA-N	524.017	3.219	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)Cc1nnnn1Cc1ccco1)OCCO3	1373956	LTSUZJXSGKZEEG-UHFFFAOYSA-N	502.506	3.269	0	40	KGAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c(=O)[nH]c1=O	12852354	LPDVXNKDFZDXRV-UHFFFAOYSA-N	507.016	3.404	0	40	KGAB	
C[C@H](NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C12CC3CC(CC(C3)C1)C2	13524726	WFHCEXAMRCUGKU-DUXBZUBYSA-N	525.067	3.239	0	40	KGAB	
O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)n1)c1ccccc1F	13562131	HRJSVGWIAMFCAG-UHFFFAOYSA-N	503.513	3.219	0	40	KGAB	
CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)C2=O)cc1	14171928	DZSJKWOQVRJAKO-AREMUKBSSA-N	512.632	3.174	0	40	KGAB	
Cc1c(NC(=O)N2CCN(c3ccccn3)CC2)cccc1NC(=O)N1CCN(c2ccccn2)CC1	16250082	MCMYBPJITSVZSS-UHFFFAOYSA-N	500.607	3.493	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4)CC3)cc2c1	19940368	ALROJXAYMJKPKG-ZEQKJWHPSA-N	515.618	3.004	0	40	KGAB	
Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1	19940993	YSKPVQKDEFNXJA-KCWPFWIISA-N	513.646	3.218	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4cccc(OC)c4)CC3)cc2c1	22866551	GSFMBFOEZGFOKP-LBNVMWSVSA-N	543.672	3.172	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1	38145795	KMZDAUWGOMFZCP-VAVYLYDRSA-N	556.623	3.468	0	40	KGAB	
COCCn1cnc2c1c(=O)n(CC(=O)N(Cc1ccccc1)Cc1ccccc1)c(=O)n2Cc1ccccc1	53392529	VVHAMLVYBDIXKZ-UHFFFAOYSA-N	537.620	3.283	0	40	KGAB	
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](C)C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	70673321	OXVOAORBHZGQNY-FFCKYTLJSA-N	555.716	3.416	0	40	KGAB	biogenic
COc1ccc2c(C)c(CCC(=O)N[C@@H](C)C(=O)N[C@@H](CSCc3ccccc3)C(=O)O)c(=O)oc2c1C	70701212	LAGJSWAENHKEIF-AVRDEDQJSA-N	540.638	3.359	0	40	KGAB	biogenic
CC(=O)OCCOc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccc(OCCOC(C)=O)c(OCCOC(C)=O)c3)oc2c1	95101073	OBNGITJPJVFDLQ-UHFFFAOYSA-N	644.582	3.136	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccc(F)cc2)cc1OC	100413180	WRRGERKDOPEDMC-LVXARBLLSA-N	539.560	3.235	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2c(C)cc(C)cc21	100910635	NKKFRXWSDSOJQU-GUBHCJHISA-N	531.656	3.032	0	40	KGAB	
COc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)Nc4cccc(NC(C)=O)c4)s3)CC2=O)cc1	100917837	FMKYWPJXZQDQGI-HNNXBMFYSA-N	540.627	3.228	0	40	KGAB	
Cc1cc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)ccc1Cl	105585035	RUKRFSKHJNTOGT-QHCPKHFHSA-N	534.059	3.351	0	40	KGAB	
CC[C@H](C)[C@@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NCC1CCC(C(=O)O)CC1	106021564	DARWWBXHWMVULB-SDPYRVESSA-N	562.667	3.012	0	40	KGAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5c(F)cccc5Cl)c4n3)CC2)cc1)N1CCCC1	150370092	ZQQBVHZMDPHDEB-UHFFFAOYSA-N	636.131	3.121	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	222797360	QQLVKGHPDRISGF-KRWDZBQOSA-N	510.056	3.447	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222820264	UMEVQNWDRNPOAR-OAQYLSRUSA-N	540.082	3.455	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1	223520935	KIOMMOGTXXAOFC-YTTGMZPUSA-N	622.788	3.145	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224196107	VGIXUVWHXAHEIX-NRFANRHFSA-N	524.481	3.467	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224667032	IJTDMTBKRMEFNC-KRWDZBQOSA-N	518.035	3.351	0	40	KGAB	
COc1ccccc1N(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(=O)(=O)c1ccc(C)cc1	224719304	VJCAWOCFVWRQKU-UHFFFAOYSA-N	523.655	3.348	0	40	KGAB	
CC(=O)O[C@H]1[C@H](CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	253522749	PPFUFQNAUPRSAK-HMRXPYGRSA-N	792.743	3.119	0	40	KGAB	
Cc1ccnn1CCC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1	257343174	ZRUGSOSOQUPFRR-AREMUKBSSA-N	502.059	3.087	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	260918422	GKBCIEBEYFOILC-SFTDATJTSA-N	503.665	3.410	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1OC	261030049	XCJZGLFSBFUMLV-GOSISDBHSA-N	535.638	3.085	0	40	KGAB	
COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1OC	408653517	IHHLOMHBGGHDQP-ZDUSSCGKSA-N	543.882	3.051	0	40	KGAB	
Cc1cc(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)c(C)cc1Br	408681356	JASKPPHCMXUXPL-IQUZMVKNSA-N	503.393	3.379	0	40	KGAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n21	408956340	REYKZYZTUVLMLR-WNOSOOIWSA-N	602.507	3.388	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409099527	TZNSJZIJLGHJJX-JGTYQCAFSA-N	572.083	3.488	0	40	KGAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1	643574231	KKXQCRSRNFGWIS-UHFFFAOYSA-N	607.733	3.303	0	40	KGAB	
CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2)CC(=O)N1C	643576024	DRBVTQWOXGYKPQ-CPCREDONSA-N	669.823	3.033	0	40	KGAB	
Cc1ccc(C[C@@]2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)NC(=O)N(c3ccccc3)C2=O)cc1	2134555	YDSAOZHTEJCPJE-DUELTEGESA-N	510.594	3.088	0	40	KGAB	biogenic
COc1ccc([C@@H](C(=O)NCCC(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1OC	13030555	DHFAOLWPYZCJHN-ZBLYBZFDSA-N	523.634	3.360	0	40	KGAB	
Cc1occc1-c1nnc(SCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)n1Cc1ccccc1	13128510	LHRYUDIUWAIPAG-SANMLTNESA-N	516.583	3.485	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CCC(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1	32971711	OLPKEBLXZWYCDF-LJQANCHMSA-N	501.630	3.105	0	40	KGAB	
COC(=O)c1cccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)c1	38145898	CEFWXYJKPNATGY-AMGIVPHBSA-N	595.674	3.351	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2	98063926	MBLQSVMQFNCPKQ-AZUAARDMSA-N	516.616	3.481	0	40	KGAB	
CCCNC(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(Cc3cc(C=O)ccc3OC)c2=O)cc1	102523957	LLUZALVFIGPWNR-UHFFFAOYSA-N	545.592	3.238	0	40	KGAB	
O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	103073639	LDFIVIKVWVWHFW-UHFFFAOYSA-N	568.629	3.034	0	40	KGAB	
CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	103090995	XQYRZBLJKVECBA-UHFFFAOYSA-N	594.689	3.478	0	40	KGAB	
Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(C)(=O)=O)c1	140340063	NYSRAUMYNVHWKU-UHFFFAOYSA-N	531.660	3.388	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223355227	GWCOSNNNOOLBLP-HNNXBMFYSA-N	526.442	3.472	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2nnc(SC)s2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	224532529	FXYMYZMSGGXJJT-UHFFFAOYSA-N	540.645	3.128	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224755599	LKPVTYOASDOVHU-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225241757	KUGBGQFUFWXJGI-WOJBJXKFSA-N	549.665	3.475	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225697386	VRVUDICOKABABH-IBGZPJMESA-N	509.619	3.495	0	40	KGAB	
CCN(CC(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(C)cc1	226048102	OGTKWYAIAYLWOE-SANMLTNESA-N	521.639	3.159	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2[C@@H]3[C@H]3C=C[C@@H]2[C@H]2C(=O)N(c4cccc(C(C)=O)c4)C(=O)[C@@H]32)c1	252444314	BPVWDCQDVOVSHF-OWNQXHSJSA-N	508.530	3.065	0	40	KGAB	
CCOc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCC(=O)Nc1ccc(F)cc1	256055412	GEYMYGJOLOYLBP-HMAPJEAMSA-N	517.542	3.316	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	260910103	XKQUFTDHQKQJKB-GOSISDBHSA-N	582.517	3.318	0	40	KGAB	
NC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)CC1	408607080	PZFJSFFNMIVNDI-UHFFFAOYSA-N	519.929	3.262	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccccc1OC	409101185	WEVAADYPXOOHFJ-XSZPGNIMSA-N	521.639	3.129	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409119500	UHBMNMQGCZWFLV-OKAHBUAWSA-N	565.607	3.011	0	40	KGAB	
CCCCCn1c(COc2ccccc2Cl)nnc1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	504253196	BFVBUCJGJBPILD-AMNZSHNSSA-N	641.143	3.449	0	40	KGAB	biogenic
CO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)C2(c3cccc(F)c3)CCCC2)CCCCOC[C@@H](O)[C@H]1O	643586364	YSFLPEWBJJVQPH-BIYDSLDMSA-N	550.712	3.277	0	40	KGAB	
Cc1ccc(NC(=O)CN2CCC[C@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)cc1F	2037879871	VDSJUQPCGOAFBH-MUUNZHRXSA-N	508.594	3.040	0	40	KGAB	
O=C1N[C@H]2CCN(C(=O)c3cccc(-n4cnnc4)c3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037884966	MMGCQPGROARNCB-XNFLFYSQSA-N	582.705	3.089	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	1217014	NQBLLLXTWXZQGZ-MFUBYVTQSA-N	508.596	3.133	0	40	KGAB	
CCOC(=O)C1=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1c(F)cccc1Cl	2604590	WGEITLFRJBIVQL-CFINBHSISA-N	567.397	3.135	0	40	KGAB	
O=C(OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	4552176	HYIROYSRWYWYBO-DWIHMJRXSA-N	580.553	3.325	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(O)c2)cc1	6601665	RNRVIYSTDWWZCW-JOCHJYFZSA-N	525.631	3.479	0	40	KGAB	
Cc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3cc4c(cc32)OCO4)c(C)c1	8593216	CUIJJHXPBASDOT-UHFFFAOYSA-N	525.521	3.246	0	40	KGAB	
COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)NCCc3ccc(OC)c(OC)c3)s2)c1	9600116	OYZSXAYGQFVMIS-UHFFFAOYSA-N	518.617	3.276	0	40	KGAB	
COc1cccc(CN2CCN([C@@H](c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)c1	22869792	GJVBGNDACSPKTA-YWEHKCAJSA-N	543.672	3.226	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c(OC)c1	32109989	RCJNHDMHVRQLQY-UHFFFAOYSA-N	506.558	3.077	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	57641307	BZDZUNHRCDCUCX-FQEVSTJZSA-N	524.603	3.064	0	40	KGAB	
O=C(Nc1cccc(Cl)c1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	59472932	AFAPMTYHLBODTQ-QFIPXVFZSA-N	520.032	3.043	0	40	KGAB	
COc1c(N2CCN(C(=S)NC(=O)c3ccco3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	97954914	QEXXHIZBBIHZLU-ZDUSSCGKSA-N	528.562	3.001	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1OC	100309512	DXQZSKLHLDZFJE-QHCPKHFHSA-N	555.632	3.423	0	40	KGAB	
COC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	100414052	FNMIZUSKQMFBOH-WXVAWEFUSA-N	595.674	3.351	0	40	KGAB	
COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)N(C(=S)NCCCN1CCOCC1)CC2	101467673	SKIHRIOIBBCSNN-AREMUKBSSA-N	545.702	3.274	0	40	KGAB	biogenic
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C)oc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	150496853	VPFJKBXPAREIHK-OTVXFJNRSA-N	640.594	3.002	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](Cc2ccccc2)C(=O)NCCOC)cc1	223233717	FTMZSSJHSZMHSG-GDLZYMKVSA-N	581.735	3.329	0	40	KGAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)[C@@H](CC)C(=O)NC)S(C)(=O)=O	223411647	GRTHKULKDRQXSM-QFIPXVFZSA-N	519.664	3.194	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223533121	SVUQFQOJBWUCKM-IBGZPJMESA-N	524.083	3.491	0	40	KGAB	
Cc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)cc2)S(C)(=O)=O)cc1C	224214265	FLKMTLPLKWPMLC-UHFFFAOYSA-N	559.710	3.329	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224628590	DMUPWYZCSRQDFM-RUZDIDTESA-N	532.682	3.347	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225512581	FTXCQZQJNOHKGR-XMMPIXPASA-N	515.582	3.117	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225572559	XTRSFEODMAQKTB-XUZZJYLKSA-N	502.681	3.330	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225662080	COJLEERNDYYOSJ-GCJKJVERSA-N	517.623	3.473	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225688236	MBQZJWGYBUNHFD-SFHVURJKSA-N	524.481	3.200	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225727429	MXHHVPVNVUPNKR-QFIPXVFZSA-N	519.664	3.110	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	261035826	XZSHYCWFRKZNOG-LEWJYISDSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Cl	408587102	BJTGJDXHTWTXEG-CQSZACIVSA-N	505.946	3.383	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)C1	408597504	XCPIAHINAPGGBE-CQSZACIVSA-N	526.995	3.192	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	728738	ACGZEKYINYSUFK-LWUPDDLQSA-N	520.607	3.431	0	40	KGAB	
CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1Br	1267988	CDPDDKCLSKJPTD-UHFFFAOYSA-N	541.493	3.056	0	40	KGAB	
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N[C@@H](C)[C@H](O)c4ccccc4)ccc3OCC)nc12	2314310	ZKVRMCFRPFXFQM-FYSMJZIKSA-N	525.631	3.075	0	40	KGAB	
COc1ccc(OC)c([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)c1	6074409	YWOCWAKMXOBPKJ-HXUWFJFHSA-N	529.594	3.283	0	40	KGAB	
CCOc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2cccc(F)c2)[C@H](C)C(=O)NC2CCCC2)cc1	6601169	ZYQKFBNVAIUWIM-QCNWMPOZSA-N	517.623	3.392	0	40	KGAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)c1C	12473203	CFPDNKWQBIPRRD-PGRDOPGGSA-N	525.606	3.263	0	40	KGAB	
CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	12486715	RZQYEDXCRJEOCT-JYFHCDHNSA-N	505.571	3.478	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)CCS(=O)(=O)c3ccccc3)c2)cc1	13137473	KMXRWJOKPBTZER-UHFFFAOYSA-N	504.586	3.307	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N(Cc1ccccc1)Cc1ccco1	19973403	QRAQBJNUOVGUQI-RUZDIDTESA-N	514.542	3.275	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1	20040215	ZAFFUHJUBHDRGG-UHFFFAOYSA-N	509.650	3.117	0	40	KGAB	
COCCNC(=O)c1ccc(Cn2c(SCC(=O)NCc3ccccc3)nc3ccccc3c2=O)cc1	33058687	GJKJYOWNTZADMH-UHFFFAOYSA-N	516.623	3.230	0	40	KGAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2OCC)CC1	95946086	NSIXQZWXHPUZJO-UHFFFAOYSA-N	523.460	3.486	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1F)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100377865	ZSVTZNDWNLHJBR-ZBLYBZFDSA-N	583.613	3.175	0	40	KGAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1	103120453	GUDFWBWBFXUHFM-UHFFFAOYSA-N	542.557	3.112	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3cc(OC)c(OC)c(OC)c3)C2)cc1	222584963	COWPCKXECAQWJO-LJQANCHMSA-N	506.621	3.170	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)OC)Oc4ccccc43)CC2)cc1Cl	222601513	DLTFTDMRPCYMRC-QFIPXVFZSA-N	523.007	3.107	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCCCOCC)cc1	222872475	PPNRIELVBVLOLL-HXUWFJFHSA-N	521.655	3.017	0	40	KGAB	
CCc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1	223455186	ZTQYEJCQNIYRLA-DEOSSOPVSA-N	503.665	3.357	0	40	KGAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223481794	VWGFSKNBPDNPPF-RUZDIDTESA-N	553.681	3.495	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223488396	AFRNCXJJIUJKMZ-NRFANRHFSA-N	503.665	3.412	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223954908	PHAZHCOYFANPNP-MRXNPFEDSA-N	500.448	3.476	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc1OC	224066219	JETGKDYKGWORCC-UHFFFAOYSA-N	547.659	3.313	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224266740	HZYYNHAGKHXUMV-GOSISDBHSA-N	527.062	3.281	0	40	KGAB	
O=C(NCc1cccc(CN2CCOCC2)c1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1	224740490	VBWQLTNPUDWKOG-SANMLTNESA-N	542.057	3.445	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224930332	RHERBTCHDDMBKN-AWEZNQCLSA-N	512.415	3.081	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225179986	JERTUZPHQNTIJS-LJQANCHMSA-N	507.628	3.324	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	225196773	CQGCYQCWNPMIBI-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	225549427	RMDLUJXSCQDSOH-QGZVFWFLSA-N	542.079	3.173	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260982553	LKBNVXQELXDDFE-LJQANCHMSA-N	549.665	3.475	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408636223	MEPRBNPAWZCOAQ-UHFFFAOYSA-N	565.692	3.310	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	409019779	XXGAKGQUIRSKBV-ZSOQTWPFSA-N	617.474	3.041	0	40	KGAB	
COCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)CN2CCCC2=O)Cc2ccc(Cl)cc21	643566226	VNIMLYUWIHMJBK-UHFFFAOYSA-N	527.065	3.176	0	40	KGAB	
COc1cc([C@H](CC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC	1547204168	KPYBSGQVOXCDGZ-WJSZZSSJSA-N	689.780	3.402	0	40	KGAB	biogenic
NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc3ncccc3c2)c1N	6445457	QHMZHYKUJZGGCY-XXBNENTESA-N	548.600	3.195	0	40	KGAB	
Cc1ccc(C)c(N(C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC(C)(C)C)c1	12708776	PHWBVFFETOFDOU-DVBGFMBJSA-N	515.632	3.056	0	40	KGAB	
Cc1noc(C)c1CSCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F	12872722	WZMZZOIGDQCVHP-UHFFFAOYSA-N	523.555	3.125	0	40	KGAB	
Cc1c(NC(=O)[C@@H](C)OC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c(=O)n(-c2ccccc2)n1C	12949405	AUBIIPSJWKYQFT-KNQAVFIVSA-N	508.575	3.306	0	40	KGAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1CCc1ccccc1	15959299	KTCHAJLMSVULFK-NLJXWPIHSA-N	501.970	3.251	0	40	KGAB	biogenic
CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)c1	33939985	OIAMYOZQFUGTDR-FDJKWIMSSA-N	521.639	3.227	0	40	KGAB	
CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5nn([C@@H]6CCCCO6)cc45)nc(N4CCOCC4)c3s2)CC1	59282201	XZOSZTJIMDXGFT-VWLOTQADSA-N	597.767	3.321	0	40	KGAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(Cc3ccccc3)CC1)n2CCCSc1nnnn1-c1ccccc1	97957075	GMXQPZKNYIESCO-UHFFFAOYSA-N	557.684	3.041	0	40	KGAB	
O=C(c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1	97982587	PAETTWIHKZADNB-UHFFFAOYSA-N	545.042	3.048	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1OC	100284470	IHBHDXTVQKMLKN-QFIPXVFZSA-N	541.605	3.427	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1F	100294715	KPOGINVNTWVCRZ-SAUQAEGZSA-N	531.606	3.112	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)cc1OC	100309726	OOWIDZLJTOUQRV-HOYKHHGWSA-N	567.668	3.142	0	40	KGAB	
CCCn1nnnc1NC(=O)c1cc(I)cc(I)c1Br	100327591	VTQLVLBVDIVTOY-UHFFFAOYSA-N	561.947	3.307	0	40	KGAB	
COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)c1OC	100336992	XWPKMWXZKOCXCD-MMTVBGGISA-N	573.606	3.247	0	40	KGAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	103087913	NUZOUYLPRCUAIV-UHFFFAOYSA-N	570.089	3.095	0	40	KGAB	
CCOC(=O)Cn1cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	103788127	QGHTWSFCISQXQA-FSFYKJEYSA-N	619.696	3.342	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	103904342	KQEODRWESZVKJK-SRKIZSPNSA-N	576.469	3.237	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(OC)c1	222687907	FBDOZEUUKIHXSJ-IBGZPJMESA-N	519.664	3.110	0	40	KGAB	
C[C@H](C(=O)NCc1ccncc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222736460	BTBMVIZYXGWGRZ-OAQYLSRUSA-N	520.655	3.189	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223710243	XKBJRCVOYIFCQS-JOCHJYFZSA-N	520.671	3.203	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224465816	SRJMSYXBQXTFIB-SFHVURJKSA-N	554.507	3.413	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224535159	BAWHSJXYRUPQKF-NRFANRHFSA-N	587.480	3.009	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224581008	AFEJJXWCZCNJMF-QHCPKHFHSA-N	507.628	3.324	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225481257	TZKFGCKLUQYWPR-AWEZNQCLSA-N	561.296	3.141	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)C)cc1	260727407	JEPSLVQDGDTVRV-JOCHJYFZSA-N	502.681	3.167	0	40	KGAB	
COc1ccc(OC)c(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1	408687160	OJGRFGJKVZISQS-SALAOISXSA-N	526.545	3.078	0	40	KGAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccc(Br)cc1	408690897	XBGNXDXHWCSXOO-XJWJWMFXSA-N	523.383	3.349	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Cl)ccc4OC)c(=O)n32)cc1OCC	408953589	WSMGAFOPRPWPFH-YQZDYSOMSA-N	529.014	3.478	0	40	KGAB	
CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(O)c(I)c2)C1=O	409044914	DHWWMBZUOBOZKC-BJMVGYQFSA-N	512.119	3.359	0	40	KGAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C4\C(=O)N(C)c5ccccc54)c(=O)n32)c1	409118430	ZRUBENWNIMQZMJ-ZCCPQQFYSA-N	536.613	3.229	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCCOc2ccccc2OC)CC(=O)N[C@@H](CC(C)C)C1=O	643585212	STLWSENLTDOJQL-UIOOFZCWSA-N	610.752	3.321	0	40	KGAB	
CC(C)(C)OC(=O)N[C]1CNCCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1=C(O)Cc2ccccc21	1560411766	XSUIAHJHAWGHDK-PKTZIBPZSA-N	535.665	3.115	0	40	KGAB	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)cc4)c(=O)n32)ccc1OC(C)=O	2671846	OMORNMUWUFJQPM-QHZSLAKNSA-N	578.643	3.294	0	40	KGAB	
COCCNC(=O)[C@@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1C	6442834	ADWNAOGYYSHPNR-HSZRJFAPSA-N	532.626	3.140	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NCCc3c[nH]c4ccccc34)C(C)C)CC2)cc1	9034101	BAHZITRLRJAPJB-SANMLTNESA-N	524.687	3.377	0	40	KGAB	biogenic
COc1ccc(CCNC(=O)c2ccc(Cl)c(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1OC	9591448	HBJCMRRJSNHUOJ-PXNSSMCTSA-N	510.037	3.010	0	40	KGAB	
COc1cc(OC)cc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1	12486756	DFLXGDREDNEGSK-LVXARBLLSA-N	521.570	3.096	0	40	KGAB	
COc1ccc(CN(C)C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)c(OC)c1	12908407	FXBJRYJGAPXBOM-QFIPXVFZSA-N	510.616	3.398	0	40	KGAB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc2c(c1)OCO2	15968601	HIHNMCOMSIMZIS-VENHOMKASA-N	533.625	3.465	0	40	KGAB	biogenic
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1I	59924455	GRUBFJUEWQSIHV-UHFFFAOYSA-N	574.422	3.308	0	40	KGAB	
Cc1ccc(C(=O)OC[C@@H]2O[C@@H](n3ncc(=O)[nH]c3=O)[C@@H](OC(=O)c3ccc(C)cc3)[C@H]2OC(=O)c2ccc(C)cc2)cc1	70664651	ZRSOSQMNRACOLI-KZZMTEEBSA-N	599.596	3.062	0	40	KGAB	
O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)Nc1ccc2c(c1)CCC2	72332082	ZYNBUICMCIGRNA-UHFFFAOYSA-N	500.555	3.096	0	40	KGAB	
O=C(NC[C@H]1OC[C@@H](N(Cc2ccc(C(=O)O)cc2)Cc2ccc(C(=O)O)cc2)[C@@H]1O)Nc1ccccc1	77263608	XBPOKDYOYOPUKN-SDHSZQHLSA-N	519.554	3.035	0	40	KGAB	biogenic,in-vitro
CN(C(=O)CSC1=N/C(=C\c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)[C@H]1CCS(=O)(=O)C1	97979150	ZABWMFZBYIYWHO-GZQZNAIASA-N	525.555	3.003	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccc(C(C)(C)C)cc5)c4n3)CC2)cc1	100446043	HCZMJJFQTHCXLS-UHFFFAOYSA-N	613.766	3.091	0	40	KGAB	
CCOc1ccc2sc(NC(=O)Cn3c(=O)ncc4cc(S(=O)(=O)N5CCCCC5)ccc43)nc2c1	102433861	BVSNLGITERXKSG-UHFFFAOYSA-N	527.628	3.218	0	40	KGAB	
O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	102931332	JGSYKWJVKZUTIP-UHFFFAOYSA-N	579.678	3.225	0	40	KGAB	
O=C([C@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1	103010540	ZANGEXFGPULWOL-QGZVFWFLSA-N	536.231	3.429	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223160533	RXKVHLKWZWRDBM-AREMUKBSSA-N	565.692	3.308	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223795084	NKBMWTVHLLYVRV-QGZVFWFLSA-N	526.055	3.067	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224627245	LCXWBRPLKGWHJA-XMMPIXPASA-N	503.665	3.227	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)s1	225300139	FCWFJVSXYUUJLT-UHFFFAOYSA-N	506.631	3.254	0	40	KGAB	
CN1[C@@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(C(F)(F)F)cc1	225439748	ZCUOTWCJNWTVCR-PWWKTKHKSA-N	500.565	3.448	0	40	KGAB	biogenic,in-vitro
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=N[C@H]1c1ccc2c(c1)OCO2	408730669	GWVQJWBOCCLAPZ-LYFUXTGPSA-N	527.396	3.398	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408877622	WJHIKIARDFLXIY-VLOXRPPESA-N	514.003	3.490	0	40	KGAB	
COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)Nc5ccc(Br)cc54)c(=O)n32)c1	409125635	AFOYUMGLTLYQNV-HOGKFDNTSA-N	598.475	3.289	0	40	KGAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CN(C(=O)Cc3noc4ccccc34)CCO2)ccc1Cl	585285531	LFVBVLXPPOWASE-HHHXNRCGSA-N	528.005	3.258	0	40	KGAB	
CN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)COc3cccc4cccnc34)CCO2)C1=O	643556120	HCJQEQOBLWCFBT-GDLZYMKVSA-N	503.599	3.475	0	40	KGAB	
O=C(c1cccc(F)c1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578579	ZDDXQWVEFWNJJX-IZZNHLLZSA-N	512.622	3.389	0	40	KGAB	
Cc1ccc(F)cc1NC(=O)CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1	2037879918	XJOAXLUFGIRNSX-MUUNZHRXSA-N	508.594	3.040	0	40	KGAB	
CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc3c(c2)OCCO3)cc1Cl	9109598	GHQNUDMKQBFZBK-UHFFFAOYSA-N	507.934	3.166	0	40	KGAB	
Cc1ccccc1CCN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCC1)c1ccc(O)cc1	12474283	IXSGZXONYHWKAY-QHCPKHFHSA-N	521.643	3.323	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc(Cl)cc2)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccs2)c1N	12706375	WYRCROUQTLNMEU-RDTXWAMCSA-N	520.036	3.222	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSCN2C(=O)OC(C)(C)C)CC1)C(=O)O	12887007	HWBGFFWOIMDWJA-TYPHKJRUSA-N	533.691	3.472	0	40	KGAB	biogenic
COc1ccccc1[C@@H](CNC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccccc1F)N1CCCC1	12980102	DOGTWRXBDBAYHV-NHCUHLMSSA-N	509.669	3.188	0	40	KGAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	19856532	PPBRKPKNHPSTQC-UHFFFAOYSA-N	507.918	3.140	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1	20060792	HFMHVLDNWHTELE-UHFFFAOYSA-N	503.602	3.209	0	40	KGAB	
O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCC1)c1cccc2c1CCCC2)Nc1ccc(F)cc1	20097727	ISDLPRGGLMRKLE-BHVANESWSA-N	513.635	3.484	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NC3CC3)c(=O)cc1[C@@H](NC(C)=O)CC2	96222316	LVALJNFSQUPSAY-NRFANRHFSA-N	509.603	3.334	0	40	KGAB	biogenic
Cc1cc(C)n(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c1S(=O)(=O)c1ccc(Br)cc1	101309977	JAXCLMTXQRGULW-UHFFFAOYSA-N	533.400	3.106	0	40	KGAB	
O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	103015775	MUPKKMQFHBMHET-UHFFFAOYSA-N	576.741	3.125	0	40	KGAB	
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl	103016582	BJYLHDXZMJOJCG-UHFFFAOYSA-N	552.056	3.360	0	40	KGAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(=O)[nH]c1=O	103021784	QCUYHCFCBWNEQW-UHFFFAOYSA-N	540.086	3.050	0	40	KGAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl)NCc1cccs1	103089696	CRHZZQVANMEXIS-UHFFFAOYSA-N	534.059	3.386	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	103692640	RXIOQRJGJTYZPF-FECQQHJKSA-N	618.975	3.281	0	40	KGAB	
O=c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cccc12	138253551	RXIVSPXCTXQWDY-WPUBFDFZSA-N	516.502	3.097	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	222854857	LNOSAXSTHQJOFF-MHZLTWQESA-N	553.681	3.246	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223189580	YBTAHDWUQKRFRS-HXUWFJFHSA-N	510.056	3.448	0	40	KGAB	
CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223343044	HDFBHYQKOUQHJN-UHFFFAOYSA-N	520.995	3.366	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	224824956	REYPGXNVYPCQTK-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1ccc(CC(N)=O)cc1)Cc1ccccc1	226066943	SOVOCFKSNLSKIW-UHFFFAOYSA-N	501.992	3.206	0	40	KGAB	
CN1CCN(C(=O)C[C@]2(COc3ccccc3)CCCN(S(=O)(=O)c3cc4c(cc3Cl)OCCO4)C2)CC1	257344957	ZZJFNWNUMGEGSC-HHHXNRCGSA-N	564.104	3.125	0	40	KGAB	
Cc1ccccc1CN(C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C	260929596	WKFSOIPLSDGASF-OAQYLSRUSA-N	531.675	3.459	0	40	KGAB	
COCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)c(C)c3)cc2)C1	408576892	HDPPXJKUEAABIX-QGZVFWFLSA-N	518.408	3.281	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)Cc1ccc(Br)cc1	408612542	SFMPEQVRGWLECX-UHFFFAOYSA-N	523.190	3.454	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408831375	PHCLOYMKACKLCB-QYAMMSNYSA-N	585.476	3.421	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	408854968	BMJSURZMKZNPKJ-CVGPFBNFSA-N	506.580	3.284	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC(=O)O)c(OCC)c4)c(=O)n32)cc1OCC	408935397	DSTLCHBFXGWZIJ-VPVLBGOXSA-N	661.527	3.440	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(I)cc3)CC2)cc1OC	408972126	SLABQDLZDXUPJJ-UHFFFAOYSA-N	530.384	3.348	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1	408990441	VXXWGLYVPVABFA-IMEWXKHHSA-N	526.636	3.243	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)OC	409017772	PJRFXFLLUWYJSU-VCHYOVAHSA-N	501.923	3.130	0	40	KGAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409161221	ZMIYCCDGIAFKMF-RGDUZTMSSA-N	640.158	3.477	0	40	KGAB	
COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1	409196476	ZJVSOQOSYWJRSW-CXUHLZMHSA-N	521.311	3.148	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409386105	CYVCNEGKMLYLPI-ZCCPQQFYSA-N	654.539	3.238	0	40	KGAB	
COCc1nc([C@H](NC(=O)C[C@@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)c2ccccc2)n[nH]1	524730205	ZRFAIUYUEIEESS-MHECFPHRSA-N	520.542	3.060	0	40	KGAB	biogenic
CC(=O)NCc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(CNC(C)=O)cc2)cc1	575420242	BDESPEPKZXTVNR-LQFQNGICSA-N	752.937	3.206	0	40	KGAB	
COc1ccccc1CC(=O)N1CCCC[C@@H]2CN(c3ncc(C(=O)O)c(CCc4ccc(OCCN)cc4)n3)C[C@H]21	585266098	ISWPJMKXLWOOFS-UFHPHHKVSA-N	573.694	3.366	0	40	KGAB	
Cc1cnc(NC(=O)CN2CC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)s1	1615128756	VJMZEJSZHCBLPL-DSITVLBTSA-N	565.740	3.071	0	40	KGAB	
O=C1NCCNC(=O)[C@]2(CC=CCOc3ccccc31)CCCN(CC(=O)N1CCC(Cc3ccccc3)CC1)C2	2037879661	KGWKBSMQAZBHKG-MGBGTMOVSA-N	558.723	3.435	0	40	KGAB	
COc1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2CCC(=O)NCc2ccc3c(c2)OCO3)OCO4)cc1	2975588	NHUDJWIPVFITEF-UHFFFAOYSA-N	590.614	3.300	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C	3358479	KFQYPSCHIPTQHV-UHFFFAOYSA-N	549.605	3.367	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1	6074897	RSDVCTANGBQYRN-UPVQGACJSA-N	524.597	3.151	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc3ncccc3c2)c1N	6445453	QHMZHYKUJZGGCY-CVDCTZTESA-N	548.600	3.195	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@H]1c1ccc(O)cc1	6488634	RQPBBAKURGUGNY-YWFITGJYSA-N	546.386	3.109	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	8437875	XCOGTEDZJXWNIR-RNECYNAXSA-N	586.622	3.387	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	8438748	UGKSRLBHVIPHLE-XPCGLTFESA-N	508.596	3.214	0	40	KGAB	
CCOC(=O)c1sc(NC(=O)[C@@H](CC)OC(=O)[C@@H](CCSC)NC(=O)c2ccccc2)nc1C	9600837	QFOSXILVUVZEBR-IAGOWNOFSA-N	507.634	3.440	0	40	KGAB	
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC	14967677	ACXRTNMTDZVPHF-ZJZGAYNASA-N	537.742	3.046	0	40	KGAB	
COc1cc(-n2c(O)c([C@@H]3OC(=O)c4c3ccc(OC)c4OC)c(O)nc2=S)cc(OC)c1OC	17138507	ZEDIXYMNLUJLNI-QGZVFWFLSA-N	502.501	3.316	0	40	KGAB	biogenic
O=C(c1ccc(C(=O)N2N=C(C3CC3)C[C@@]2(O)C(F)(F)F)cc1)N1N=C(C2CC2)C[C@@]1(O)C(F)(F)F	20038199	RJJREVKINGCODG-WOJBJXKFSA-N	518.414	3.412	0	40	KGAB	
CCN(C(=O)N(CC)c1ccc(S(=O)(=O)NC2CC2)cc1)c1ccc(S(=O)(=O)NC2CC2)cc1	20436416	UBVQWIRIUZWENP-UHFFFAOYSA-N	506.650	3.041	0	40	KGAB	
COC(=O)c1cc2cc(NC(=O)COc3ccc(Cl)cc3S(=O)(=O)N3CCOCC3)ccc2s1	59930438	WSRQICQVGVTSTD-UHFFFAOYSA-N	525.004	3.380	0	40	KGAB	
Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CCc3ccccc3C2)CC1	67337922	VIQXJPROKJKKCU-UHFFFAOYSA-N	514.051	3.091	0	40	KGAB	
COCCC(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1	97961267	APEBGMDUIBEYQQ-UHFFFAOYSA-N	526.658	3.167	0	40	KGAB	
CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCC[C@H](C(=O)OCC)C4)cc3)cc2)C1	101410816	VVQQHSXLBZZYIC-ZEQRLZLVSA-N	592.736	3.281	0	40	KGAB	
CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1cccc(S(=O)(=O)N(CCOC)CCOC)c1	103022883	HTJQKNAJVHIRLY-UHFFFAOYSA-N	558.657	3.083	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(COc2cc(C)ccc2C)o1	103057280	QOZNBPPSOZEADU-UHFFFAOYSA-N	548.643	3.026	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223035521	DPMFBGPAFJCEDI-FQEVSTJZSA-N	503.665	3.410	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223129667	SZFZJBZMDZXERX-ZWKOTPCHSA-N	503.596	3.082	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223249961	JEQOBEDQQYWVSY-MUUNZHRXSA-N	549.693	3.455	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223259741	RCNWZVGEKUOCNQ-NXCFDTQHSA-N	501.627	3.412	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223262943	IBSWGXLPIBJTLY-LJQANCHMSA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	224043054	FMQKCUJEKPJBRN-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224542599	XNMNQFKICRFUCE-XMMPIXPASA-N	561.701	3.345	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224616056	SYWFXSVAULWGDJ-XMMPIXPASA-N	502.681	3.187	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224753590	HLQYZLUTKMSUND-SFHVURJKSA-N	524.481	3.467	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225120135	UTICXQZPJUPAFU-XMMPIXPASA-N	501.649	3.297	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4cc(C)on4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NCc2ccccc2)cc1	245230787	YWYSKVPJMJYVBI-MSSYJETGSA-N	556.619	3.030	0	40	KGAB	
CCOc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)N[C@H](C)C(=O)O)S3)[C@H](c3ccc(OC)cc3)C2)cc1	252445498	PZFSBMMIQDVLPQ-YDFBLROQSA-N	524.599	3.222	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	408714053	HKXINHXNKYNAID-LVXARBLLSA-N	535.622	3.332	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408989224	SPLOOFAQRIEPNV-CBYYHRJHSA-N	536.606	3.131	0	40	KGAB	
CCOC(=O)[C@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1I	409399451	IVQYDGXDOMQLLM-KPENOIPVSA-N	568.320	3.094	0	40	KGAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CC[C@@H](Cc2ccccn2)C1	643558872	UPPWYSJJSDZSRS-DEOSSOPVSA-N	504.675	3.476	0	40	KGAB	
Cc1cc(CNC(=O)CN2CCCCCCOc3ccccc3N(CC(=O)NCc3cc(C)[nH]n3)c3cncc(c3)C2=O)n[nH]1	643585180	RWSGKBPDDKRBLY-UHFFFAOYSA-N	613.723	3.311	0	40	KGAB	
CC(C)(C)OC(=O)N[C@H](C[C@@H](Cc1ccccc1)C(N)=O)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1	5459120	XMLLUGXTFYSVSV-WXFUMESZSA-N	523.630	3.348	0	40	KGAB	
O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)O)ccc1-2	8398646	FMYVNHQMJBRRJL-ISILISOKSA-N	620.705	3.206	0	40	KGAB	
CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2ccccc2)s1	11852281	CJNBYPGEQUKPDW-UHFFFAOYSA-N	618.792	3.142	0	40	KGAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1C(=O)NCCc1ccccc1	16044766	UOMFGRYVYQZBEO-NTCAYCPXSA-N	519.623	3.332	0	40	KGAB	
CCc1ccc(OCc2nnc(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)n2[C@@H](C)c2ccccc2)cc1	16044876	LYIXVBQSIXFVBN-GHTZIAJQSA-N	514.673	3.424	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)N[C@H]3CCCC[C@H]3C)ccc2Cl)C[C@@H](C)O1	34868193	OENMYQFODNMISZ-XDCWJTEKSA-N	501.045	3.378	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1OC	38145007	ANVTYOGSLVKZKR-XMMPIXPASA-N	561.620	3.252	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccccc1	59837910	ZGPLFMRDKDTTPR-UHFFFAOYSA-N	571.721	3.295	0	40	KGAB	
O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	59852297	HWAWXTIRNMDZFF-UHFFFAOYSA-N	583.732	3.098	0	40	KGAB	
Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)CC2)cc1	70687295	USRRJWRZKKWGJD-SVBPBHIXSA-N	582.723	3.220	0	40	KGAB	biogenic
Cc1ccc([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	70707655	NOJONGDQTPCESW-WFIHMLKPSA-N	565.586	3.018	0	40	KGAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	100727321	UCIOZVYLWSHSMG-XXMKCSCWSA-N	536.606	3.131	0	40	KGAB	
O=C(/C=C\c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1	100820028	BDQOQXPZNXFUQI-OWFXXDGYSA-N	519.579	3.037	0	40	KGAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C=Cc5ccccc5N4[C@H](C(=O)n4nnc5ccccc54)[C@@H]3C2=O)cc1	101592982	HBMOWCNXOACRIR-SSUZURRFSA-N	519.517	3.087	0	40	KGAB	
CCn1c(SCC(=O)/N=c2\sccn2Cc2ccc(C)cc2)nc2cc(S(N)(=O)=O)ccc21	102954163	AAIMAFHBCXZJPC-DAFNUICNSA-N	501.659	3.143	0	40	KGAB	
COc1cc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2cccs2)ccc1S(=O)(=O)N1CCOCC1	150430383	YNVAGFFONJQAPQ-LJAQVGFWSA-N	638.772	3.356	0	40	KGAB	
CC[C@@H](NC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC)c1ccc(S(C)(=O)=O)cc1	222685870	QRGWQLJDGAQTHU-JOCHJYFZSA-N	508.662	3.083	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222980557	AWZCQFBXVOULIT-JOCHJYFZSA-N	502.681	3.250	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223112062	VBQSNGMRELOYKT-HXUWFJFHSA-N	519.664	3.112	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	223452888	CKKCSWSEMZTSFD-QFIPXVFZSA-N	510.056	3.448	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223728457	BCZWLGKZBXTNBS-JOCHJYFZSA-N	517.648	3.213	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	224036460	ZLLQKFZDSXWTHD-NRFANRHFSA-N	503.665	3.412	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224127840	JQMTZMPFSOLBEK-XMMPIXPASA-N	501.649	3.327	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224568826	AMLIQJXUZKHBKC-QHCPKHFHSA-N	533.691	3.358	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224767372	NHBHAYULJLGVIH-JOCHJYFZSA-N	524.634	3.157	0	40	KGAB	
Cc1n[nH]c(C)c1CCC(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)CC1	257230571	GCWXFMDZGKSFDC-UHFFFAOYSA-N	516.086	3.464	0	40	KGAB	
CC(C)Cc1cc(C(=O)N2CCC[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)n(C)n1	257236849	HEAJUFNWJOBEJS-MHZLTWQESA-N	500.615	3.308	0	40	KGAB	
CCCOC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC1(CNC(=O)OCc2ccccc2)COC1	306146002	YWWPFSHERGALMR-NRFANRHFSA-N	507.628	3.288	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1I	409232379	OMGVFUQUBZCJNJ-LICLKQGHSA-N	705.243	3.378	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OC(=O)c4ccc(OC)cc4)c(OC)c3)C2=O)o1	409410322	VGKBTMWQJKKAKE-UNOMPAQXSA-N	506.467	3.396	0	40	KGAB	
CC(=O)N1CCN(Cc2cccc(OCCn3nc(C)cc3C)c2)C[C@](O)(COc2ccc(F)cc2)C1	585281354	YXKLFKWJLCNIPP-MUUNZHRXSA-N	510.610	3.192	0	40	KGAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)CCC(=O)N[C@@H](c2ccccc2)C(=O)N(C)CC(=O)N1	643572507	YHRNAALUALYQDU-MFUOSOHNSA-N	738.886	3.243	0	40	KGAB	
O=C(NCCS(=O)(=O)N1CCCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1	643583743	JOXNFUVYVJZKPT-UHFFFAOYSA-N	556.729	3.308	0	40	KGAB	
CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)CN(C)CCOc2ccccc2F)CCCCOC[C@@H](O)[C@H]1O	643586637	GKLRESHQQPYSON-PTFPRBKPSA-N	649.776	3.208	0	40	KGAB	
COc1cc(S(=O)(=O)N(CCc2ccccc2)Cc2cccc(OC)c2OC)ccc1-n1cnnn1	1325455	DYNTZTRDRWKGNX-UHFFFAOYSA-N	509.588	3.122	0	40	KGAB	
COc1ccc(-c2nc3s/c(=C\c4cc(Br)c(OC(C)=O)c(OC)c4)c(=O)n3n2)cc1OC	3637310	LTNSQYCKBUDTGY-NVMNQCDNSA-N	532.372	3.079	0	40	KGAB	
Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccco3)c2)c(=O)n(-c2ccccc2)n1C	12549279	OMNJYCUZLNVSHI-UHFFFAOYSA-N	514.991	3.486	0	40	KGAB	
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NCCOC(=O)c3ccc(C(F)(F)F)cc3)c2)C[C@@H](C)O1	12562243	GTDXVZNBGPINKQ-HZPDHXFCSA-N	514.522	3.090	0	40	KGAB	
COc1cc(OC)cc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2OC)c1	97961582	REYROEJEQWIEEB-UHFFFAOYSA-N	540.627	3.410	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1	100337358	TXXYVIICAHZBMC-ABYGYWHVSA-N	584.633	3.246	0	40	KGAB	
Cc1ccccc1CCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@H](C(=O)NC[C@H]1CCCO1)c1nc2ccccc2n1C	100341380	JWVHUUCYDAQGCM-HLADLETHSA-N	629.739	3.134	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222514799	VIXVQKLMMQDGSC-OAHLLOKOSA-N	530.872	3.340	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222565595	QSHZZFOPXRHKDE-IBGZPJMESA-N	558.056	3.470	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222605211	FEBBZLZQEYDKFK-CYBMUJFWSA-N	523.936	3.427	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(CCC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	222881904	DWQOPNQGABXEEY-AREMUKBSSA-N	521.639	3.023	0	40	KGAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccc(OC)c(S(=O)(=O)N(C)C)c4)cc32)cc1	222910210	FRLLNOHRJAWHSR-UHFFFAOYSA-N	509.584	3.409	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O	223071087	HDVDKJLCLVNDFU-INIZCTEOSA-N	500.393	3.379	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223355270	RKPJEIRGMKTEJM-LJQANCHMSA-N	544.457	3.084	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223795219	YBGFCJGJMZTWQZ-QGZVFWFLSA-N	526.055	3.067	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224693095	HBABAUQHDYYWKM-HNNXBMFYSA-N	546.434	3.435	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225035604	AHLOFYYLFQMQTL-HXUWFJFHSA-N	519.664	3.194	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc1OC	225679243	SUQXIHMGKVWDCD-UHFFFAOYSA-N	527.624	3.391	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)CC2)cc1	226074872	NRCZFWHPAGDUSI-MHZLTWQESA-N	549.649	3.207	0	40	KGAB	
C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)c1ccccc1	226087248	ONVKTPFKJABPAZ-QFIPXVFZSA-N	571.721	3.248	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	260707316	BINRXDPHQAZLPO-QGZVFWFLSA-N	526.055	3.065	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	260891945	CYDIJJSAQYLHAK-MSOLQXFVSA-N	510.056	3.447	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261017958	VTUNGXKXAVXTRA-QGZVFWFLSA-N	510.056	3.447	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	261117963	YVJHGJPEFGUWJW-MSOLQXFVSA-N	510.056	3.447	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)C)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408924412	IPDISQTYFJGZGE-MFUBYVTQSA-N	506.580	3.314	0	40	KGAB	
COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)Nc5ccc(Cl)cc54)c(=O)n32)c1	409120360	VGYCICANNBHXNL-JBCNATCCSA-N	523.998	3.171	0	40	KGAB	
CCOC(=O)COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)ccc1OC	409198118	XOHACQLOCUKMMO-MLJBDGAYSA-N	571.051	3.402	0	40	KGAB	
Cc1ccc(C)c(S(=O)(=O)Nc2ccc(N([C@H]3CS(=O)(=O)C[C@@H]3O)S(=O)(=O)c3cc(C)ccc3C)cc2)c1	575422123	MILMNVLYRAOSKC-ZEQRLZLVSA-N	578.734	3.074	0	40	KGAB	
C=CC1=C(C)C2=CC3=C(C)[C@H](CCC(=O)O)C(=N3)C(CC(=O)N[C@@H](CC(=O)O)C(=O)O)=c3[nH]c(c(C)c3C(=O)O)=CC3=NC(=C[C]1N2)C(C)=C3CC	1560406054	GEHWVTUQYSQPDS-CHJDUVSTSA-N	710.764	3.197	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1	911264	OADHIXRXNCJKQV-DLBLZJNESA-N	506.580	3.122	0	40	KGAB	
O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	3235198	PCXAEMWZODFQIK-UHFFFAOYSA-N	572.615	3.416	0	40	KGAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(OC)c(OC)c1	6860583	LKYQWTCQIRWKST-UUOWRZLLSA-N	567.668	3.087	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H](c2ccc(F)cc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1	6973612	AODZCDIHVRWPJG-JOCHJYFZSA-N	537.573	3.265	0	40	KGAB	
O=C(CN1CCN(c2ccc(F)cc2)CC1)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O	12542608	YUMXUJARVUERMM-QNGOZBTKSA-N	502.999	3.454	0	40	KGAB	
CCCN(C(=O)c1cc(S(=O)(=O)N(C)c2ccc(OCC)cc2)ccc1C)[C@@H]1CCS(=O)(=O)C1	12548755	OEAMKLIUYUKTMD-HXUWFJFHSA-N	508.662	3.258	0	40	KGAB	
Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)S(C)(=O)=O	22515787	OTHKCZHNTSPFLT-UHFFFAOYSA-N	509.009	3.249	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1	22928444	HNRDDTJVZWBIAB-AREMUKBSSA-N	535.649	3.086	0	40	KGAB	
CC(=O)O[C@H]1[C@@H](n2ccc(=O)[nH]c2=S)O[C@H](COC(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccc(C)cc1	29747763	PMFZESFCGSFNDS-BUZMGHMJSA-N	538.578	3.434	0	40	KGAB	
CC(C)c1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1	44901390	XKPUCFHNDDLQQJ-UHFFFAOYSA-N	502.618	3.411	0	40	KGAB	
COc1c(O)cc([C@H]2Oc3c(c(O)cc(O)c3[C@@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)cc4)[C@@H]3O)C[C@H]2O)cc1O	85935198	JPFCOVZKLAXXOE-DNQXJSMESA-N	592.553	3.298	0	40	KGAB	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	100043095	KOQFCLKBHJBRTB-BQOYKFDPSA-N	569.618	3.054	0	40	KGAB	in-vitro
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)cc1OC	100277721	DCRCRZKELJHXIB-KPURRNSFSA-N	618.647	3.100	0	40	KGAB	
O=C(NCCCCCCNC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	100935020	XYTCFKOBRRPWFH-CLJLJLNGSA-N	576.654	3.500	0	40	KGAB	
CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Sc1nnc(COc2cccc(C)c2)n1C1CCCC1	101575279	QQQQPUYNMIJWOA-HKFGFSCZSA-N	618.709	3.029	0	40	KGAB	
COCCNC(=O)c1ccc(Cn2c(SCC(=O)NCCc3ccccc3)nc3ccccc3c2=O)cc1	102611259	OYZCDRWTBKSWHF-UHFFFAOYSA-N	530.650	3.272	0	40	KGAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1	103000404	RCAQTLXWMKNZCV-UHFFFAOYSA-N	533.628	3.202	0	40	KGAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1	113516483	BTSGSLNWECRSLR-UHFFFAOYSA-N	550.634	3.195	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222645431	JVZGAKGHEPLNEP-QGZVFWFLSA-N	571.481	3.389	0	40	KGAB	
CCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223292689	NOXGSOANTTUKTB-LJAQVGFWSA-N	565.692	3.383	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223309269	CYJDFVZEGGIEOR-SFHVURJKSA-N	530.430	3.042	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223763677	BXBRXXXCYQDKGH-HHHXNRCGSA-N	595.718	3.399	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	224029240	YHFHYUWUPLZSAH-KRWDZBQOSA-N	510.056	3.447	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224498435	IYDALXMMFOQTAZ-IBGZPJMESA-N	585.508	3.289	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225156108	OFVYDCXSSCBEQK-IBGZPJMESA-N	509.072	3.286	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	225198047	LELIQWSNOXFIJP-HXUWFJFHSA-N	525.627	3.062	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225453056	INUCAHFDIBZURO-HNNXBMFYSA-N	530.872	3.340	0	40	KGAB	
O=C(Nc1nc(O)c2ncn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3O)c2n1)c1ccccc1	254794635	HIJNYMIHLOJOED-WBMMKZCBSA-N	595.568	3.125	0	40	KGAB	
CC(C)n1nccc1C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCN(C)CC2)C1	257215221	CPEUOQFAQAMKHL-CVDCTZTESA-N	532.483	3.300	0	40	KGAB	
COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	260902310	ORXBBMBQKABPJJ-LJQANCHMSA-N	524.083	3.347	0	40	KGAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2nnc(C)s2)C3=O)cc1	408682817	HANRVLWUMACQCW-UHFFFAOYSA-N	522.539	3.400	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Oc2ccccc2)cc1	409028500	OBZYAEMUPHRMJF-UHFFFAOYSA-N	523.611	3.318	0	40	KGAB	
O=C1N[C@H]2CCN(CC(=O)N3CCCCCC3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037879407	VCBTYPPLLLWIES-OZNIXHKMSA-N	550.744	3.070	0	40	KGAB	
CO[C@@H](C)C(=O)O[C@@H](C)C(=O)Oc1ccc2c(=O)c(-c3ccc(OC(=O)[C@@H](C)OC(=O)[C@@H](C)OC)cc3)coc2c1	2060999954	DEDSRJVGFPZJNX-XDNAFOTISA-N	570.547	3.204	0	40	KGAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3Cl)c2=O)=C(C(=O)OCC)[C@H]1c1ccccc1Cl	2197145	NPOOUGQXBSIMDJ-LJLZWOEMSA-N	545.444	3.247	0	40	KGAB	
CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)nnc1-c1ccncc1	2391472	ZLERZRKOSVRHAN-UHFFFAOYSA-N	524.632	3.298	0	40	KGAB	
Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C	3216504	GMXKCAIBNVLAKD-UHFFFAOYSA-N	561.664	3.398	0	40	KGAB	
COc1cc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2cc1OC	6136480	OXKMWMAYUHSXKS-MUUNZHRXSA-N	537.624	3.492	0	40	KGAB	
COc1ccccc1CNC(=O)[C@H](C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12	8791467	IUQKPEWTPWWDDM-BDFQYQKBSA-N	508.578	3.468	0	40	KGAB	biogenic
COc1ccc(NC(=O)CN(C)C(=O)C2CCC(C(=O)N(C)CC(=O)Nc3ccc(OC)cc3)CC2)cc1	23074816	CIXKJPXKXHQZHX-UHFFFAOYSA-N	524.618	3.004	0	40	KGAB	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3OC)C(=O)[C@H]21	68581437	RHHIVWFRQKBGHI-LQBKEJDGSA-N	558.587	3.145	0	40	KGAB	
CCCCC[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)O	70691903	VPADLMYMFQCRDN-UIOOFZCWSA-N	557.713	3.273	0	40	KGAB	biogenic
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3cccs3)n2)cc1OC	100276654	MUJCXVBHVVFWAO-CPJSRVTESA-N	554.673	3.227	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]3C2=O)[C@H]2[C@H]4Sc3[nH]c(=O)sc3[C@@]2(C)CC)cc1	101273391	HPNONBOBUBEYER-NHWQDKIOSA-N	555.678	3.261	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C[C@@H]2CCCO2)c1	103080269	QDHZLRTVSAUSDF-IBGZPJMESA-N	540.598	3.437	0	40	KGAB	
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21	103120599	GPRQNTAWHUIEMJ-HNNXBMFYSA-N	541.607	3.201	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(C)cc2C)cc1	108881795	QSGWFTULFSHZHA-UHFFFAOYSA-N	557.694	3.467	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)n2[C@@H](C)COC)c1	150456769	ANPPBNWMUSWFTL-FQEVSTJZSA-N	638.838	3.473	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	222831245	HZUSAEZMJWIOQR-HXUWFJFHSA-N	525.627	3.062	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223438561	HQBIBGLHZXOXLF-HXUWFJFHSA-N	503.665	3.357	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224223036	ZJWDMMSGPBPJFB-QHCPKHFHSA-N	529.659	3.356	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1	224298785	JUDFPKOKFYLVKQ-UHFFFAOYSA-N	573.693	3.114	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2)cc1	224369003	VKTMKPYAOODKSI-UHFFFAOYSA-N	587.720	3.260	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2Cl)cc1	224453652	DPQPGISTHJFPFK-UHFFFAOYSA-N	594.111	3.279	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224569397	LNTNHIDTHGWPAE-OAQYLSRUSA-N	529.581	3.424	0	40	KGAB	
COc1ccccc1OCCNC(=O)CCCN(c1ccc(I)cc1C)S(C)(=O)=O	224835419	SVEWENQJLNJSTG-UHFFFAOYSA-N	546.427	3.350	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224967300	CWGVBLAFGFZPJT-HSZRJFAPSA-N	513.660	3.233	0	40	KGAB	
COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)ccc1OC	225290254	GQBAVXKQNIZRDM-DQEYMECFSA-N	532.630	3.173	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225731837	GVUGIUPCBWBNIF-DEOSSOPVSA-N	501.649	3.296	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)CC1	408558199	ISFUOZLPIKVPPF-UHFFFAOYSA-N	525.421	3.430	0	40	KGAB	
O=C(O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2N2CCOCC2)C1=O	409205789	FSGCSZARCPRRGN-UDWIEESQSA-N	576.425	3.424	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1OC	409406097	AHQGBCAVMXOEIG-UHFFFAOYSA-N	509.628	3.487	0	40	KGAB	
Cc1cccc(C)c1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	835598	FAAJWGZWOBJUKU-HSZRJFAPSA-N	513.641	3.006	0	40	KGAB	
COc1cc(C(=O)Nn2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc(OC)c1OC	2373755	FPUFIQMSODFTMY-UHFFFAOYSA-N	533.566	3.409	0	40	KGAB	
COC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1	6238784	UXTJYUPTFQUANU-UHFFFAOYSA-N	506.536	3.435	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(Cc1ccc(OC)cc1)C(=O)c1snc(C(N)=O)c1N	6462191	WNGIETRNSCZTIG-NRFANRHFSA-N	525.631	3.227	0	40	KGAB	
O=C(NCCNC(=O)c1ccccc1I)c1ccccc1I	8397701	RRWOITWIXNIPRR-UHFFFAOYSA-N	520.108	3.056	0	40	KGAB	
O=C(/C=C\c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1	9391658	BDQOQXPZNXFUQI-HOJOAOLQSA-N	519.579	3.037	0	40	KGAB	
O=C(CN(C1CCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1	13497031	AAOWMCFJYWSXIT-UHFFFAOYSA-N	505.662	3.433	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22802505	DSWIQCVIXIHHHV-HHHXNRCGSA-N	543.628	3.274	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccc(F)cc1	59398494	BTKUFBSAKHBRFU-WQLLJXGDSA-N	500.935	3.320	0	40	KGAB	
COc1ccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)c5ccc(C(C)C)cc5)CC4)nc3s2)cc1	102350465	AAKAKOWJBTZNGV-UHFFFAOYSA-N	539.683	3.457	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222853073	SIQYFVAQAIIIRG-MHZLTWQESA-N	537.682	3.464	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223049595	ATHHXADQIDXIFB-SFHVURJKSA-N	524.481	3.385	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223440448	SQVCQLTZMWVBCY-NRFANRHFSA-N	540.480	3.086	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223968027	AVQFZXTZHFZFOZ-QFIPXVFZSA-N	519.664	3.194	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	224587333	TVZNCLCDLQYTEI-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224654955	XFOKKMIYGRGENO-XMMPIXPASA-N	520.671	3.327	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224935713	AHMOYCFPOQORSA-HSZRJFAPSA-N	529.659	3.200	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225623147	KPXIYPQBXYZFQH-AWEZNQCLSA-N	512.415	3.080	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21)Cc1ccc(Cl)cc1	260749246	UKKBYOKMNJOUEL-XMMPIXPASA-N	528.030	3.212	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	260762416	PSXJXJHJSSJNNR-RUZDIDTESA-N	551.665	3.000	0	40	KGAB	
Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)O2	260924576	IPLLYUBDUINHIJ-KOSHJBKYSA-N	514.625	3.232	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	261010300	UBARCSMOAMWMOL-RTWAWAEBSA-N	503.665	3.410	0	40	KGAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(NC(C)=O)c3)cc2)cc1OC	408584631	SEINCHYVWXCOQV-UHFFFAOYSA-N	527.599	3.201	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)cc3O)c(=O)n2[C@H]1c1ccc(C)cc1	408822542	CDMUVSDCOVDJTP-KEBMYNNESA-N	529.412	3.280	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(OCC(=O)OC)c(OCC)c4)c(=O)n32)cc1OCC	408937641	HBNAOJMAEWWHSX-ZFWDJNJRSA-N	722.554	3.371	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409085470	SGQCCIWVALQTKO-RTOMEVGKSA-N	632.533	3.398	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@H]1c1ccc(F)cc1	409170932	XEXCSGSWNGUUTJ-IWOMQAHVSA-N	627.694	3.312	0	40	KGAB	
Cc1ccc(C(=O)COC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1	409178101	KOGRTOUZARIXTR-SFHVURJKSA-N	512.367	3.127	0	40	KGAB	
COc1cc(C(=O)O[C@H](C(=O)Nc2cccc(C)c2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O	409381861	KESNSGAXPOQSME-RRPNLBNLSA-N	623.567	3.337	0	40	KGAB	
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[C@H](O)[C@]1(C)O	2048392589	OSKAZZUZQORABG-MDVYJCLBSA-N	659.817	3.276	0	40	KGAB	
COc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC	933223	PLEYRTSCSGAMIU-UHFFFAOYSA-N	504.630	3.345	0	40	KGAB	
CCOC(=O)c1c(SCc2cc(=O)[nH]c(=O)[nH]2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O	1651734	MGCLFNHMMTWBRI-UHFFFAOYSA-N	508.581	3.203	0	40	KGAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)O)cc4)c(=O)n32)c1	2049476	YXDVIYWBWCGEDY-KLKBWYFJSA-N	555.612	3.346	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc3ncccc3c2)c1N	6446171	RRDCEVKOQCWMNO-RDPSFJRHSA-N	544.637	3.051	0	40	KGAB	
COc1ccc([C@H](C(=O)NCCC(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c(OC)c1	13030487	HRQIBDLBAAVNSN-KDYSTLNUSA-N	523.634	3.360	0	40	KGAB	
CCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21	20150795	XBGNYUNJAADSPP-TVQWTUMOSA-N	508.571	3.459	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c(OC)c1	38145786	OUYNCBCZMYOCIR-NGQVCNFZSA-N	586.649	3.477	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccccc2OC)cc1	59982176	UQVXVVZWQOLTBQ-SFHVURJKSA-N	532.640	3.180	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C	103014624	MGPJJKQOIJPXED-UHFFFAOYSA-N	565.714	3.230	0	40	KGAB	
CO[C@@H]1[C@@H](OC(C)=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@]3(O)C2)[C@@H]1OC(C)=O	123352194	QTKBDFJFNUTVKR-AOPFDYPGSA-N	634.763	3.367	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222790674	RRFZFXSBFKMBLV-OAQYLSRUSA-N	569.680	3.379	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)s1	222886700	GKCHMUIWXCKIHV-GFCCVEGCSA-N	539.488	3.291	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223422348	JGDHEJKUQYJIHA-AREMUKBSSA-N	539.654	3.453	0	40	KGAB	
Cc1ccc2c(c1)O[C@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)CN2S(=O)(=O)c1ccccc1	223871781	DZYCMSNYKCECTJ-UUOWRZLLSA-N	514.625	3.232	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223961477	DQXWOFYLUQQTFA-QHCPKHFHSA-N	549.690	3.202	0	40	KGAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	224068838	CLVPYEPIZMYMSJ-JOCHJYFZSA-N	523.655	3.486	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2ccc(C)cc2)cc1	224211886	LGHXCXOOMQVLBM-UHFFFAOYSA-N	575.709	3.035	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224498521	UVEAEVOTRFATJF-SFHVURJKSA-N	512.415	3.081	0	40	KGAB	
O=C(NCc1cccc(CN2CCOCC2)c1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	224737156	ZNDIAEHRJWXVAU-UHFFFAOYSA-N	550.519	3.140	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224939051	SNCFNZSKQYSRSB-FQEVSTJZSA-N	531.675	3.336	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225349613	OCABTPGEVXJBST-IBGZPJMESA-N	526.442	3.472	0	40	KGAB	
CC(=O)O[C@@H]1C[C@@]2(C)C3=CC[C@@]4(C)[C@@H]5[C@H](O)[C@@H](O)[C@@H](C(C)C)[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@H]2C(C)(C)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	253532640	IFFDZLRWLNUFOX-OBISFZQASA-N	678.904	3.332	0	40	KGAB	biogenic,in-vitro
COc1ccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NCC(C)C)cc1	260921148	SVEZYIROGQFLSR-OAQYLSRUSA-N	503.665	3.285	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260934006	XMMAYCGSJVXTNA-GOSISDBHSA-N	510.056	3.304	0	40	KGAB	
CCOc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1	408682304	KTHBDBBUDOJSIW-PAIGMYNKSA-N	510.546	3.459	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408883424	PRLOTJBJNQTJOC-ZRELAVNMSA-N	558.012	3.188	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(N)=O)c(OCC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408908802	SCNOLMHOABYVPW-MLJBDGAYSA-N	721.570	3.073	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	409018036	PSIMABGTBYQUGU-HDWLGTTHSA-N	587.448	3.033	0	40	KGAB	
COc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccc(C)cc2)cc1OC	409025650	VVPNIONPVFGNAV-UHFFFAOYSA-N	567.664	3.281	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409033248	OJIWQNWDNSWHLN-AOLPSBPOSA-N	587.050	3.108	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)c2=O)=N1	409175582	SMVPDUPUMPOWJY-FQWZWQHVSA-N	640.158	3.478	0	40	KGAB	
CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1	409348428	PFTIEZZQQWZAJI-LJQANCHMSA-N	536.658	3.301	0	40	KGAB	
CN1CCCN(C(=O)CCc2ccc3c(c2)CN(Cc2ccccc2)CC(=O)NCCCCCO3)CC1	643576291	VORYNSFWKFOQHP-UHFFFAOYSA-N	506.691	3.464	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC3CCCCC3)c3ccc(C)o3)n2)o1	888395	IVGUHSBFUFZPOT-YKSBVNFPSA-N	510.595	3.341	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(Cc1cccc(OC)c1)C(=O)c1snc(C(N)=O)c1N	6462115	KQPQYJUCZBMVOG-HXUWFJFHSA-N	513.620	3.423	0	40	KGAB	
COc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccc(O)cc4)CC3)c(=O)[nH]c2c1	20080283	UXLUYMFZTPSXMH-HHHXNRCGSA-N	523.597	3.189	0	40	KGAB	
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)[C@@H](OC(C)=O)[C@H]5O[C@]54[C@@H]3CC[C@]2(O)C1	31623363	OASAOOVBBYOWMZ-PKDQMKHPSA-N	500.588	3.486	0	40	KGAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC	59837549	MYELLPMHAUPNAN-UHFFFAOYSA-N	601.747	3.038	0	40	KGAB	
O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C(=O)N1c1ccc(Br)cc1	102988135	YMJZFYIWFQRIAT-QFIPXVFZSA-N	528.428	3.241	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(N2C(=O)/C(=C\Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3C2=O)c1	103005349	LBBZKJNXUYTUKF-ULJHMMPZSA-N	554.650	3.005	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2Cl)cc1	223255630	HTHWLTPTMHBUHU-SANMLTNESA-N	558.100	3.496	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2OC)c2ccc(C)cc2)cc1OC	223717235	ZBPRPGGRWDRFBK-UHFFFAOYSA-N	514.600	3.411	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224138675	KJPSZMZGSJBWHL-HSZRJFAPSA-N	529.659	3.090	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224175564	IISCPEVUPCCOEG-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224554257	BLJUMCWPPWPYAC-RUZDIDTESA-N	573.712	3.489	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224698081	JVTJCQKQZMJHLZ-AHRSYUTCSA-N	504.425	3.032	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224797172	XWNLLXVWUYZSJD-QGZVFWFLSA-N	508.040	3.252	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225375111	LUXAYCLWOYNHIK-ZWKOTPCHSA-N	510.056	3.301	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225503441	YZEFXBYAAIUMIH-GBXCKJPGSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2c(OC)cccc2OC)C2CCCCC2)cc1OC	226012980	ZYUXXOITMNBBIY-UHFFFAOYSA-N	506.621	3.361	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)Cc2ccc(Cl)cc2)c(C)c1	226043748	BERGXVUVGUWADN-UHFFFAOYSA-N	508.069	3.483	0	40	KGAB	
COc1ccc2c(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	257252749	JVZXGIAJPQJJRQ-GQHGPVMZSA-N	524.614	3.448	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	260857050	GNTBFBPWHGVHLD-QGZVFWFLSA-N	570.506	3.174	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	260873194	BGMRWIFMIKQTSW-MBSDFSHPSA-N	507.628	3.322	0	40	KGAB	
COC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1I	408551144	LKCAHPXNEKUNLQ-RIYZIHGNSA-N	656.236	3.106	0	40	KGAB	
COCCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)c(C)c3)cc2)C1	408576447	HDPPXJKUEAABIX-KRWDZBQOSA-N	518.408	3.281	0	40	KGAB	
CCOC(=O)c1c(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)sc2c1CCC2	408613775	YCZGJJYKPKLBIP-UHFFFAOYSA-N	548.424	3.423	0	40	KGAB	
Cc1ccc(CN(CC(=O)NCCCn2ccnc2)S(=O)(=O)c2ccc(Br)cc2)cc1	408620742	LJPQWVXGMCVMOJ-UHFFFAOYSA-N	505.438	3.351	0	40	KGAB	
CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)c2)CC1	408702629	MWHRUVROUWAWEA-UHFFFAOYSA-N	500.042	3.409	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1	408870337	SQCAXWHKLHHRLM-SCRHHBKZSA-N	566.632	3.059	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC(=O)OC)c(OC)c4)c(=O)n32)cc1OCC	408939534	SWAVVBLSHSWLPZ-UTWPHBJQSA-N	617.076	3.029	0	40	KGAB	
CCOC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OCC	409202859	SSZUMXUWEYAWGX-GIJQJNRQSA-N	564.364	3.460	0	40	KGAB	
COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1Cl	409236143	DLJXEGALNFAAQK-CXUHLZMHSA-N	508.314	3.085	0	40	KGAB	
CNC(=O)[C@H]1Cc2ccc(cc2)NC(=O)[C@@H](NC(=O)c2ccnn2C)Cc2cc(ccc2Cl)-c2cccc(c2)CCC(=O)N1	584905164	CEFRORFLEYHRHI-IZLXSDGUSA-N	613.118	3.440	0	40	KGAB	in-vitro
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)cc1OCCCN1CCCCCC1=O	585282059	XBROCSCPFAZDFR-YTMVLYRLSA-N	530.637	3.383	0	40	KGAB	
CC(C)[C@H](N)C(=O)N[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1	888085189	JJZMZBZVLFGIEU-DSYNPFFXSA-N	524.687	3.442	0	40	KGAB	
Cc1c(Cl)cccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	835611	MHHMGFNELRUAJY-QHCPKHFHSA-N	534.059	3.351	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cccc(F)c1	903548	BDQJAOLCVWXLQP-NRFANRHFSA-N	510.570	3.367	0	40	KGAB	
CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)C[C@H]2CCCO2)cc1	918975	FNUZRDLXXUBFHT-HXUWFJFHSA-N	530.599	3.092	0	40	KGAB	
CC(C)C[C@H](C(=O)N1CCOCCOCCN(C(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)CCOCCOCC1)N1C(=O)c2ccccc2C1=O	4018420	DJYCOPLYAFDRMC-KKLWWLSJSA-N	748.874	3.145	0	40	KGAB	
COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)c1cccs1	4277829	SIAGQANZYLXCQU-XZOQPEGZSA-N	550.637	3.016	0	40	KGAB	biogenic,in-vitro
CC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(O)c1	6074467	PAIFQEQKNOPICC-GOSISDBHSA-N	501.996	3.486	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@H]1c1cccs1	8424719	LTQINUYSWPSMNB-BXBHGGAKSA-N	505.415	3.328	0	40	KGAB	
O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@H](O)COCc2ccc3c(c2)OCO3)CC1	8431509	OCWDPVFDNZNHQI-QFIPXVFZSA-N	502.567	3.454	0	40	KGAB	
COc1ccc(OC)c(CCNC(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)c1	9831384	VHVSWQKNAONNHU-UHFFFAOYSA-N	511.582	3.401	0	40	KGAB	
O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)NC(=O)c1ccc(OC(F)F)cc1	12531194	LQXHQFWYAZXLQX-SFHVURJKSA-N	502.495	3.190	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](CC)c3nnnn3Cc3ccc(OC)cc3)cc2c1	13496030	AXMGIHDQQGMGQK-RUZDIDTESA-N	506.607	3.306	0	40	KGAB	
Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1C	19826609	DTABFTFGBITGHU-ZEQKJWHPSA-N	517.609	3.361	0	40	KGAB	
CCCCOC(=O)c1ccccc1OC[C@@H](O)CN1CCN(C[C@H](O)COc2ccccc2C(=O)OCCCC)CC1	29748077	JDOXDNBADICKCS-UIOOFZCWSA-N	586.726	3.398	0	40	KGAB	
CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	34760701	NGEXSIIELGDOSF-LJQANCHMSA-N	504.012	3.463	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1	59833946	CYWDHGSFPKYUIU-NRFANRHFSA-N	558.609	3.036	0	40	KGAB	
O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59852256	ANEOOBWBAJPYNA-UHFFFAOYSA-N	555.722	3.241	0	40	KGAB	
COc1ccc(CN(C)C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC	59853138	STUZUWNMUJZVIL-UHFFFAOYSA-N	530.574	3.468	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1	59930038	STFROXISOAQGNS-XMMPIXPASA-N	540.594	3.187	0	40	KGAB	
Cc1ccccc1N(C(=O)Cn1nnc(-c2cccs2)n1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(O)cc1	100329938	ZNCNHRXONTXOON-PXDATVDWSA-N	532.626	3.485	0	40	KGAB	
CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2cc(S(N)(=O)=O)ccc21	100873628	RVCKCKQHLXQMIW-SGEDCAFJSA-N	596.797	3.431	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3cc(Cl)ccc3N3CCN(C)CC3)c2c1	103040842	JAKJNGTUJGUVBK-UHFFFAOYSA-N	532.066	3.216	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O	223022636	VXIQQLWORRKZEB-INIZCTEOSA-N	500.393	3.379	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223242058	OVPMJVZWFPIFRH-KJNZLNQQSA-N	518.452	3.422	0	40	KGAB	
COc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1	224369024	JAPIJLYWJLPBNZ-UHFFFAOYSA-N	511.438	3.195	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	224425851	ITEOQJUYLWTQDJ-HXUWFJFHSA-N	570.133	3.111	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224756066	UINJJDUCOXQVJX-SFHVURJKSA-N	524.481	3.467	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224756936	JJGBHTPDVPDCPL-OAQYLSRUSA-N	507.628	3.180	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260816414	USKRTDFUCSUISX-HXUWFJFHSA-N	561.701	3.345	0	40	KGAB	
CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCC(=O)O)c(OCC)c2)C1=O	409010467	KPMQIUFQWJXXRN-CEITULEQSA-N	549.339	3.141	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032552	JXAXSRBYSVPJSY-RLFCKUQXSA-N	631.103	3.419	0	40	KGAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(OC)c(OC)c3)c2=O)=N1	409049460	QZPHGUWNAUTHKT-FNGUVFISSA-N	590.439	3.420	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)Nc5ccc(C)cc54)c(=O)n32)cc1	409122050	YKZKCBAPSKFNEY-AYWGPLOBSA-N	517.607	3.216	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	409154209	NADYTBSUGPDORM-YLKQWKBVSA-N	644.750	3.401	0	40	KGAB	
CN1CCC(NC(=O)c2cnc(Nc3cccc([C@@H]4CN(C(=O)OC(C)(C)C)CCO4)n3)s2)CC1	643550868	QHBUECFLRNTHHY-SFHVURJKSA-N	502.641	3.414	0	40	KGAB	
O=C(COc1ccc(Cl)cc1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578188	PLLOCSRTIFGEAV-IZZNHLLZSA-N	560.091	3.064	0	40	KGAB	
Cc1nn(C)c(C)c1/C=C/C(=O)N1CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(=O)c2ccccc2F)CC1	643586560	QDHPFBJTYVEVHZ-COWAIHHFSA-N	602.748	3.124	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCN3CC(=O)Nc4cc(-c5ccc(F)cc5F)ccc4OC[C@H]3C2)cc1	1772594657	FMYWUVFZWHUVDM-LJQANCHMSA-N	529.565	3.346	0	40	KGAB	
CC(=O)Nc1cccc(NC(=O)CN2CC[C@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)c1	2037879271	KAPRLEKPHYMJJP-NPBSGPTKSA-N	601.748	3.265	0	40	KGAB	
CC(C)[C@H](N)COc1cc(Cl)ccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C	2037879780	PPZDMUMPWHVCQZ-GIWBLDEGSA-N	504.027	3.269	0	40	KGAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)c(OC)c1	635691	FQFOZAPGTSKIET-QHZSLAKNSA-N	580.659	3.386	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)o1	888635	BNUAEQPOJXPQIF-RDPSFJRHSA-N	522.537	3.039	0	40	KGAB	
Cc1ccccc1N1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2C1=O	3337695	OVJRTYYAMAXHSM-LJQANCHMSA-N	577.615	3.001	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NC[C@@H]1CCCO1	12887180	LZHWTBSLFVCYEU-FVEFYNANSA-N	514.626	3.464	0	40	KGAB	biogenic
CCOC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)sc2c1CC[C@H](C)C2	13139869	PJUHXAKHKFWCFH-AWEZNQCLSA-N	510.609	3.462	0	40	KGAB	
CCOC(=O)C1CCN([C@@H](c2cc3ccc(OC)cc3n3nnnc23)c2nnnn2C2CCCCC2)CC1	13513726	IABBEQNFSQFIAL-QHCPKHFHSA-N	519.610	3.142	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(Cc2ccccc2Cl)CC1	20083212	UTUKLZXXBJDCHM-RUZDIDTESA-N	522.053	3.338	0	40	KGAB	
COc1ccccc1NC(=O)N(CCCN1CCOCC1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O	20109241	JBVOEPIXOFDDIZ-UHFFFAOYSA-N	510.591	3.310	0	40	KGAB	
Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1	32988921	KVVPKAOJSMRXHT-UHFFFAOYSA-N	520.655	3.212	0	40	KGAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1OC	38145140	JNAYNUFGCHVKIP-QHCPKHFHSA-N	549.609	3.135	0	40	KGAB	
Cn1c(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c(O)c1CN1CC=C(c2ccc(F)cc2)CC1	85876788	GKZMRJMHDYDIGH-OFNKIYASSA-N	516.617	3.300	0	40	KGAB	biogenic
COc1ccccc1-c1nnc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)s2)s1	97961694	GGAJDFQYIPYUEV-UHFFFAOYSA-N	591.722	3.299	0	40	KGAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2C)cc1	100093531	GARDZNMNCAHDQP-UHFFFAOYSA-N	529.640	3.377	0	40	KGAB	
COc1ccc(S(=O)(=O)N(c2c(C)cnn2-c2ccccn2)S(=O)(=O)c2ccc(OC)c(F)c2)cc1F	101183338	CDCVDOFSFBPXSI-UHFFFAOYSA-N	550.565	3.455	0	40	KGAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	215984464	HVUOGZLNALNIBU-HXUWFJFHSA-N	538.051	3.423	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(F)cc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1	222860692	WAAFJMGPLIGJRS-OAQYLSRUSA-N	541.645	3.330	0	40	KGAB	
COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1	223532636	PPWIKBLCZDAFJF-WJOKGBTCSA-N	561.679	3.473	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223895175	ASSPZRYBQFAGDE-GOSISDBHSA-N	515.607	3.227	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224262696	AGVPFVQPVOQDKX-QGZVFWFLSA-N	524.039	3.024	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2OC)cc1	224372223	BDVCFLYGEISEBP-UHFFFAOYSA-N	617.746	3.269	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccc(Br)c2)cc1	224439091	YDFKLXIJGABAJY-UHFFFAOYSA-N	652.589	3.169	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	224624154	VHCAMTCXOGBRPH-SFHVURJKSA-N	510.056	3.447	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3cccc(CN4CCOCC4)c3)Oc3cc(C)ccc32)cc1	224740673	DTOKELDQRBSZSG-NDEPHWFRSA-N	535.666	3.408	0	40	KGAB	
COc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1CN(C)S(=O)(=O)c1ccccc1	224773060	QAZDKFQSGQOBIE-UHFFFAOYSA-N	509.628	3.487	0	40	KGAB	
COc1cccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260768141	WDBPSFRDEWZYKY-LJQANCHMSA-N	507.628	3.322	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	261024793	WKTPKOKGBLHMIS-MOPGFXCFSA-N	507.628	3.241	0	40	KGAB	
COc1ccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC[C@H]2CCCO2)cc1	408576050	MCPFXCAESWBZRH-GOSISDBHSA-N	515.364	3.030	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)ccc1O	408936802	GCSXZLQYXCRDRV-IYMWYRQMSA-N	514.987	3.175	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409045954	QIBYXXLLHBHVLQ-ZDZYTSRMSA-N	575.643	3.230	0	40	KGAB	
CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3CC(=O)OC)cn(CC(=O)NCc3cccs3)c12	409141673	JLRGQMJTHXKPTO-JAIQZWGSSA-N	510.641	3.154	0	40	KGAB	
Cn1c(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c(O)c1CN1CCC(c2ccccc2)CC1	504720302	KBOBXMLETVQISR-QPPBQGQZSA-N	500.643	3.252	0	40	KGAB	biogenic
COc1ccc(NC(=O)C[C@@H](c2ccc(OC)c(OC)c2OC)c2c(O)oc(C)cc2=O)cc1-c1nn[nH]n1	888089471	FWIOJQAGWYFFFG-INIZCTEOSA-N	537.529	3.029	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	708765	UPHOQMBMPCKAGK-XQJRBFNUSA-N	559.438	3.284	0	40	KGAB	
COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N23)cc1	2968633	RFPGYOFVOQDLBB-JOCHJYFZSA-N	571.615	3.461	0	40	KGAB	
O=C(C[S@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1cnc2ccccc2c1)Nc1ccc2c(c1)OCO2	6475214	NHFYAJYEFSTKOV-LDLOPFEMSA-N	550.637	3.133	0	40	KGAB	
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1OC	8680716	UMHDHAMBFMHTRL-OAQYLSRUSA-N	502.999	3.217	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(C)o2)c(OC)c1	12715273	JBWNXWUYKHPFAM-LJQANCHMSA-N	515.592	3.046	0	40	KGAB	
CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)n(CCOC)c12	60135534	BSLRJZYKYMAXSH-GUBHCJHISA-N	533.672	3.287	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN(CCN3CCOCC3)c3ccccc3)C2)cc1	67878679	OIYGLXPCVFIOCH-ZEQRLZLVSA-N	545.702	3.026	0	40	KGAB	biogenic,in-vitro
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222805451	KEMHRVVEBAOQJT-NRFANRHFSA-N	539.654	3.204	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222843835	NJNHCTBEMTYDPG-CQSZACIVSA-N	535.972	3.297	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222865400	PAEOWANIZRKMMQ-HHHXNRCGSA-N	551.665	3.050	0	40	KGAB	
Cc1[nH]c(C)c([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1I	223170838	MUMDWSXEUNECML-PMACEKPBSA-N	525.460	3.326	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1C(=O)N1CCOCC1	223595162	MNCIUYVXOIRDCH-UHFFFAOYSA-N	528.631	3.336	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223633388	YNOPJPFRDVQDDY-JOCHJYFZSA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224875911	YZMXTLPATIUPMX-IBGZPJMESA-N	507.628	3.324	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225703530	WJGQRDHFUBZGLJ-LJQANCHMSA-N	553.523	3.251	0	40	KGAB	
CN1CCN(C(=O)C[C@@]2(COc3ccccc3)CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)CC1	257246870	IWEWXWDFIUJYNX-VWLOTQADSA-N	550.519	3.463	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260765861	FRXHMZUJEMJEGJ-HXUWFJFHSA-N	501.649	3.327	0	40	KGAB	
COc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260918077	SJMVCBUPWXHAMM-OAQYLSRUSA-N	503.665	3.431	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)ccc1Br	408685325	LIRIFDRQUJABCR-MRXNPFEDSA-N	501.333	3.328	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccc(F)cc1	408768005	BDFZSLOFEVXURM-ZMUHTPIZSA-N	517.376	3.406	0	40	KGAB	
Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)n2C)C(C)C)c1	409358459	UMPOECXXWVGSKA-DEOSSOPVSA-N	550.685	3.454	0	40	KGAB	
C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3nc4ccccc4n(C)c3=O)CC2)C(=O)N1	643562352	JFRMJJAPCHXHIN-FQEVSTJZSA-N	502.615	3.466	0	40	KGAB	
CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)Cc3csc(NS(C)(=O)=O)n3)Cc3ccccc31)N2Cc1ccccn1	643567478	HIZZCUITLJDZSH-LOSJGSFVSA-N	582.752	3.271	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H]2CC(=O)N[C@@H](CC(C)C)C(=O)N(C)CCCCCCOc3ccccc3C(=O)N2)cc1	1615158378	MDKAWYOQGBHNNY-SVBPBHIXSA-N	580.726	3.442	0	40	KGAB	
COC[C@@]12CC[C@H](OC)[C@@]34[C@H]5C[C@]6(O)[C@H](OC)CC[C@H](O)[C@@](C)([C@H]5[C@H]6OC(=O)c5ccccc5)[C@H]([C@H](OC)[C@@H]13)[C@H]4CN(C)CC2	2060999909	OSOKHVIUAUBKGK-PRDABTPISA-N	627.819	3.410	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccccc1OC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	1374823	DSFMPXRGGLBMNL-JOCHJYFZSA-N	548.600	3.011	0	40	KGAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1Cl	1789802	HTOBCWKEKUJSMZ-CVGPFBNFSA-N	529.014	3.095	0	40	KGAB	
CCC(=O)Oc1cccc(N2C(=O)[C@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3cccc(OC(=O)CC)c3)C(=O)[C@H]42)c1	4428135	XVISMBYXNPWKBF-DTFWHLCLSA-N	542.544	3.045	0	40	KGAB	
O=C(NC12CC3CC(CC(C3)C1)C2)[C@@H](c1csnn1)N(Cc1cccnc1)C(=O)CN1C(=O)c2ccccc2C1=O	8695983	IOVGRSSECRUCMD-BESJGBPWSA-N	570.675	3.384	0	40	KGAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)c1	20487258	QUQXTGOJJOTEKU-UHFFFAOYSA-N	520.608	3.186	0	40	KGAB	
CC[C@@H](C(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC)N(c1ccc(Cl)cc1)S(C)(=O)=O	20493707	NPBSKFJOELYNKE-IBGZPJMESA-N	518.057	3.219	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1	22516893	XDKJUQKXVODTKO-UHFFFAOYSA-N	521.661	3.215	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1	34930280	BBNJMLBQFTUUIM-XOYGFPHKSA-N	507.568	3.494	0	40	KGAB	
O=C(NN1C(=O)[C@@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21)C1CC1	98002709	MVUDCMMCGVRFOA-RGMRCXJASA-N	516.189	3.333	0	40	KGAB	
CCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)C[C@@H](NC(N)=O)c3ccccc3C)C2=O)cc1OC	98005571	WGNCCVOXGKKGTE-VZMFNRANSA-N	526.615	3.355	0	40	KGAB	
COc1cc(CN2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc(Br)c1O	98045247	YSLDXXPYHUAAGK-UHFFFAOYSA-N	546.462	3.448	0	40	KGAB	
O=C(O)c1cc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc(O)c(C(=O)CO)c4)C5=O)cc3C2=O)ccc1O	100531212	XQRWFPJIWHSTKM-UHFFFAOYSA-N	578.489	3.239	0	40	KGAB	
CCn1cc(C(=O)N2CCC(N3CCCCC3)CC2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	102920699	BDGXIVNADXATOO-UHFFFAOYSA-N	542.750	3.121	0	40	KGAB	
COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	106386406	CSSFZSSZXOCCJB-VWEWBFCZSA-N	548.567	3.159	0	40	KGAB	
COC(=O)Cn1c(=O)c(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)c(N)n(Cc2ccccc2)c1=O	150388809	XLJSVGSBEBKSKH-UHFFFAOYSA-N	631.736	3.225	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223016928	UIHNPWMYDAQJFR-QGZVFWFLSA-N	568.490	3.277	0	40	KGAB	
CCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223117225	NCEJCRMCBYIZHB-HSZRJFAPSA-N	508.084	3.478	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223218668	CCEUOEUOMQEGCA-KRWDZBQOSA-N	524.039	3.168	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	260801730	QKQANNUAHADMIZ-GOSISDBHSA-N	533.622	3.187	0	40	KGAB	
CCN(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1cc(C)ccc1C	260830802	SBSRQZROPFJOOB-AREMUKBSSA-N	535.666	3.467	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	260864305	ADEIZPNEGNIBRP-PMACEKPBSA-N	506.644	3.079	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	260967281	LZCVKIYDRWHHNM-VQTJNVASSA-N	519.664	3.192	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(Br)cc1OCC(=O)OC	408551151	LNGDFJCRXCVVRK-RQZCQDPDSA-N	527.393	3.058	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1	408694934	KKOAETMSFHELOF-CQSZACIVSA-N	512.660	3.045	0	40	KGAB	
O=C(CN1C(=O)N/C(=C\c2cc(Br)c(I)o2)C1=O)Nc1ccc(F)cc1	408952586	LXFAVIPBMSTLOK-SDQBBNPISA-N	534.079	3.317	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccccc1OC	409097447	MICSXNCLDXPMKH-IRJAOGCJSA-N	557.676	3.103	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1	409260071	KGJXGBDXVHBRJP-BWAHOGKJSA-N	647.714	3.329	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(O[C@H](C)C(=O)O)c(Br)c3)C2=O)o1	409398024	BAMFAASKLQBQPC-UGHKADQRSA-N	527.711	3.427	0	40	KGAB	
CCc1nccn1CCCOc1ccc(CN2CCN(C(=O)COC)C[C@@](O)(COc3cc(F)cc(F)c3)C2)cc1OC	585275090	WDGIVJNAMIJAAD-WJOKGBTCSA-N	602.679	3.302	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)c(C)c3)C2)ccc1OCCn1cc(C)cn1	585281160	FMZLRXIXTNMLFG-PMERELPUSA-N	536.673	3.370	0	40	KGAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)COc3ccccc3C)CCO2)ccc1Cl	585284867	JVKYIVVRBPTFHH-MUUNZHRXSA-N	530.065	3.176	0	40	KGAB	
CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOCc2ccccc2Cl)CCC(=O)N[C@@H](Cc2ccccc2)C1=O	643580608	PQYSNEPSIRNSLG-NSOVKSMOSA-N	621.134	3.130	0	40	KGAB	
CC(C)c1ccc2c(c1)OCCC1(CCN(Cc3cccc(F)c3)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O	1548890577	UAGIEBAEDUJOAI-RPWUZVMVSA-N	545.677	3.007	0	40	KGAB	
CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C	1903858776	RAQNTCRNSXYLAH-MFBIAOERSA-N	638.883	3.296	0	40	KGAB	
O=C(CN1CCO[C@@]2(CC=CCc3ccccc3OCCNC2=O)C1)Nc1ccccc1C(F)(F)F	2037884920	IKNLXLHVJUZZCI-VWLOTQADSA-N	503.521	3.413	0	40	KGAB	
COCCNC(=O)[C@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1C	6195234	SYBZSUFLWCUKDN-QHCPKHFHSA-N	532.626	3.140	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@H]1c1ccccc1	8767105	SFACYNHERXFXKP-CEIJNUMJSA-N	554.672	3.280	0	40	KGAB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc3nccs3)cc1)C2=O	12520840	UJEJDKPBVLHCLC-JLCFBVMHSA-N	505.622	3.019	0	40	KGAB	
CCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1	13101671	JIEYYYGZLRFRIC-LNLFQRSKSA-N	509.024	3.440	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1	19941608	IJUQMFNNFPGFLG-JYFHCDHNSA-N	505.667	3.350	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4OC)CC3)cc2c1	22866554	CNJWFXZUNUXIKZ-RBJSKKJNSA-N	543.672	3.172	0	40	KGAB	
CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)n1	39909488	MJNPGQSGVYNMEG-SFHVURJKSA-N	528.096	3.441	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	60016030	HPUVIOBUOLAQQA-UHFFFAOYSA-N	535.619	3.355	0	40	KGAB	
COc1ccc(N(CCCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)S(C)(=O)=O)cc1Cl	60018548	WHFOKOIXDXVCNV-UHFFFAOYSA-N	560.094	3.327	0	40	KGAB	
CCOc1ccc(N2C(=O)NC(=O)[C@](Cc3ccc(C)cc3)(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1	70670136	STOQBZCABIRZJT-XNSHOJTPSA-N	554.647	3.487	0	40	KGAB	biogenic
COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2C)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1	100341410	RLOHMAMYKOKNNA-FREGXXQWSA-N	605.713	3.256	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	100721781	OAKJQHNPMCZGAT-AQIZGWBQSA-N	536.606	3.131	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	103603320	FQHZZTNQASXSIL-RPISRQAYSA-N	594.671	3.364	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(OC(C)C)cc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170621341	USEQJURBTPVLOL-JZVHMONDSA-N	616.616	3.067	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223168221	LWZYHIKMSSHJOS-GOSISDBHSA-N	516.447	3.321	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223220703	MWQHEGJBFLZFMX-GOSISDBHSA-N	538.066	3.211	0	40	KGAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224073816	KVYDKBBBFBSPQV-GOSISDBHSA-N	524.481	3.119	0	40	KGAB	
Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1S(=O)(=O)Nc1ccccc1	224299398	YKRUPKNTBACRTH-UHFFFAOYSA-N	543.667	3.389	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224666570	LOIBLTCHLQUCSM-HXUWFJFHSA-N	518.655	3.305	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224899995	LFGPUZRRKCQRSC-QHCPKHFHSA-N	547.674	3.160	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225190207	ZDOILEIFSHELMF-OAQYLSRUSA-N	520.671	3.389	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225402498	YANXDPSUUUGOFE-VQTJNVASSA-N	547.674	3.302	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)cc(C(=O)OC)c1	408700745	LFRAVCOSVBPENA-SFHVURJKSA-N	532.615	3.431	0	40	KGAB	
CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OC	409221997	ARSGICFMFXSCNU-UDWIEESQSA-N	500.529	3.321	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)cc1OC	409309075	BAVGSLKWLUMSBP-UHFFFAOYSA-N	539.610	3.010	0	40	KGAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CN(C(=O)CCCc3ccncc3)CCO2)ccc1Cl	585285570	LNTVAAWPOKIWOH-HHHXNRCGSA-N	516.038	3.292	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccc(F)cc1	903556	YNHXUUIEYSECMC-NRFANRHFSA-N	510.570	3.367	0	40	KGAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCc3ccccc32)cc1	913184	VNWGPURGFCCDHB-SANMLTNESA-N	508.538	3.452	0	40	KGAB	
CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)c2C(N)=O)C1	3007067	VHHRDEQYUUWXHH-UHFFFAOYSA-N	504.678	3.431	0	40	KGAB	
COc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCc2ccccc21	3362271	AGPQXWMANVJXFQ-UHFFFAOYSA-N	538.578	3.039	0	40	KGAB	
CCCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)NCc3ccc4c(c3)OCO4)[C@H](O)CC[C@H]2[C@]1(C)CO	4236688	ZLVQUMWIETWGHR-YWBXUMBASA-N	504.624	3.112	0	40	KGAB	biogenic,in-vitro
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1	4461185	PTTZTCUDOYALKP-VTAYSDJUSA-N	570.623	3.408	0	40	KGAB	
O=C(O)C[C@@H](NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	5030913	USXKMIMHKQJFIE-JWQCQUIFSA-N	562.575	3.118	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(O)cc2)cc1	6134528	LPMCXZWBFBYTAQ-NRFANRHFSA-N	511.604	3.089	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1	6601453	FNHZMOIODIHKPJ-OFNKIYASSA-N	537.642	3.215	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccc(C)cc2)n1	6820988	HVTPLEZMHYFVCW-JOCHJYFZSA-N	504.591	3.243	0	40	KGAB	
CCOc1ccccc1N1C(=O)[C@H]2C3C(C(=O)OC)=CC(Br)([C@@H]2C1=O)[C@@H]1C(=O)N(c2ccccc2OCC)C(=O)[C@H]31	8403139	SPYWZTMYLFFYMB-LGGGRKAFSA-N	623.456	3.272	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1	22838635	AGHBEEQZTUUYLO-UHFFFAOYSA-N	514.431	3.485	0	40	KGAB	
CCOc1ccc(CCNC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1OCC	38140768	WQDQHHINFFPIKJ-UHFFFAOYSA-N	546.686	3.404	0	40	KGAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	59651262	MIHFYUJFWWUQNJ-UHFFFAOYSA-N	543.667	3.158	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1OC	100335732	QRBDQJVUJNRGAM-KCWXNJEJSA-N	573.606	3.247	0	40	KGAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2nc3ccccc3n2C)cc1	100338031	RBSUOVOQOJMJMY-DFHRPNOPSA-N	553.623	3.396	0	40	KGAB	
Cc1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5ccc(S(=O)(=O)N6CCCCCC6)cc5)CC4)nc32)cc1	100445953	XLEOYATUEOYQCU-UHFFFAOYSA-N	625.777	3.417	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)cc2)cc1	103096139	DPWVEYWTMFUYMZ-MPCDZSKCSA-N	545.658	3.333	0	40	KGAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	108129645	WOERARBRHJEECD-NTUHNPAUSA-N	539.614	3.162	0	40	KGAB	
Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)N(Cc2ccc(F)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223185992	ACFKWRYWFYMZKP-SANMLTNESA-N	525.646	3.282	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H](Cc2ccccc2)C(=O)NCCO)cc1	223237836	ZBTFDTZJXIVQSW-PMERELPUSA-N	593.746	3.161	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223593757	MUKDJOUHIMUZCI-QHCPKHFHSA-N	531.675	3.338	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(OCc2ccccc2)cc1	224297461	UPAXWHVMSQDSEG-UHFFFAOYSA-N	587.720	3.011	0	40	KGAB	
Cc1ccc(Cl)cc1N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O	224304529	VGNAMMXPVBQWGK-UHFFFAOYSA-N	558.122	3.174	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224394837	QAAJYIQHTWWZER-XMMPIXPASA-N	536.645	3.444	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260789991	LMHVRAMILLMGDN-OAQYLSRUSA-N	543.686	3.398	0	40	KGAB	
COc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(C)cc2)cc1OC	260895175	HCMVAQANWJPBBZ-FQEVSTJZSA-N	512.584	3.164	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	260937203	IHDCKVGCQGSCMK-GCJKJVERSA-N	535.638	3.433	0	40	KGAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc(C(=O)OC)c1	408584520	QTUAAZUSKSDKNS-UHFFFAOYSA-N	516.503	3.217	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1Br	409037717	YOHLTDNBXLLNFB-FWEPQSEOSA-N	717.591	3.453	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C3\C(=O)Nc4ccc(C)cc43)c2=O)=N1	409119426	UEWINYWIPZWOOJ-KXNAUXDSSA-N	517.607	3.218	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409150288	AUCCUHWCYUHOCC-NUGJUAEZSA-N	669.756	3.190	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)c(OC)c3)C2=O)ccc1Cl	409169540	QPSXJOUILCUDBP-QGMBQPNBSA-N	534.930	3.274	0	40	KGAB	
CCOC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OC	409226368	NECCRBILIPKNQE-VXLYETTFSA-N	560.401	3.493	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCc3nnc4ccccn34)c(=O)cc1[C@@H](NC(C)=O)CC2	604406031	YYGWEYBYXLPJHZ-JTSKRJEESA-N	586.649	3.023	0	40	KGAB	biogenic
O=C(CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2cc3c(cc2c1=O)OCO3)NCc1ccc2c(c1)OCO2	2975591	HBGZVMBVCUJPFL-UHFFFAOYSA-N	578.578	3.430	0	40	KGAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@H](C(=O)NC1CCCC1)c1cccs1	6600090	LQZUVQJDAYMYRC-VWLOTQADSA-N	556.689	3.474	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)o2)cc1	12482282	VXBZYEVBYPOWGC-AJTFRIOCSA-N	517.586	3.407	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3N(C)S(C)(=O)=O)cc2)c1	19856936	SBBIKRWRLSVLCN-UHFFFAOYSA-N	519.601	3.153	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccc(F)cc2)cc1	22369914	IWTLHULVEMKLLA-QGZVFWFLSA-N	520.604	3.311	0	40	KGAB	
COc1ccc(N(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	33356921	KSJKHNJEQMBFBV-WNCULLNHSA-N	581.622	3.049	0	40	KGAB	
COc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCCC2)cc1	40476194	XHAZLCDPYWQSED-UHFFFAOYSA-N	503.621	3.114	0	40	KGAB	
CCOC(=O)Cn1nnnc1CN(Cc1ccccc1Cl)Cc1cc2cc(OCC)ccc2[nH]c1=O	57642911	YTRJMKJMHMYUAI-UHFFFAOYSA-N	510.982	3.332	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1	59851909	SSPIUMNBFJKBMH-UHFFFAOYSA-N	582.498	3.195	0	40	KGAB	
O=C(CSc1nc(SCC(=O)NC2CCCC2)nc(SCC(=O)NC2CCCC2)n1)NC1CCCC1	100282831	OARKHHBEDVHVHN-UHFFFAOYSA-N	552.792	3.324	0	40	KGAB	
Cn1c(=O)c2c(nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2CC(=O)c2ccccc2)n(C)c1=O	101463720	GSRIQHHAZDXSEI-UHFFFAOYSA-N	562.674	3.224	0	40	KGAB	
O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1	102914708	TWTYOEGZYULUHU-UHFFFAOYSA-N	558.538	3.431	0	40	KGAB	
Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)[C@H](O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)N1CCCNC1	199488690	ZPNNSMMTNANTMX-CUTZNAIYSA-N	628.814	3.345	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222612070	WTMCMNCEGYVMPN-REWPJTCUSA-N	513.660	3.376	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	222837475	MSGXGBAAQPSDPD-NRFANRHFSA-N	569.680	3.379	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223901651	DFKJQJWQSICTOE-KRWDZBQOSA-N	510.454	3.159	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	225190776	PHEGMKHLQOHXMA-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
NC(=O)Cc1ccc(NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1	226016772	XAPVAKGRKRYAMP-UHFFFAOYSA-N	516.417	3.307	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260752494	CZQOAMQALGKVSK-QGZVFWFLSA-N	540.082	3.455	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	261012124	UNEAQAWJJRRAKJ-WOJBJXKFSA-N	519.664	3.192	0	40	KGAB	
Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)cc1Cl	408573644	BZIUDTHQDSWVKD-IBGZPJMESA-N	509.994	3.422	0	40	KGAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1ccc(Cl)cc1Cl	408651741	DSASCCLZOAATCA-GFCCVEGCSA-N	529.174	3.431	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cccs1	408767989	HMWPPWSUIABJLS-XGHXRCDJSA-N	596.468	3.482	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@@H]1c1cccs1	408859284	SAOQRQMMFNSPDE-UQTDQPHJSA-N	556.669	3.188	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1	408870331	SQCAXWHKLHHRLM-ARLGEPFESA-N	566.632	3.059	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)c1ccc(I)cc1	409024958	OEQOWDZXCLFQHW-UHFFFAOYSA-N	556.163	3.301	0	40	KGAB	
COC(=O)C(=Cc1cc(I)c(OCC(=O)Nc2cccc(C)c2)c(OC)c1)C(=O)OC	409046103	IOCGCEOQOACXIG-UHFFFAOYSA-N	539.322	3.355	0	40	KGAB	
COc1ccc([C@@H](CC(=O)Nc2ccc(CCc3nn[nH]n3)cc2)c2c(O)cc(C)oc2=O)c(OC)c1OC	524732160	ZPLYGORVKMZGJA-LJQANCHMSA-N	535.557	3.139	0	40	KGAB	biogenic
COCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)Cn2nc(C)nc2C)Cc2ccc(Cl)cc21	643589138	ODRTZFKSRTZASO-UHFFFAOYSA-N	539.080	3.462	0	40	KGAB	
CCC(CC)C(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](C=CCOc3ccccc3C1)C2	958317864	UQOJIQIXLRVZQU-ZEQRLZLVSA-N	511.663	3.114	0	40	KGAB	
O=C1NC[C@@H](Cc2ccccc2)NC(=O)C2(CC=CCOc3ccccc31)CCN(C(=O)c1cnccn1)CC2	2037826436	ZROBPEIXKAAMCC-XMMPIXPASA-N	539.636	3.195	0	40	KGAB	
Cc1ccc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)cc1S(=O)(=O)N1CCOCC1	3272058	DOZCJZHRZRHURC-UHFFFAOYSA-N	512.657	3.283	0	40	KGAB	
COc1cc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc(Br)c1O	6148094	DSIFNOXVZSIWPY-DEYYWGMASA-N	505.312	3.432	0	40	KGAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)cc2)n1)[C@@H](C(=O)NC1CCCCC1)c1ccco1	6600162	XICXDUJOZAMFLN-RUZDIDTESA-N	524.622	3.387	0	40	KGAB	
COc1cc2nc(CN(CCC(C)C)Cc3nc(=O)c4cc(OC)c(OC)cc4[nH]3)[nH]c(=O)c2cc1OC	12483002	VDDCWANNWWBZJH-UHFFFAOYSA-N	523.590	3.242	0	40	KGAB	
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)o2)c1	12714925	YGKZWRWUJKIYHD-IERDGZPVSA-N	511.604	3.026	0	40	KGAB	
CSCC[C@@H](NC(=O)[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(C)C)C(=O)O	12886712	YOHLJEZFGKWWJR-RTWAWAEBSA-N	535.707	3.419	0	40	KGAB	biogenic
COc1ccccc1[C@H](CNC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccccc1F)N1CCCC1	12980104	DOGTWRXBDBAYHV-RTWAWAEBSA-N	509.669	3.188	0	40	KGAB	
CC[C@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3ccccc3OC)C(=O)N12	20642877	ZLWIBXBVCCFCBO-LAUBAEHRSA-N	521.643	3.398	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59852162	ZUKFLKJUCYQSHR-UHFFFAOYSA-N	556.106	3.041	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCO3)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1N	100284476	MYUNZWMNKSITDA-OAQYLSRUSA-N	525.562	3.139	0	40	KGAB	
COC(Cn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1)OC	102931586	PMCWFXIAEQJMCY-UHFFFAOYSA-N	626.555	3.078	0	40	KGAB	
CCCCCn1c(COc2ccccc2C)nnc1S[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	103063812	KSTCYVLCPQMALH-ZZMHRXRUSA-N	620.725	3.104	0	40	KGAB	
CC(=O)Nc1sc2c(c1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N3CCOCC3)ccc1Cl)CCCC2	103067373	NDNRTWMDVARGOM-UHFFFAOYSA-N	556.062	3.055	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(C)ccc3C)S(=O)(=O)N(C)C)cc2)c(OC)c1	113515245	SFFSFULCUQPMIG-UHFFFAOYSA-N	576.697	3.373	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	216187968	PDOPLJUVOVUSIH-RUZDIDTESA-N	559.666	3.118	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223361839	MZUYJKSBNOHKAF-HXUWFJFHSA-N	500.448	3.476	0	40	KGAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224106349	ZDPJOPDUTILJAX-NRFANRHFSA-N	503.665	3.431	0	40	KGAB	
CCOc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(=O)(=O)c1ccc(SC)cc1	224217953	MSDWAOSZXXSQIL-UHFFFAOYSA-N	607.776	3.448	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCO2	224230789	WJRVDJIQDYTKQD-SFHVURJKSA-N	538.066	3.414	0	40	KGAB	
Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1NS(=O)(=O)c1ccccc1	224306034	AUZCVYQENRSYDE-UHFFFAOYSA-N	543.667	3.389	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224963248	FFRDABREDPFVQF-XMMPIXPASA-N	520.671	3.061	0	40	KGAB	
COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	225126090	LEXYAIKIYVPPOE-RUZDIDTESA-N	549.649	3.004	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	225391426	UBARCSMOAMWMOL-NHCUHLMSSA-N	503.665	3.410	0	40	KGAB	
COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1S(=O)(=O)N1CCCCC1	225523861	ZQVRQHIUQPVGQO-FQEVSTJZSA-N	535.688	3.218	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225581385	HZLBXIOWXMPQOF-MRXNPFEDSA-N	528.444	3.296	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225757788	PHIJSBLYBFXKHG-AUSIDOKSSA-N	549.690	3.201	0	40	KGAB	
Cc1cc(NC(=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)no1	245230629	VLTALBNDTZYDIK-GHHRIJHVSA-N	512.994	3.231	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	261012126	UNHIKULEADNWKF-OALUTQOASA-N	524.083	3.489	0	40	KGAB	
COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)cc1	408664750	ZVQFRSZWXDGDIC-CYBMUJFWSA-N	509.740	3.424	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)ccc3O)c(=O)n2[C@H]1c1ccccc1	408718802	KNTFIOVFIDTEGT-SQWSFHKJSA-N	546.386	3.109	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408759308	BXYKQLXXABYKPG-LQVYZAQWSA-N	601.681	3.382	0	40	KGAB	
CCOC(=O)Cn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c2ccccc21	409037325	MZZIJAHPVQFYMA-RJFKIUDMSA-N	529.618	3.316	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409038059	UNEFRTYJAZEYRZ-LKWZWFHSSA-N	580.659	3.148	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1I	409108892	WVBQNLINQVJHDC-PBJWJZLWSA-N	645.209	3.436	0	40	KGAB	
O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	3209977	MPOGNNPJZIHMCI-UHFFFAOYSA-N	533.956	3.469	0	40	KGAB	
CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)c2C(N)=O)C1	4177741	SHSCKCJBUJSNRV-HOTGVXAUSA-N	504.678	3.144	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4OC)CC3)cc2c1	6134193	ZKBCNKZJLDPZAD-AJTFRIOCSA-N	545.644	3.013	0	40	KGAB	
COc1ccccc1N(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1	8686759	ANTQEEIFPDUWMW-IDISGSTGSA-N	581.622	3.049	0	40	KGAB	
Cn1ccnc1SCC(=O)c1cc(I)c(O)c(I)c1	9861060	QBDZLOJIIGXQHD-UHFFFAOYSA-N	500.099	3.310	0	40	KGAB	
CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccc(N(C)S(C)(=O)=O)cc1	12624181	LMLVCHMZBPLIMU-MHLWUJJFSA-N	504.649	3.166	0	40	KGAB	
CCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C)ccc1OC)[C@@H]1CCS(=O)(=O)C1	12633218	ILVSHPSPOFKGIJ-GOSISDBHSA-N	515.657	3.221	0	40	KGAB	
CCCCn1c(O)c([C@H]2c3cc(Cl)cc(Cl)c3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c(=O)[nH]c1=O	13576682	PFEMFISCRWIGCS-CQSZACIVSA-N	523.373	3.285	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1	19855800	SOYQBLWZSKMZNB-UHFFFAOYSA-N	508.449	3.429	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1ccccc1Cl)N(CCN1CCOCC1)C(=O)Cn1nnc2ccccc21	20109330	RECPXYOIIZOVNM-RUZDIDTESA-N	527.069	3.292	0	40	KGAB	
C[C@@]12C[C@@H](NC(=O)N1c1cccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c1)c1ccccc1O2	20182074	HANINPVWJNUZDY-ATIYNZHBSA-N	506.584	3.076	0	40	KGAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C[C@@H](NC(C)=O)c2ccccc2)CC1	38139403	XBYFWRBYBWYDEU-RUZDIDTESA-N	541.718	3.209	0	40	KGAB	
O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1	56945844	FIZURMAINAWCJS-RUZDIDTESA-N	503.578	3.238	0	40	KGAB	
CN(C)S(=O)(=O)c1cccc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(OC(F)F)cc3)C2=O)c1	97980378	KRDQWGXOSUDTCO-PDGQHHTCSA-N	525.555	3.005	0	40	KGAB	
CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc1)n2CCOC	100873229	SZVVLYDKIYZVCV-GUBHCJHISA-N	533.672	3.287	0	40	KGAB	
COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(OC)cc4OC)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1	100986125	SMRBMNMNTKWDON-KEVKATSASA-N	511.534	3.474	0	40	KGAB	
O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2cccc(Cl)c2Cl)c2sc(=O)[nH]c2S[C@@H]31	101113038	UFSPHZBOERBDDI-YTRLKGLBSA-N	511.408	3.301	0	40	KGAB	
O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2cccc(Cl)c2Cl)c2sc(=O)[nH]c2S[C@H]31	101113041	UFSPHZBOERBDDI-JONNUPHISA-N	511.408	3.301	0	40	KGAB	
Cc1cccc(N2CCN(CCNC(=O)CCc3nnc4n(CCCOC(C)C)c(=O)c5ccccc5n34)CC2)c1C	101533753	INBQAAHEBZEQRN-UHFFFAOYSA-N	573.742	3.347	0	40	KGAB	
Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)Nc3cc(C(N)=O)cc(C(N)=O)c3)c2)c1	102993221	ZDJJXOFXTABELV-UHFFFAOYSA-N	531.388	3.008	0	40	KGAB	
CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1	103086850	IRAWBIWCIPUVMM-UHFFFAOYSA-N	532.937	3.269	0	40	KGAB	
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c2ccccc2O1	222539670	LDOFGOMTKCEKAM-KCWPFWIISA-N	533.650	3.240	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	222557644	XWGRQXZATADYGX-RUZDIDTESA-N	511.619	3.286	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1	222853956	QXVPODWPIIECQU-UHFFFAOYSA-N	507.678	3.428	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223112408	MHULPDQAZBZBPH-FQEVSTJZSA-N	519.664	3.112	0	40	KGAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1	223430763	JLKLYNISLMVJFX-UHFFFAOYSA-N	508.040	3.315	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223653000	SPYGOWLMLUGSIT-QGZVFWFLSA-N	510.454	3.077	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224023768	BSFJLCSFKPKTJQ-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
Cc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)c(C)c1	224281589	ZNFJCIBKDSGNKQ-UHFFFAOYSA-N	571.721	3.478	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224551596	DUNUDAWCGDISDS-XMMPIXPASA-N	559.685	3.099	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224624742	NTNXTPXBRLWMLJ-HSZRJFAPSA-N	529.659	3.090	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224654546	VLCFBHXGOFBSBF-QHCPKHFHSA-N	531.675	3.459	0	40	KGAB	
O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	224995289	FQCBPWSHJXUBDP-UHFFFAOYSA-N	520.655	3.282	0	40	KGAB	
Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226055268	ABPADSYHGAYPJB-UHFFFAOYSA-N	583.732	3.269	0	40	KGAB	
Cc1nc(CC(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)cs1	257251360	JQKUTXRBPWGRKL-UWJYYQICSA-N	522.465	3.302	0	40	KGAB	
COc1ccc([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	408828601	ICMHBSODNKIHAS-NYIUWGNGSA-N	678.501	3.272	0	40	KGAB	
COc1cc(C(c2c(O)nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)ccc1OCc1ccccc1	524732930	BZRRUWKMOXXSCM-UHFFFAOYSA-N	564.645	3.190	0	40	KGAB	
CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@]12C	2060999617	RAQNTCRNSXYLAH-YYIOSQLMSA-N	638.883	3.296	0	40	KGAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)N2CCc3ccccc32)cc1	913443	ROWDKFMKTQIIHY-MHZLTWQESA-N	522.565	3.495	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(Cl)cc2)cc1	1346693	OJNNSOYUZWEUBX-UHFFFAOYSA-N	503.009	3.450	0	40	KGAB	
CCOC(=O)N1CCN(c2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)CC1	8789088	FGXJMTJPMFNIPL-NRFANRHFSA-N	525.602	3.142	0	40	KGAB	biogenic
COc1ccc([C@H](CNC(=O)c2cc(S(=O)(=O)N(C)C)c(Cl)cc2Cl)N2CCOCC2)cc1	12413974	SEMYOEAZCMVZEW-FQEVSTJZSA-N	516.447	3.056	0	40	KGAB	
CN1CCc2c(sc3nc(SCC(=O)NC[C@H]4CCCO4)n(-c4cccc(Cl)c4)c(=O)c23)C1	20437343	RSJKIDHOPHBVLK-MRXNPFEDSA-N	505.065	3.476	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1	20492879	IAXBXGJJFPRDDB-UHFFFAOYSA-N	509.569	3.331	0	40	KGAB	
Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1	44904959	WBZBCSCUKRTKCJ-UHFFFAOYSA-N	520.608	3.186	0	40	KGAB	
COc1cccc(Cn2nc3n(Cc4ccccc4)c(=O)c4ccc(C(=O)NCC(C)C)cc4n3c2=O)c1	64588053	SBFYGBIWWUDXKG-UHFFFAOYSA-N	511.582	3.302	0	40	KGAB	
O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1cccc(Br)c1	101295145	QPBXJFCOGNCRFC-CQAGSAPUSA-N	536.357	3.462	0	40	KGAB	
COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccco4)cc3)c(=O)c3ccccc32)c1	101332155	IHMUHJNRPVVWAJ-UHFFFAOYSA-N	568.586	3.390	0	40	KGAB	
CCOC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n12	101611263	WTWKSECPFDWWKA-CZGBJSBXSA-N	514.607	3.052	0	40	KGAB	
CCCOc1ccc(N2C(=O)C[C@H](n3nc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)oc3=S)C2=O)cc1	102921425	DCHXIZXOMCMGLC-NRFANRHFSA-N	558.638	3.187	0	40	KGAB	
CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)ccc1C	103020648	OJWMNWPCBPYCNK-UHFFFAOYSA-N	585.704	3.128	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	105498927	UFZKQLPZNYLYLY-QCHPHUCNSA-N	571.449	3.495	0	40	KGAB	
CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	222662041	FAADQEUHTHGNNR-IDISGSTGSA-N	551.665	3.295	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222906691	BCRFGDPWFQZPLA-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223029598	TZNCKBJSGWXXRV-FQEVSTJZSA-N	506.644	3.081	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223214605	RRFNLVQOKHNRLV-LJQANCHMSA-N	504.411	3.452	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223483760	JPIQZBWGABCQFL-NRFANRHFSA-N	503.665	3.412	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223616016	JUAGCZYDFAZKNG-QHCPKHFHSA-N	536.670	3.169	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223772216	VNKASNNNKYRJFS-FQEVSTJZSA-N	506.024	3.208	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	224001503	RFTPOPBHQZYHOW-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CN(c1ccccc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccccc1	224374030	FNVYXNGRXYSWEE-UHFFFAOYSA-N	557.694	3.495	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	224376459	XOKJPVQASCHSSX-UHFFFAOYSA-N	543.667	3.471	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225158642	PXDSYRPXSZMMLE-GOSISDBHSA-N	527.062	3.426	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	225488198	AMSHDJWJWLJKCE-UHFFFAOYSA-N	539.651	3.048	0	40	KGAB	
O=C(NC[C@H]1CCC[C@@H](CNC(=O)NC[C@@H]2COc3ccccc3O2)C1)NC[C@H]1COc2ccccc2O1	254738408	AQTKQBBZWTYYIO-COPRSSIGSA-N	524.618	3.071	0	40	KGAB	
C[C@H](N[C@H](CCc1ccccc1)C(=O)OCc1ccccc1)C(=O)N1C(=O)N(C)C[C@H]1C(=O)OC(C)(C)C	255981808	JSROFURYAHZGNA-ZTCOLXNVSA-N	523.630	3.314	0	40	KGAB	
Cc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260879676	NIRQGKHQPLFOEW-GOSISDBHSA-N	524.481	3.465	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	260918454	GKUPMIROKNUONT-LEWJYISDSA-N	503.665	3.226	0	40	KGAB	
Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(I)c(O)c(I)c3)C2=O)c1	409097650	NQENUABYYYWPMZ-OVCLIPMQSA-N	603.154	3.441	0	40	KGAB	
COc1ccc([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	409113228	IQHPGWSNIIVWRQ-RKKARLDVSA-N	582.476	3.305	0	40	KGAB	
CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(N)=O)cc3)C2=O)ccc1Cl	409203981	APPXLZZGKHQYQC-GRSHGNNSSA-N	531.974	3.446	0	40	KGAB	
CC(=O)N1CCN(Cc2ccc(OCCCn3ccnc3C)cc2)C[C@@](O)(COc2ccc(C)cc2)C1	585271689	BJQAHIVHPDBHLR-LJAQVGFWSA-N	506.647	3.443	0	40	KGAB	
COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@H]1c1ccc(OC)c(OC)c1	2145697	FPRTZSGXKGQZBD-XMMPIXPASA-N	536.581	3.301	0	40	KGAB	biogenic
Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C	6131909	UBEUBDCROOGPBV-LJQANCHMSA-N	534.594	3.469	0	40	KGAB	
CC(C)C[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F	6190482	UNMBATLIHFYRCH-NZQKXSOJSA-N	512.561	3.361	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n2nc(CCn3nc(C)cc3C)nc2c2ccccc21	9960265	FRTZPMTXUBLKPV-UHFFFAOYSA-N	505.966	3.401	0	40	KGAB	
CCCCNc1ccc(S(N)(=O)=O)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC)CC)c1	12562688	ZSVDVPIPKSICGS-UHFFFAOYSA-N	517.073	3.482	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)Cc3nnnn3C3CCCCC3)cc2c1	12833524	XRBKPMCPJBSRGU-UHFFFAOYSA-N	509.655	3.143	0	40	KGAB	
Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O	20235310	MMKJCCPERLNQNZ-UHFFFAOYSA-N	527.456	3.107	0	40	KGAB	
COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(C)C)N[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	20762925	KHTZZYKUGADTOA-ZASNTINBSA-N	506.562	3.385	0	40	KGAB	biogenic
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1	100958288	RUHOJBGCZUPOOJ-OCEWKHMESA-N	553.619	3.203	0	40	KGAB	
Cn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O	101341648	NVSOLNRRRTVGSU-UHFFFAOYSA-N	531.419	3.250	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222623167	ONLHPCXWWRZMMG-XMMPIXPASA-N	616.534	3.372	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	222879050	XPHHIRWYKSSGPC-NRFANRHFSA-N	539.654	3.105	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223320329	AXXVMRVCNDEQKI-LJQANCHMSA-N	526.442	3.472	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223442791	RMSPTMBENSYIKK-VWLOTQADSA-N	567.664	3.215	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	223588306	GILSNQMMSSRMTM-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223904166	XQAFCXRAYIMPND-INIZCTEOSA-N	515.463	3.160	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224389127	YITBWIHBBLGWJA-QHCPKHFHSA-N	507.628	3.324	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224940773	RZSNNJLPSMPSQU-OAHLLOKOSA-N	526.442	3.472	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	225197865	FSMOVJHFQSIDSW-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
COc1cccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225696892	IURQAVSXHNASGX-NRFANRHFSA-N	503.665	3.226	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccccc1C(=O)N1CCCCCC1	225806122	IDKUQWMLCXABTP-UHFFFAOYSA-N	529.659	3.304	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)S(=O)(=O)c2cc(C)ccc2OC)cc1	226057159	BKEKFBUSEXHCEZ-UHFFFAOYSA-N	561.682	3.405	0	40	KGAB	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccc(Cl)c3Cl)c3sc(=O)[nH]c3S[C@H]12	245241935	UFSPHZBOERBDDI-MYSBPQABSA-N	511.408	3.301	0	40	KGAB	
O=S1(=O)NC[C@H](O)CN(Cc2cc(-c3ccccc3)no2)C[C@]2(COc3cc(-c4ccccc4F)ccc31)C[C@H](O)[C@H](O)C2	253398255	GTRISEVLELRWNA-PLUSWFGESA-N	623.703	3.184	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCO2	260929582	WJRVDJIQDYTKQD-GOSISDBHSA-N	538.066	3.414	0	40	KGAB	
COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1=O	408650580	BQGHLZCIIDHHCS-SFHVURJKSA-N	533.537	3.171	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	408714695	VKKQHDACTIEIFN-VWLOTQADSA-N	541.651	3.207	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCC)=C(C)N=3)cc1OC	408914836	XZBIYSKQOGZCGX-HTCWZNLXSA-N	610.685	3.156	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408921224	BBSNMSRMIRTNNU-FSFYKJEYSA-N	610.685	3.156	0	40	KGAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)CC1	409114653	KSLVIEGCNVTNDT-HHHXNRCGSA-N	603.166	3.061	0	40	KGAB	
O=C(CN1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O)Nc1ccc(Br)cc1	409156745	UIPZDTJDYAHZGG-DEDYPNTBSA-N	560.426	3.362	0	40	KGAB	
CCc1nccn1CCCOc1ccc(CN2CCN(C(=O)COC)C[C@@](O)(COc3ccc(F)cc3)C2)cc1OC	585273478	RSVQOZUTJIRPOM-WJOKGBTCSA-N	584.689	3.163	0	40	KGAB	
COc1cccc(CCNC(=O)[C@@H]2CCC(=O)NCCCCCOc3ccc(Cl)cc3C(=O)N2)c1	643571145	ZSCBLANNBCPXJH-QFIPXVFZSA-N	502.011	3.265	0	40	KGAB	
CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CN3CCN(C(C)C)CC3)Cc3ccccc31)N2CC1CC1	643577697	WMORTSXADDRHOX-IZLXSDGUSA-N	509.739	3.431	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)NCCOc2ccccc2C(C)C)NC(=O)c2ccccc2OCCN(C)C1=O	643579735	CGUWDBKWVBLKED-UIOOFZCWSA-N	580.726	3.266	0	40	KGAB	
COc1ccc(NC(=O)CN2CC[C@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)c(OC)c1	2037879226	GNWPQRPYPQDUNO-BUAQGSAMSA-N	604.748	3.323	0	40	KGAB	
CC(C)C[C@H]1NC(=O)C2(CC=CC[C@@H]3COCC[C@@H]3NC1=O)CCN(C(=O)CCCn1cnc3ccccc3c1=O)CC2	2037879721	MLSHJGGPVHKUPI-MAARLIENSA-N	591.753	3.188	0	40	KGAB	
O=C1N[C@H]2CCN(C(=O)Cc3ccc4c(c3)OCO4)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037957014	KGZCJDFGPDWHIU-KWXIBIRDSA-N	573.690	3.165	0	40	KGAB	
O=C(O)C[C@H](C(=O)O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O	938098	CSKXSRRCLDAWIA-UWTATZPHSA-N	578.789	3.261	0	40	KGAB	
COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccco3)c2)cc1Cl	3254295	JOYCOQORIUSAJM-UHFFFAOYSA-N	522.963	3.249	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N(Cc1ccccc1)Cc1cccnc1	6136234	DYZPLEINUTVVGU-HHHXNRCGSA-N	541.612	3.365	0	40	KGAB	
C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1	12635367	XUZGHXHZJWXCHC-PGRDOPGGSA-N	513.616	3.389	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)C2)c(C)c1	20032113	BYDDWKQKYAMEKF-HSZRJFAPSA-N	533.716	3.113	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2cc(Cl)ccc2OC)cc1OC	20239366	NGDQUPJYRRFCEM-UHFFFAOYSA-N	505.980	3.273	0	40	KGAB	
O=C(COC(=O)C1(c2ccccc2F)CCCC1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	32876722	BBZBJOKTOIGDEU-UHFFFAOYSA-N	524.998	3.494	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)Cc2ccc(Cl)cc2)cc1	59837410	BZDJBDXVUCNRPK-UHFFFAOYSA-N	550.102	3.406	0	40	KGAB	
NCCOc1cc(NC(=O)c2cc(OCc3cn(CCC(=O)O)nn3)cc(C(=O)Nc3cc(OCCN)c4ccccc4n3)n2)nc2ccccc12	205357235	RJTDQPSVSXRGLT-UHFFFAOYSA-N	706.720	3.003	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223214351	OLMBWJVTIAVQKY-UODIDJSMSA-N	501.627	3.412	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223912176	ZBRREIMNVBIFRU-OAHLLOKOSA-N	533.453	3.299	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224003471	KKYOQVWADIIQPY-FQEVSTJZSA-N	519.664	3.194	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224431863	AEIMXPQVSRNNJD-IBGZPJMESA-N	526.442	3.472	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224699169	GVHZZMDYFFAOQC-KRWDZBQOSA-N	557.486	3.143	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3cccc(CN4CCOCC4)c3)cc2)cc1OC	224722726	JTWUFKOJZNUCGN-UHFFFAOYSA-N	539.654	3.291	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224736669	KIMQAJPATDAASK-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	224824857	HDLIXMBIBIOOFB-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224987307	HVJZAWYSAAARGA-ZWKOTPCHSA-N	510.056	3.447	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225372426	YDHHTYVUKDWUOF-QFIPXVFZSA-N	519.664	3.194	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)s1	225514948	NTPXTWGIVDMFFS-UHFFFAOYSA-N	531.012	3.430	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	225741010	YSTSKSUXXFUADQ-UHFFFAOYSA-N	523.677	3.281	0	40	KGAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1	248122396	FPVBIUUXEHHGPU-XPGKHFPBSA-N	509.518	3.228	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260761372	DFWUAKHQPPJZCD-HXUWFJFHSA-N	561.701	3.345	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260797898	OEDONLQEEKLIHC-LJQANCHMSA-N	519.639	3.467	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC	261008553	RRDMQYAQOYSNOT-LJQANCHMSA-N	549.665	3.475	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C2CCCCC2)cc1	408636295	NOSOIZWOBUMLDK-UHFFFAOYSA-N	543.686	3.482	0	40	KGAB	
Cc1c(Br)ccc(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)c1C	408683389	MSAFZGRRVTZNTL-GAMLAWPCSA-N	503.393	3.379	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1	408714951	ZCHOEFGAVNHICA-UHFFFAOYSA-N	576.524	3.195	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C(=O)O)ccc3Cl)c(=O)n2[C@@H]1c1cccs1	408865249	CEFHDJVHWVDGJK-CFINBHSISA-N	503.989	3.233	0	40	KGAB	
CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OC	409245608	WLWVOGZJRQZVPY-YBFXNURJSA-N	560.401	3.493	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(N(C)C)cc2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409386515	LZVZSICQKKKOGG-BJKOFHAPSA-N	536.537	3.244	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1	6601701	XRVOXYPTKREJNZ-HTAPYJJXSA-N	541.605	3.045	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1	9761185	KBQFKKMCILAGJM-UHFFFAOYSA-N	514.600	3.275	0	40	KGAB	biogenic
COc1ccc(CNC(=O)CN2C(=O)N(c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)cc1	15827326	JFLVBSIJXVPWSW-UHFFFAOYSA-N	511.556	3.164	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)c(C)c1	59838277	ZXNPDSWJHUBJNB-RUZDIDTESA-N	543.711	3.068	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)c1	59885758	DCXGPNYSZYIJCJ-UHFFFAOYSA-N	537.591	3.048	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)O)c(=O)cc1[C@H](NC(C)=O)CC2	98063925	MBLQSVMQFNCPKQ-UYAOXDASSA-N	516.616	3.481	0	40	KGAB	
COC(=O)C1=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2C(N)=C(C(N)=O)[C@@H]1c1ccc(Cl)cc1Cl	102783518	WKOPIJSFVNRKCX-PJVYJYFWSA-N	571.269	3.086	0	40	KGAB	
CCCCCCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(CC(=O)OC)c2=O)nc2ccccc2c1=O	103084768	DEJPBJVZGDYYEM-UHFFFAOYSA-N	591.690	3.079	0	40	KGAB	
O=C(COC(=O)C(O)(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	103137064	LXGBCPKOBAOLSP-UHFFFAOYSA-N	544.629	3.152	0	40	KGAB	
CCCC[C@@H](C(=O)N1CCOCCOCCN(C(=O)[C@H](CCCC)N2C(=O)c3ccccc3C2=O)CCOCCOCC1)N1C(=O)c2ccccc2C1=O	150477399	OBGOZYPAOJXGDH-HEVIKAOCSA-N	748.874	3.434	0	40	KGAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	215989034	BTQUQTJXXOHCFL-UHFFFAOYSA-N	541.586	3.251	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	222831614	WMIQGHDBZYQOLW-FQEVSTJZSA-N	555.653	3.071	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223242008	OVPMJVZWFPIFRH-IDPBPBMLSA-N	518.452	3.422	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223397159	DXCSAVIETQCDFA-RUZDIDTESA-N	585.654	3.354	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223636405	UQXPUJQHOHDJTD-QFIPXVFZSA-N	517.648	3.213	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223949608	GIOKUUKSAJSGJQ-MRXNPFEDSA-N	528.444	3.298	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224723830	MGBCOHSSSCRIHO-HNNXBMFYSA-N	546.434	3.435	0	40	KGAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225052240	IIXQNAFZYCEHQP-SFHVURJKSA-N	510.056	3.101	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225153866	CQPSNTHTMPVIBN-QHCPKHFHSA-N	531.675	3.256	0	40	KGAB	
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2O1	226082130	UNMZTQWPKXLMIB-AMGIVPHBSA-N	551.640	3.380	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	260902516	DWPHYIHGYHFLFZ-ROUUACIJSA-N	510.056	3.447	0	40	KGAB	
O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21)NC[C@H]1CCCO1	408675968	CGSGSUYVRGKKQC-LLRQQQKNSA-N	574.269	3.187	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccccc1	409113610	DVHRIDLEFMAEAW-DWCUFGPVSA-N	521.598	3.282	0	40	KGAB	
Cc1ccc(C)c(S(=O)(=O)Nc2ccc(N([C@H]3CS(=O)(=O)C[C@H]3O)S(=O)(=O)c3cc(C)ccc3C)cc2)c1	575422114	MILMNVLYRAOSKC-BJKOFHAPSA-N	578.734	3.074	0	40	KGAB	
Cc1noc([C@H]2CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCCNC4=O)CC3)C2)n1	643554558	DYRIVTYVVPEMIQ-DEOSSOPVSA-N	523.678	3.478	0	40	KGAB	
COc1ccc(NC(=O)C[C@H](c2ccc(OC)c(OC)c2OC)c2c(O)oc(C)cc2=O)cc1-c1nn[nH]n1	888089472	FWIOJQAGWYFFFG-MRXNPFEDSA-N	537.529	3.029	0	40	KGAB	
COc1ccc(C)cc1NC(=O)CN1CCC2(CC=CC[C@@H]3COCC[C@@H]3NC(=O)[C@@H](CC(C)C)NC2=O)CC1	1615125207	DCVGMPHWJXQGPB-RMTZWNOUSA-N	554.732	3.427	0	40	KGAB	
Cc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3sccc32)c(C)c1	2686060	OPBXIYGJEFHXBC-UHFFFAOYSA-N	548.621	3.306	0	40	KGAB	
Cc1c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(=O)n(-c2ccccc2)n1C	3224319	ZIOULTMTCITIJM-UHFFFAOYSA-N	534.594	3.105	0	40	KGAB	
COc1ccc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2c1	6409442	BHMCNRLKEFFDFH-GOSISDBHSA-N	500.602	3.220	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	8438340	MCGPKRZPCCBIJL-XSZPGNIMSA-N	536.606	3.131	0	40	KGAB	
O=C(NCCSCc1ccccc1Cl)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	8440393	CULRZSJJEJFAOB-VWLOTQADSA-N	594.180	3.453	0	40	KGAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)c(C)c1	12711248	QOQFEAZEGLMHRL-YWZLYKJASA-N	513.645	3.186	0	40	KGAB	
COc1ccc(OC)c(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1	59671397	LPZDJWOZVLCFRX-AEFFLSMTSA-N	540.461	3.180	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4cc(C)on4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100431659	SZDPEYXZRDFRRK-FHUXITDFSA-N	548.640	3.162	0	40	KGAB	
O=c1/c(=C/c2cc(I)c(O)c(I)c2)sc2nc3ccccc3n12	101083966	WKENQJWEPWGJTQ-QPEQYQDCSA-N	546.127	3.372	0	40	KGAB	
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1S(=O)(=O)N1CCOCC1	103000444	QESZLFURGMTUAI-UHFFFAOYSA-N	566.057	3.423	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222470889	ABOYYFUVRNSCIW-GAJHUEQPSA-N	525.618	3.462	0	40	KGAB	
COCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223154903	QXWBOXSKFWDNIU-MUUNZHRXSA-N	569.699	3.380	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223424659	ZKAXAADTPFIARR-SANMLTNESA-N	571.671	3.385	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223455741	YVZXYLYKKZCBSX-JOCHJYFZSA-N	511.591	3.073	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223984164	BMXRSJZWGQJTOG-OAQYLSRUSA-N	539.654	3.453	0	40	KGAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224005338	XPQANUBZDHKNLP-MHZLTWQESA-N	536.698	3.466	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260723691	HIAVIDORBUVHLX-GOSISDBHSA-N	510.056	3.447	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2	260781954	IYXXMHRXWYLJMB-HXUWFJFHSA-N	529.659	3.438	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	260864216	AALUUWMDCOUKJW-IRLDBZIGSA-N	503.665	3.492	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)Cc2ccc(Br)cc2)cc1	408620730	LCWGSEZGUPCWPQ-UHFFFAOYSA-N	505.438	3.351	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CC1	408973248	XWGIAQLCIUORDN-UHFFFAOYSA-N	522.465	3.207	0	40	KGAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(OC)c(OC(C)=O)cc3Br)c2=O)=N1	409031878	BENQHHWAHLMYDK-JUTHHCEFSA-N	571.449	3.495	0	40	KGAB	
NC(=O)C1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)CC1	409082832	JOUXRUJSPWPAID-UHFFFAOYSA-N	528.856	3.017	0	40	KGAB	
CCc1nccn1CCCOc1cc(CN2CCN(C(=O)COC)C[C@@](O)(COc3cc(F)cc(F)c3)C2)ccc1OC	585274954	SDFPUEVNRNCQCL-WJOKGBTCSA-N	602.679	3.302	0	40	KGAB	
COC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(=O)n3c2C(=O)Nc2cccc(C(=O)OC)c2)cc1	1906977	WHZQRYXLDGUZFH-UHFFFAOYSA-N	520.523	3.142	0	40	KGAB	
COc1cccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1	2655367	MZBLIFPCLOUSBL-UHFFFAOYSA-N	566.665	3.023	0	40	KGAB	
O=C(COC(=O)CCCNS(=O)(=O)c1cccc2nsnc12)Nc1cc(Cl)cc(Cl)c1	3273724	BUFPIIPXNJOIHX-UHFFFAOYSA-N	503.389	3.239	0	40	KGAB	
O=C(OCc1cc(=O)n2cc(Br)ccc2n1)[C@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12	3377577	DLZGSLUCWGWZRO-VGOFRKELSA-N	518.364	3.230	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@H](C)C(=O)NC(C)(C)C)n2)cc1OC	12716161	GXYAZYFRIGFJPE-MRXNPFEDSA-N	515.014	3.343	0	40	KGAB	
C[C@@H]1CCc2c(sc(NC(=O)c3cc4ccccc4oc3=O)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1	13777226	BDTNUETXZNGJHY-HIFRSBDPSA-N	500.598	3.149	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2c(C)cc(C)cc2[nH]c1=O)N1CCN(c2cc(C)ccc2C)CC1	20083546	DNJOWVXHSFHVIH-AREMUKBSSA-N	501.635	3.306	0	40	KGAB	
NS(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	59837686	GGBOCYITCBCYHJ-UHFFFAOYSA-N	542.466	3.148	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(Cc3ccccc3)C4)cc2)C[C@H](C)O1	97963483	BZCJKXSMWICACX-OALUTQOASA-N	568.721	3.456	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)cc2)cc1	103019096	BSKGVHRGTIBASD-UHFFFAOYSA-N	541.674	3.211	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)c1cc(C)n(C[C@@H]2COc3ccccc3O2)c1C	103099461	ZYCQWCRPPTZSRQ-JOCHJYFZSA-N	568.648	3.314	0	40	KGAB	
COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	106386410	CSSFZSSZXOCCJB-WHENYANWSA-N	548.567	3.159	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCc3c[nH]cn3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	108448521	UEYLVEVPZOBALN-FIPFOOKPSA-N	577.682	3.382	0	40	KGAB	biogenic
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	222518903	NHNNSAZLJHFTPH-YADARESESA-N	519.664	3.192	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223295865	SIPAYVLVUGYUJL-NRFANRHFSA-N	517.648	3.212	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223399671	JMGMCWYVOLJUFQ-VWLOTQADSA-N	567.664	3.215	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	224034170	PNMQOHDUYZQDTJ-FQEVSTJZSA-N	559.685	3.099	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1	224222992	HFEABMGFTHAILM-UHFFFAOYSA-N	570.064	3.120	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc2c(c1)OCCO2	224774597	CHJRMOSNTDVJAW-UHFFFAOYSA-N	513.572	3.166	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225077426	KJCKTTZOODPXBL-VQTJNVASSA-N	517.648	3.212	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2nnc(SCC(=O)OC)s2)S(=O)(=O)c2ccc(C)cc2)cc1	225842406	YPIHROHJWOSHGW-UHFFFAOYSA-N	536.657	3.344	0	40	KGAB	
O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)NCCSc1ncn[nH]1	226034276	JOUOYKZGVBALGN-UHFFFAOYSA-N	544.884	3.320	0	40	KGAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)C1	260743189	OFYYRYBOELNKLF-HFZDXXHNSA-N	567.639	3.346	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	260876663	BNSZUALEAHCGTD-RTWAWAEBSA-N	503.665	3.410	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260949763	FIEPFCVDTXMAEY-LJQANCHMSA-N	519.639	3.467	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)cc(C)c1Br	408653578	IOUITICCXYVFDB-HNNXBMFYSA-N	522.783	3.395	0	40	KGAB	
Cc1cc(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)cc(C)c1Br	408677073	DSFCGJMWTXHYFM-BEWDEPOQSA-N	503.393	3.379	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c2=O)=N1	409163851	YRDMARLVPANFEV-JGAIACPSSA-N	633.723	3.317	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409175337	XIHDYALYISTIHO-UHFFFAOYSA-N	585.679	3.274	0	40	KGAB	
O=S1(=O)CC[C@H](N(CCNS(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)c2ccc3ccccc3c2)C1	575424307	UPWDFPWWMDLZQQ-DEOSSOPVSA-N	558.703	3.149	0	40	KGAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)no1	1747071	XFWZYTNMIOZJRQ-UHFFFAOYSA-N	504.590	3.211	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	6378533	HMEVQGOVSJJWNC-NQDYMZAQSA-N	511.559	3.059	0	40	KGAB	
CC[C@H](C(=O)NCCC(C)C)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6821147	MZVHLMSPYDDFOP-JOCHJYFZSA-N	526.613	3.466	0	40	KGAB	
CCOC(=O)c1ccccc1NC(=O)CN1C(=O)NC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C1=O	12567314	SUIAQMGRRNFGBX-UHFFFAOYSA-N	517.538	3.315	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCC1)N1CCN(c2ccc(F)cc2)CC1)OCO3	20081066	ZAQJGSKKRUTKFE-VWLOTQADSA-N	517.565	3.409	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(Br)cc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	79209972	PHGHKHVDCGNPQE-URYJJRPLSA-N	637.432	3.042	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)cc1OC	100277810	KWSMRRZJSBZARQ-PIKZIKFNSA-N	620.688	3.213	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2cccc3ccccc23)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(O)cc2)c1N	100284786	BSLKUVLZLKGVIG-NTKDMRAZSA-N	545.621	3.366	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc1OC	100309759	DJZQKAPAEMETBW-YADARESESA-N	567.668	3.142	0	40	KGAB	
CNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@H](C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1	100453636	QLHHRYZMBGPBJG-NHCUHLMSSA-N	519.606	3.470	0	40	KGAB	
CCc1ccc(N2C(=O)NC(=O)[C@](Cc3ccc(OC)cc3OC)(CN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1	100743157	FDXPBVRFVNZVSE-QEOFCMOASA-N	584.673	3.359	0	40	KGAB	biogenic
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	222954651	BZEOCGCELPQYLH-CQSZACIVSA-N	504.411	3.452	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H](Cc2ccccc2)C(=O)NCCO)cc1	223237899	ZBTFDTZJXIVQSW-SSEXGKCCSA-N	593.746	3.161	0	40	KGAB	
COc1ccc(N(CC(=O)NCCOc2ccccc2OC)S(=O)(=O)c2ccccc2)cc1OC	223497840	JFLYMQIBEATCGC-UHFFFAOYSA-N	500.573	3.103	0	40	KGAB	
Cc1ccccc1CN(C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C	260723650	HGJJDHUQCOXGFE-OAQYLSRUSA-N	531.675	3.254	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260808396	SNUISRLKWGDLIQ-HXUWFJFHSA-N	531.675	3.254	0	40	KGAB	
COC(=O)COc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1I	408903112	PLZPYAMAPAFLDQ-NVNXTCNLSA-N	571.190	3.376	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409162243	YVKHYBCGIPGJMM-JGAIACPSSA-N	614.724	3.393	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O)c(Br)c3Br)C2=O)o1	409399550	JUYKOUBOVYTUPV-YHYXMXQVSA-N	530.125	3.398	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1	409410186	KWFWOLPVZXEBSM-VWLOTQADSA-N	527.624	3.327	0	40	KGAB	
CCc1nccn1CCCOc1cccc(CN2CCN(C(=O)COC)C[C@](O)(COc3ccc(C)cc3)C2)c1	585274409	KRWUHCGACKSKGC-HKBQPEDESA-N	550.700	3.324	0	40	KGAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)c(C)c3)C2)cc1OCCCn1ccnc1C	585281212	GTJSBWGABFSBKH-NSOVKSMOSA-N	513.610	3.493	0	40	KGAB	
CS(=O)(=O)N1CCCC[C@H]1C1CCN(C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)CC1	643558419	KWRGHRMQFXIFLT-MHZLTWQESA-N	588.815	3.043	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccccc2)cc1	982819	UNTPLFAHVZNYHT-UHFFFAOYSA-N	517.629	3.315	0	40	KGAB	
C[C@H](OC(=O)C1(c2ccc(F)cc2)CCCC1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	12311488	ZGPYSFHZEBPGQP-SFHVURJKSA-N	504.580	3.229	0	40	KGAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c1	12549183	XGWOVKDBZGMULR-QFIPXVFZSA-N	506.024	3.019	0	40	KGAB	
Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)cc12	19940915	TWBVXOPNOQJURS-HOFKKMOUSA-N	513.646	3.218	0	40	KGAB	
COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	20005520	SJVDMSQMTAAXNZ-HXUWFJFHSA-N	500.573	3.249	0	40	KGAB	
COc1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1	38140306	PVZBYDQBHWRHAE-UHFFFAOYSA-N	537.516	3.309	0	40	KGAB	
CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(OCC)cc3)N(CCCN3CCC(C(N)=O)CC3)C2=S)cc1	98005928	OPAFBWLGTFEJCF-SANMLTNESA-N	609.749	3.180	0	40	KGAB	
O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2ccc(Br)cc2)c2sc(=O)[nH]c2S[C@H]31	101175152	TWDRDVAODOOJMG-AQMHEWJTSA-N	535.441	3.147	0	40	KGAB	
CS(=O)(=O)CC[C@H](C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1C(=O)c2ccccc2C1=O	102892214	OOVSVXRCLGDQMY-AREMUKBSSA-N	581.641	3.298	0	40	KGAB	
C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1	103105670	PNDVSBLWFGSERY-KRWDZBQOSA-N	590.452	3.373	0	40	KGAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)CC1	222583042	OHKBHXOXFGGTNG-OAQYLSRUSA-N	523.007	3.107	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	222782239	DECGERNOSCOIGU-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223421198	BBRWKWZAXHRJED-NRFANRHFSA-N	537.654	3.331	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223691107	NKBFRJBNVZBWII-JOCHJYFZSA-N	533.691	3.234	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223892864	OMQDOMBEBKFIOX-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224113291	YNQCGCDJEIWSRL-FFZOFVMBSA-N	518.452	3.422	0	40	KGAB	
Cc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1C	224281820	QLEAHUMQSRTUJJ-UHFFFAOYSA-N	571.721	3.478	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224465663	ZCQTWEZKNXMCPZ-NRFANRHFSA-N	503.665	3.268	0	40	KGAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224609580	AWBOQHVWBZDBSU-NRFANRHFSA-N	510.056	3.101	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224725340	XELIXTGTTRSZPE-JOCHJYFZSA-N	552.093	3.457	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224858490	JXXBDXHCYHBEFB-INIZCTEOSA-N	528.444	3.298	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224859676	TVLHLSHBNUOEHF-MRXNPFEDSA-N	514.019	3.197	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224942304	OOOGEBFVNGVEBU-FQEVSTJZSA-N	531.675	3.336	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc4c(c3)sc(=O)n4C)Oc3ccccc32)cc1	225055055	PVUJJDZLHFOYSR-NRFANRHFSA-N	511.581	3.204	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225467119	PWRKHCDUCNSERK-QGZVFWFLSA-N	540.480	3.167	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)s1	225491462	QBJJAHXWKAKFSZ-UHFFFAOYSA-N	508.603	3.000	0	40	KGAB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1[C@]1([C@@H]2C(=O)N(c3ccccc3)N=C2N)C(=O)N(c2ccccc2)N=C1C	248021879	JCRCNAFAHUTEED-UAABGXCFSA-N	519.565	3.370	0	40	KGAB	
COc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@H](CC(N)=O)NC(=O)OCc4ccccc4)CC[C@H]3O[C@@H]21	257241223	HXEWLEDRSNHMLB-FVKFLPKLSA-N	551.640	3.331	0	40	KGAB	
CC(C)(C)OC(=O)NCCCOc1ccc(C(=O)N[C@@H]2C[C@H](n3cnc4c(NCc5ccccc5)ncnc43)[C@H](O)[C@@H]2O)cc1	257299788	RRPLGWGLMAPXCO-PTJMHOJZSA-N	617.707	3.197	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261022927	WGUHSUYNXCSWPG-REWPJTCUSA-N	531.675	3.254	0	40	KGAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1	408650584	BQISYJVBHXPJLD-QGZVFWFLSA-N	550.395	3.481	0	40	KGAB	
CC(C)CC(=O)N1CCCN(C(=O)CC[C@@]2(c3ccc(F)cc3)NC(=O)NC2=O)CCNCc2ccccc21	643557552	POGWIFKEINFRQS-LJAQVGFWSA-N	537.636	3.042	0	40	KGAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCN2CCN(c3ccccn3)CC2)Cc2ccc(Cl)cc21	643565604	KAYWXIBNDAYUGJ-UHFFFAOYSA-N	571.166	3.369	0	40	KGAB	
COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@@]24N=C(C)N[C@@]4(O)[C@H](C(=O)N(C)OC)[C@H]3c2ccccc2)cc1	1777699052	GEGBQVSIWBLDJE-GRNIXUCMSA-N	559.619	3.339	0	40	KGAB	
COc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(OC)cc1NC(=O)c1ccccc1	13138178	DJISWFZXBCBNOC-UHFFFAOYSA-N	525.583	3.229	0	40	KGAB	
Cc1ccc2cc(CN(CCCN3CCOCC3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1C	20109343	BZHOXGSGBLIRJC-UHFFFAOYSA-N	519.625	3.043	0	40	KGAB	
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1S(=O)(=O)N1CCCCC1	20452059	CWMDMPNFDQCEET-UHFFFAOYSA-N	515.617	3.013	0	40	KGAB	
COc1ccccc1CN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(OC)c(OC)c1	38145948	ZSRULFGZBSALLB-DFHRPNOPSA-N	565.623	3.101	0	40	KGAB	
O=C(NCc1ccc(-n2ccnc2)cc1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	38755205	CRHMXCHZRBOOBN-UHFFFAOYSA-N	515.639	3.309	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)c(OC)c1	59882014	SNWKCROVNZKTJY-UHFFFAOYSA-N	537.591	3.048	0	40	KGAB	
CCn1cc(C(=O)Nc2ccc(C(=O)OC)cc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338279	VOLBHICTHKXMCP-UHFFFAOYSA-N	525.631	3.070	0	40	KGAB	
Cc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)NCC(=O)O)c(C)c3cc2c1C	70706013	KCTNECGHWIIAQD-QHCPKHFHSA-N	534.565	3.339	0	40	KGAB	biogenic
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)Nc1cc(S(=O)(=O)N3CCCCC3)ccc1Cl)C2=O	72138340	KSMBZZBMFJTRQJ-QUGAMOGWSA-N	583.107	3.133	0	40	KGAB	
CSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccc2c(c1)OCO2	101418709	BAWDCSILHNOUQY-NXQMDHLFSA-N	527.668	3.318	0	40	KGAB	
O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C[C@@H](O)COc2ccc(Br)cc2)CC1	102731051	KJUULNDIEKQEHM-OAQYLSRUSA-N	538.442	3.256	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223074984	JVPUPBMHLGAXOH-KRWDZBQOSA-N	601.507	3.398	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223306950	VVKPCRUMAXLJMJ-LJQANCHMSA-N	504.411	3.452	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC1CCCC1	223783995	JGNNQTBPMJWWAR-FQEVSTJZSA-N	518.655	3.223	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2cc(Cl)ccc2OC)cc1OC	224211527	ITOSSJLNCADQPJ-UHFFFAOYSA-N	642.152	3.007	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	225415175	AACPSHNWSKGRFK-IBGZPJMESA-N	513.591	3.193	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)c2ccccc2O1	226046243	RRVJWHFIGGBXAX-VWLOTQADSA-N	524.595	3.162	0	40	KGAB	
COc1ccc(N(CCCC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1Cl	260949524	XLWSZKRQVYQXDY-OAHLLOKOSA-N	503.042	3.176	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	408625881	ULHQOLWZOBQOQH-UHFFFAOYSA-N	532.546	3.472	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408907652	OKZARMDMSPJUJR-GXPYYPFNSA-N	708.527	3.282	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1	408928326	ZYOIEZMTYFIINX-KLKBWYFJSA-N	580.659	3.148	0	40	KGAB	
CCOC(=O)Cn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409030138	CNPIQJCWOHJEHM-KSCXCQGFSA-N	661.733	3.267	0	40	KGAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(I)c(OC(C)=O)c(OC)c3)c2=O)=N1	409035326	PNZRMWQPPRVKNZ-WVWKGNOCSA-N	618.449	3.337	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409081660	KPWFBZVFXFGPMX-WLPTYJMBSA-N	641.544	3.159	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	409159233	ZPHWWGDQIGUYMG-PZDOZLBDSA-N	530.549	3.417	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@H]1c1ccccc1OC	409172504	JOWIHSFKBSTOFM-YMFQVDJJSA-N	500.523	3.408	0	40	KGAB	
COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccccc2C)ccc1OC(C)=O	409383461	VMDOZLODCGERGL-KAYWLYCHSA-N	623.567	3.337	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Br)cc(OC)c3OCC(=O)OC(C)C)C2=O)o1	409399819	NBNGEVIMSWAIGM-LZYBPNLTSA-N	551.346	3.261	0	40	KGAB	
Cc1ccc(S(=O)(=O)Nc2ccc(N([C@@H]3CS(=O)(=O)C[C@@H]3O)S(=O)(=O)c3ccc(C)cc3C)cc2)c(C)c1	575425664	WBDZOEXPOKSJOD-RPWUZVMVSA-N	578.734	3.074	0	40	KGAB	
NCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)N(CCc1ccccc1)CC(=O)O	585268110	VZXWYEXWQQAXLZ-UHFFFAOYSA-N	501.631	3.206	0	40	KGAB	
COC(=O)Cc1c(C)c2ccc(OCC(=O)N3Cc4[nH]c5ccccc5c4C[C@@H]3C(=O)OC)c(C)c2oc1=O	2091666	GVIDCCZGUZAJAP-HSZRJFAPSA-N	532.549	3.112	0	40	KGAB	biogenic
CC(C)CCNC(=O)[C@@H](c1ccc(O)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6134196	RISHWMHDMZJFLP-UKILVPOCSA-N	524.597	3.096	0	40	KGAB	
CC[C@H](NC(=O)Cc1c(C)c2ccc(OC)c(C)c2oc1=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)O	8790338	UOBJQMIMYDLHEC-LEWJYISDSA-N	528.989	3.321	0	40	KGAB	biogenic
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)c(C)c1	12473230	BHOUEIRDBOGHQT-AVRDEDQJSA-N	525.606	3.263	0	40	KGAB	
CCOC(=O)CN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)N(CCc2ccc(Cl)cc2)C1=S	22079514	HFYLRXFWLDBVIS-FQEVSTJZSA-N	504.008	3.281	0	40	KGAB	
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	59838195	YYCOGUHCAJQBQI-MHZLTWQESA-N	555.722	3.376	0	40	KGAB	
CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N(CC(C)C)CC(C)C)CC1	67336886	VGGVWLRDBRJRDW-UHFFFAOYSA-N	505.685	3.084	0	40	KGAB	
Cc1ccccc1N1CCN(C[C@H](O)COc2ccc(OC[C@@H](O)CN3CCN(c4ccccc4C)CC3)cc2)CC1	97944201	UFMXKSSLKOBCSH-KYJUHHDHSA-N	574.766	3.427	0	40	KGAB	
O=C(O)CN1C(=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	100859924	QCZWUQBVWMEHDX-FQTHOKKWSA-N	518.616	3.457	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222583480	SRKLHZHYZRAENQ-HXUWFJFHSA-N	524.039	3.167	0	40	KGAB	
COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223078917	WADQCGOFNGDDOX-GDLZYMKVSA-N	630.163	3.142	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223105394	XIBWVGUUZGCWTJ-RBUKOAKNSA-N	507.628	3.241	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223295896	OEHGLDFZPLDVSY-HSZRJFAPSA-N	540.041	3.261	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224590132	HEHNWBSLZNROBL-HSZRJFAPSA-N	525.618	3.463	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	224624236	PDCFWYTWIMOEOK-SFHVURJKSA-N	510.056	3.447	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225434117	XXFUGVOIDJBAPH-JOCHJYFZSA-N	503.665	3.227	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1	226002899	XOEUJPXRLBEACJ-UHFFFAOYSA-N	522.048	3.386	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1	226030725	WYTHRRBORMTFNH-UHFFFAOYSA-N	550.102	3.242	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408831372	PHCLOYMKACKLCB-GXPYYPFNSA-N	585.476	3.421	0	40	KGAB	
O=C(Nc1cccnc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	409336171	MUEKGJSJTLFMCC-IBGZPJMESA-N	507.353	3.215	0	40	KGAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cnc(C3CC3)nc2)CC(=O)N1	643558228	AHXLPRSVJRVELD-NRFANRHFSA-N	514.026	3.193	0	40	KGAB	
CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(N)=O)cn2c1C(=O)c1ccc(C)cc1C	783596	NECYMPBFQROXLV-UHFFFAOYSA-N	504.630	3.253	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1	886014	PRHNDIIFUQLEKH-XUZZJYLKSA-N	510.570	3.188	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CCN(c4cc(Cl)ccc4C)CC3)cc2c1	6134124	KIYITEDTFUECGB-RUZDIDTESA-N	538.052	3.433	0	40	KGAB	
CC(C)CCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2	6134489	DFQHWPKVHJTOAS-QFIPXVFZSA-N	541.605	3.285	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2cc(OC)ccc2OC)cc1	6973705	KHDDCQADGSDVJI-HSZRJFAPSA-N	553.641	3.297	0	40	KGAB	
CSc1nc(N(C[C@H](C)O)C[C@@H](C)O)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4	13778371	YDNLICYBAKGKQJ-GASCZTMLSA-N	533.720	3.217	0	40	KGAB	
CC(=O)CCC(=O)O[C@H]1C[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O[C@H]1O[P@@](=O)(O)Oc1ccc(Cl)cc1	59677330	PHTBRBKUWXIXHH-QQMNAOGKSA-N	611.932	3.090	0	40	KGAB	biogenic,in-vitro
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CS(=O)(=O)N4CCOCC4)cc3)cc2)cc1	60060652	AVZXBDKBGRJXMJ-UHFFFAOYSA-N	559.666	3.300	0	40	KGAB	
CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)CC2)cc1	66157520	DICDFHLQCPUFHH-LJQANCHMSA-N	570.133	3.021	0	40	KGAB	
COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@H](CCC(N)=O)C(=O)O)C(=O)N32)c1	70705102	BBZARHAQLAEKQD-FKIGELJASA-N	595.612	3.108	0	40	KGAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	97966427	NJSPUAHENXEKGZ-KMBIYUNPSA-N	564.616	3.048	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(NC(C)=O)ccc3n2CCOC)cc1	100873054	ZOADIXJGLPGYGM-BZZOAKBMSA-N	504.634	3.079	0	40	KGAB	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)CCCC(=O)O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	104208829	WYPYWWZKHUUVPD-ZAJAUZIHSA-N	528.510	3.215	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2ccc(F)cc2)cc1OC	113935685	STGTYJNIWAPIEQ-UHFFFAOYSA-N	557.600	3.149	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223000218	FUYZSTDRSAKFOU-KRWDZBQOSA-N	510.454	3.077	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223252544	MCXYUYWYEXPYHM-JOCHJYFZSA-N	531.675	3.254	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223983952	UMAIESAFGKVNDG-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@@H](c2ccccc2)N(C)S(C)(=O)=O)cc1OC	224373997	PXYKZRJBKXHXDV-RUZDIDTESA-N	525.627	3.248	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224988676	YAELQNCIXVWTRO-KRWDZBQOSA-N	540.480	3.167	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)c1ccc2c(c1)OCCO2	225039901	LZBVNQQMILRSQD-UHFFFAOYSA-N	506.631	3.396	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225483904	MFUXWCQJGDNKEB-SIKLNZKXSA-N	506.644	3.161	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225698515	NJXOQDXUDGXVDH-GOSISDBHSA-N	524.481	3.405	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225705124	XFNMFHJKMQKJNF-GOSISDBHSA-N	571.513	3.391	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1	226031682	RZLMNMAGKHJRRZ-UHFFFAOYSA-N	515.657	3.350	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)C2)c(C)c1	226049260	XHBJAOJFLAOSIF-XMMPIXPASA-N	547.743	3.156	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2Cl)CC1	408635769	AHDYKENBGJFYRI-UHFFFAOYSA-N	521.035	3.268	0	40	KGAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)cc1	408685307	LGTYNADMWCDPCW-HXUWFJFHSA-N	508.527	3.214	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408774375	VNTNYBDEDBKJGA-ZMUHTPIZSA-N	594.402	3.256	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408946099	OWASKTMKDXGRMR-IDGGIGOKSA-N	523.792	3.426	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@H]3C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409040881	YYCLTGUCUUGVJC-LNEOCIKXSA-N	669.181	3.263	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C3\C(=O)Nc4ccc(C)cc43)c2=O)=N1	409111035	ATBOWQMHFJDLQR-HHUUSFLGSA-N	517.607	3.218	0	40	KGAB	
O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1	9591545	GOKNIICAPINIAX-FCHUYYIVSA-N	519.092	3.415	0	40	KGAB	
COc1cc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc(OC)c1OC	9975295	JNLGQLTVNNUTDB-UHFFFAOYSA-N	505.465	3.245	0	40	KGAB	
Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccn2C)c1	12480376	SVAZGQYYBYTARH-NEKDWFFYSA-N	514.630	3.186	0	40	KGAB	
O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc2N1	16026280	SNLRJQAMDJQTCX-BJKOFHAPSA-N	525.565	3.059	0	40	KGAB	biogenic
CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)C1	59923240	CHTHMHJMQHBPIV-AWEZNQCLSA-N	535.475	3.251	0	40	KGAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)Oc2ccc(Cl)cc21	59923323	IKQWMZGTLTWACD-NRFANRHFSA-N	528.052	3.070	0	40	KGAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)O[C@@H](C)C(=O)Nc1ncc(Cl)cc1Cl	97980037	YSYDRJCHMVMLBU-JCMPJRQWSA-N	521.810	3.490	0	40	KGAB	
Cc1nn(C)cc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1	100307487	YRMFMASSYYDIHL-PMERELPUSA-N	618.764	3.481	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@H]1c1cccc(OC)c1	101381528	PXBKXRBBMQMJHS-NZIPGPCDSA-N	584.698	3.289	0	40	KGAB	
CC1CCN(S(=O)(=O)c2cc(Br)cc(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)c2)CC1	102923470	YEIFVSHGDDWONU-UHFFFAOYSA-N	550.431	3.012	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)cc2)cc1	108860578	DPWVEYWTMFUYMZ-XHNVNVPESA-N	545.658	3.333	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223145297	KZNOMKSOEHYJKQ-HXUWFJFHSA-N	510.056	3.448	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223599127	XSCHYCIEFPVJGB-QFIPXVFZSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1	223891723	YNAUQLJSSPZDFM-SFHVURJKSA-N	508.662	3.083	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224262769	SESGLQCXSYLSRJ-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224267026	ZLJYLPWOBKZRMT-RUZDIDTESA-N	514.692	3.474	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224616302	XWSGTXJMRBDWPV-HSZRJFAPSA-N	531.675	3.112	0	40	KGAB	
Cc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	224684392	NIRQGKHQPLFOEW-SFHVURJKSA-N	524.481	3.465	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1	226041288	UPUUHBGWWWHOLX-UHFFFAOYSA-N	557.738	3.248	0	40	KGAB	
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCN(C(=O)C4CCN(C(=O)OC(C)(C)C)CC4)CC3)n2)[nH]n1	257285203	PGCFOJBOBOPWSU-UHFFFAOYSA-N	581.766	3.432	0	40	KGAB	
CC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1	408684599	PFRAVVNZWKBUMJ-PAIGMYNKSA-N	508.530	3.263	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(I)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	408919894	DXQFUBFHYGJZGU-PZDOZLBDSA-N	590.439	3.420	0	40	KGAB	
COc1cccc([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)c1	409022617	CYRGLHMXCBQRMR-MFYGBTIRSA-N	544.633	3.186	0	40	KGAB	
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)cc1OC	409031703	KKDYJRWBJIXNJF-FWEPQSEOSA-N	794.617	3.304	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(F)c3)S(C)(=O)=O)cc2)cc1	409171622	BFLDQTVITFDUFH-UHFFFAOYSA-N	507.565	3.040	0	40	KGAB	
C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(Cl)c1)c1ccccc1	409384105	BBOSGWHIYNJSAB-HNNXBMFYSA-N	524.020	3.044	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1	409410185	KWFWOLPVZXEBSM-RUZDIDTESA-N	527.624	3.327	0	40	KGAB	
O=S1(=O)C[C@@H](N(Cc2ccccc2)S(=O)(=O)c2cccc3cccnc23)[C@@H](NCc2ccccc2)C1	575426364	RWXMECAVZRLJDY-LOSJGSFVSA-N	521.664	3.381	0	40	KGAB	
CO[C@@H]1[C@H](O[C@@H]2[C@H](C)C[C@](C)(OC)C(=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H]([C@H](C)[C@H](C)O)OC(=O)[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](O)[C@@H]3O)[C@@H]2C)O[C@H](C)[C@H](OC(C)=O)[C@H]1C	604377948	NWCSGGUVCXFFLB-KXVOOKMOSA-N	833.022	3.360	0	40	KGAB	biogenic,in-vitro
COC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1OC	687966	LVIMLOWPSZECOH-MFUBYVTQSA-N	503.580	3.215	0	40	KGAB	
CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC(C)(C)C)c1ccc(OC)cc1	6511803	IDUBKVZFOZDSKI-DEOSSOPVSA-N	525.654	3.077	0	40	KGAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(O)c(OC)c2)cc1	6821963	BTORYSBNOXLZBK-NRFANRHFSA-N	525.631	3.404	0	40	KGAB	
C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)ccc2Cl)C[C@@H](C)O1	16043604	RVKPSTBESXCSSF-RBSFLKMASA-N	524.979	3.051	0	40	KGAB	
Cc1cc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)ccc1Br	16282142	IOSPDTDHANPQRM-KRWDZBQOSA-N	524.437	3.071	0	40	KGAB	
COc1cc2c(=O)n(Cc3ccc(C(=O)NC4CC4)cc3)c(=O)n(Cc3ccc(F)cc3)c2cc1OC	35428011	YTNZSJSCMQOQCM-UHFFFAOYSA-N	503.530	3.308	0	40	KGAB	
COc1ccccc1CNC(=O)[C@@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(C)C	38140499	TZDNQXHJIUCEPM-UPVQGACJSA-N	544.693	3.090	0	40	KGAB	biogenic
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1	59930034	STFROXISOAQGNS-DEOSSOPVSA-N	540.594	3.187	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cc(OC)ccc21	100877117	OMZMFITYMHPDDN-RQZHXJHFSA-N	539.635	3.446	0	40	KGAB	
CC1CCN(C[C@@H](O)COc2ccc(S(=O)(=O)c3ccc(OC[C@H](O)CN4CCC(C)CC4)cc3)cc2)CC1	101210492	BSNIHDRWOGMKQA-CLJLJLNGSA-N	560.757	3.463	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O	103034266	GMKKZDJLJDRASH-UHFFFAOYSA-N	549.605	3.386	0	40	KGAB	
COc1ccc(CCNC(=O)CSc2nc3cc4c(cc3c(=O)n2CCC(=O)NCc2ccc3c(c2)OCO3)OCO4)cc1OC	150429693	HPMWYWBQNGSCFN-UHFFFAOYSA-N	648.694	3.029	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	222466636	HQPUUACESDTHPQ-FDDCHVKYSA-N	507.628	3.322	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222870441	DIQPURAJECREIR-QHCPKHFHSA-N	503.665	3.410	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222891773	NFJIANYPSIAVNK-OAHLLOKOSA-N	519.973	3.331	0	40	KGAB	
COCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222940544	BZKGFZCRGKBOBK-FQEVSTJZSA-N	573.643	3.194	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223638011	FDQIVFQXVJDKQP-QHCPKHFHSA-N	531.675	3.256	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224227862	RFFUKHUPXJXGJD-LJQANCHMSA-N	509.072	3.142	0	40	KGAB	
COc1ccc(-c2nnc(NC(=O)CN(c3ccc(I)cc3)S(C)(=O)=O)s2)cc1	224530786	JNYYKNDIQYAIEE-UHFFFAOYSA-N	544.396	3.223	0	40	KGAB	
COc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	225133267	NMCCFZPALRSSBM-AREMUKBSSA-N	563.676	3.395	0	40	KGAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225493541	DXDCTNPWJIMPTL-NRFANRHFSA-N	503.665	3.492	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225575079	WCYZPEVCGJPTHO-GBXCKJPGSA-N	520.671	3.469	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225580330	AALJISNTOUMQAU-SANMLTNESA-N	523.655	3.156	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225706561	KPHIJYMMKUSGFO-DZFGPLHGSA-N	518.452	3.280	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H]2[C@H]3C(=O)N(CCC(C)C)[C@@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@@]2(C)O4)cc1	227135490	TXRSHIDRZUWVSK-KGTXCDBVSA-N	531.653	3.215	0	40	KGAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260863339	BTJAAZKTHPKHMO-OAQYLSRUSA-N	503.665	3.431	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)cc(C)c1Br	408651401	DKFSLSXDVDJGFF-AWEZNQCLSA-N	522.783	3.395	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409093844	AVKYOMFGJMXSKC-MGSPXPDISA-N	509.603	3.260	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Cl)c1OCC(=O)OC	409100127	PYIYFTZGZOUEON-VCHYOVAHSA-N	501.923	3.130	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2cccc(CN3CCOCC3)c2)CCC(=O)N[C@@H](CC(C)C)C1=O	643585131	QKMXAAANBMWKIT-CONSDPRKSA-N	649.833	3.266	0	40	KGAB	
Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@@H](CCC(=O)O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21	2206085	ASQBAJXZDOUNMK-NARGUJOISA-N	502.354	3.087	0	40	KGAB	
O=C(COC(=O)[C@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12)c1ccccc1Br	3297083	TVKDQQNXNSNGCE-MRXNPFEDSA-N	524.418	3.423	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1OC	6074838	SSIUJUZYWVKKSP-FQEVSTJZSA-N	511.604	3.144	0	40	KGAB	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc1	6142937	KHCLRKNIJZIEFM-UHFFFAOYSA-N	577.685	3.358	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@@H]1c1cccs1	8424423	NHNLKIBFKVAJTF-GANRHZMWSA-N	535.441	3.337	0	40	KGAB	
CN(C)S(=O)(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)ccc1Cl	8685643	KSFVOPNUMBVQMI-NRFANRHFSA-N	511.987	3.436	0	40	KGAB	
Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)cc12	12538807	ZNIWJMJOCXZMNO-UHFFFAOYSA-N	504.977	3.492	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(Cc2ccc(Cl)cc2)CC1	20083235	HASXLOBNRSNNBP-VWLOTQADSA-N	522.053	3.338	0	40	KGAB	
COc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1ccccc1	22313105	DYUMMXZZZNDZJJ-SFHVURJKSA-N	502.614	3.171	0	40	KGAB	
OCCN1CCN(C[C@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1	22798230	WVHKIMWWXXERDR-KRWDZBQOSA-N	511.258	3.290	0	40	KGAB	
CCOc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)ccc1O	100336137	RQUAOHGLSCFFRI-PBBNMVCDSA-N	573.606	3.334	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	100958297	XNBZCSNLYGRKKB-HTCWZNLXSA-N	568.655	3.151	0	40	KGAB	
CCCCn1c(CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)nc2cc(S(N)(=O)=O)ccc21	102915384	ARRCEOOSJMKPKT-UHFFFAOYSA-N	570.741	3.208	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)cc2)c(OC)c1	140073917	MKJYRTYTFOJCNR-QHCPKHFHSA-N	582.056	3.324	0	40	KGAB	
CCOC(=O)C(C(=O)OCC)[C@@H](c1ccc2c(c1)OCO2)N1CCN([C@H](c2ccc3c(c2)OCO3)C(C(=O)OCC)C(=O)OCC)CC1	150369569	OMVHJGVRUBJYAA-LOYHVIPDSA-N	670.712	3.029	0	40	KGAB	
C[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222876426	LWXBOWWJIOGKGI-BWKNWUBXSA-N	545.677	3.255	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223958074	LHGOQMSZNFWMGT-QGZVFWFLSA-N	552.491	3.361	0	40	KGAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1	224573768	NWLOTISAORUCOO-AREMUKBSSA-N	542.057	3.445	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224578002	UTRVJFMIQBAGRR-XMMPIXPASA-N	502.681	3.187	0	40	KGAB	
COc1ccc(OCCNC(=O)CCCN(c2ccc(I)cc2C)S(C)(=O)=O)cc1	224835717	GLWZUGLAHBNYJH-UHFFFAOYSA-N	546.427	3.350	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225072583	PWYNQNDZUHQMPD-WOJBJXKFSA-N	501.649	3.296	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225475282	BMKGFXNKPIFXLL-YADARESESA-N	501.649	3.377	0	40	KGAB	
CN1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CN(Cc3cccc(OCCN4CCCC4)c3)CCO2)CC1	257231033	GEYAKMOCTONRSP-WJOKGBTCSA-N	554.707	3.114	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260989251	PQRKBKXEXORYAG-ROUUACIJSA-N	538.066	3.209	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	260994747	QQHVTAWTQFAPNL-UXHICEINSA-N	503.665	3.356	0	40	KGAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	408549095	WURJGQFZYDEABV-CYBMUJFWSA-N	515.038	3.391	0	40	KGAB	
CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	408594853	CNVLNTQDFCAMGV-MRXNPFEDSA-N	511.604	3.244	0	40	KGAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1	408653088	HVKSFRYXYOGUNI-CQSZACIVSA-N	508.756	3.086	0	40	KGAB	
Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1	408663462	YJDQVPWKJSCBNS-AWEZNQCLSA-N	508.756	3.086	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409102655	DWQHGGIGHFAJBG-GVMLUORFSA-N	535.666	3.438	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409161252	LNBBOHMWKKHVPE-MOBKVPTQSA-N	582.476	3.306	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(=O)O)C2=O)ccc1Cl	409170727	XIKLOCONIXRYQR-CAOOACKPSA-N	504.904	3.265	0	40	KGAB	
CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(Cl)cc2)CCC(=O)N[C@H](C(C)C)C(=O)N1	643565371	YDWOVPAZJMRRCY-CLCZQPDDSA-N	587.117	3.088	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	1253550	RDEATUFAIAQNIU-VZIOXZNFSA-N	510.568	3.024	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)cc1C	3298391	GXRKFOCEWWKAMP-UHFFFAOYSA-N	547.633	3.283	0	40	KGAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1	6904098	RLAVIAIHQXUTMK-CUBQBAPOSA-N	541.608	3.283	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	8437876	XCOGTEDZJXWNIR-ASZHOJRSSA-N	586.622	3.387	0	40	KGAB	
C[C@@H](NC(=O)c1ccccc1Br)c1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1C	9944323	DNRBKBIRFDTCKZ-GFCCVEGCSA-N	518.393	3.498	0	40	KGAB	
CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CN1c2ccc(S(N)(=O)=O)cc2C[C@@H]1C	12533943	JRBNZCGYIMVTNV-HNNXBMFYSA-N	504.012	3.226	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1	12716268	IWZMMAXCAAWSJS-HSZRJFAPSA-N	520.546	3.295	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1	14162287	GCYUSYDBNGURKH-AREMUKBSSA-N	514.648	3.420	0	40	KGAB	
CCn1nc(C(=O)Nc2ccc(OC)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)c2ccccc2c1=O	14361468	PCNXPALHKJVCLL-UHFFFAOYSA-N	508.556	3.487	0	40	KGAB	
CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)cc1	19856110	GOHYAAQFAZFRHN-IBGZPJMESA-N	523.677	3.443	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N(Cc1ccco1)Cc1cccs1	19973409	OJOUPUMJMIQAHG-HSZRJFAPSA-N	520.571	3.336	0	40	KGAB	
CCN(CC(=O)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)Cc1nc2ccccc2c(=O)[nH]1	97981531	UASMRHMWUGVCTC-MOSHPQCFSA-N	526.018	3.251	0	40	KGAB	
COc1ccc(CCNC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)cc1OC	97990809	AHOCZQUADXDYDD-UHFFFAOYSA-N	541.670	3.050	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	100727320	UCIOZVYLWSHSMG-XSZPGNIMSA-N	536.606	3.131	0	40	KGAB	
CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(C)ccc21	100877164	ZIQORVSHWZZNSW-IZHYLOQSSA-N	501.630	3.490	0	40	KGAB	
CCN(C(=O)CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1	103132778	JVTPQSWWWVECEP-QGZVFWFLSA-N	545.090	3.446	0	40	KGAB	
O=C1/C(=N/Nc2ccccc2S(=O)(=O)O)C(S(=O)(=O)O)=Cc2cc(Nc3nc(Cl)nc(Cl)n3)ccc21	136848209	GPRCPQRYJIUDRQ-JFLMPSFJSA-N	571.380	3.062	0	40	KGAB	
COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1[C@@H]([C@@H](C)O)[C@H]6C(C)=O)c23)c54	137646288	XOLHPTZQLUNXFP-JVZDSHEPSA-N	546.528	3.492	0	40	KGAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)cc1Cl	139709977	XWJDBILIEDRYBK-OAHLLOKOSA-N	539.035	3.338	0	40	KGAB	
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C	164941597	BVYVWYKOCOGULA-JBUMCTQMSA-N	684.964	3.006	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222866049	FKTWOTQIHFNJCF-DEOSSOPVSA-N	503.665	3.410	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223169044	PJIPKNIQTXDIHT-LJQANCHMSA-N	516.447	3.321	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	223400955	HGYKPHMIZGYEEI-XMMPIXPASA-N	503.665	3.412	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223438852	MEIHBESJPBLTHN-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224554496	BGLVQBWGAIYPIY-RUZDIDTESA-N	548.681	3.313	0	40	KGAB	
C[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224559905	QMVXQNBFIQKNKV-MRXNPFEDSA-N	500.448	3.297	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225190054	AARJMFNNJULDEC-SFHVURJKSA-N	521.611	3.044	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225218714	QZVLUCBMWIYJHB-OAQYLSRUSA-N	527.062	3.426	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225264586	SWDKJCDZNMEDCH-NRFANRHFSA-N	507.628	3.242	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225296142	DMLGYBKEZPTTHI-IBGZPJMESA-N	526.442	3.472	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	225555482	PCZPLHDVXGMGRG-AREMUKBSSA-N	507.656	3.456	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225580899	HTGZERONPYOTNR-RUZDIDTESA-N	511.619	3.286	0	40	KGAB	
C[C@@H](CC[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@H](CC[C@@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	257555660	UNCMRQFSKAVFQU-MGOUTZLHSA-N	638.883	3.296	0	40	KGAB	biogenic,in-vitro
Cc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)(C)C)cc1	260873239	BHBNQNNJKGGTQT-LJQANCHMSA-N	506.644	3.079	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Br)n2C)cc1	408597010	YCFBZFZXIQCWGK-UHFFFAOYSA-N	532.420	3.415	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035758	QPMYDSABDUPBFT-FWEPQSEOSA-N	703.166	3.353	0	40	KGAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C1=O	409237499	IYMMYNXGONLUGI-OVCLIPMQSA-N	630.189	3.057	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)C2=O)o1	409399506	JJPVYRSLAGBSGD-GRSHGNNSSA-N	553.499	3.333	0	40	KGAB	
CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CN(C(=O)c3c(F)cccc3F)CCO2)CC1	585268766	FZWBEISRFOZYJR-VWLOTQADSA-N	507.965	3.073	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(F)cc3)C2)cc1OCCCn1ccnc1C	585273050	QKPPIUNAGLFUKT-LJAQVGFWSA-N	540.636	3.283	0	40	KGAB	
CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cnc(N(C)C)nc3)CCO2)C1=O	643557264	USFIVWBKCLDLKX-MUUNZHRXSA-N	509.651	3.188	0	40	KGAB	
Cc1nn(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)C1	643560428	RIXKWPPWVIXECJ-RUZDIDTESA-N	585.771	3.050	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1	1560404604	RAHYOAQXHPIDOR-UHFFFAOYSA-N	594.718	3.246	0	40	KGAB	
CN1CCOc2ccccc2C(=O)NCCCCC2(CCN(C(=O)CCn3ncc4ccccc43)CC2)C1=O	2037884791	BTOJOZYRZZQOGG-UHFFFAOYSA-N	531.657	3.486	0	40	KGAB	
Cc1ccccc1OCC(=O)N[C@@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	2140290	OWRHQOINTGJQLW-QYWGDWMGSA-N	543.904	3.342	0	40	KGAB	biogenic
COc1ccc(-n2c(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)nc3ccccc3c2=O)cc1Cl	2639694	QZVDAKGPAMTLLQ-UHFFFAOYSA-N	556.044	3.121	0	40	KGAB	
Cc1ccccc1N1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2C1=O	3337693	OVJRTYYAMAXHSM-IBGZPJMESA-N	577.615	3.001	0	40	KGAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(OC)c(OC)c1	6860670	LKYQWTCQIRWKST-HOYKHHGWSA-N	567.668	3.087	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	8399811	OJOKMZHCKMRDRS-CVMWMZFYSA-N	534.682	3.267	0	40	KGAB	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@@]21C	8739222	FFTHDBXUCIOLQT-HSDOSEDSSA-N	504.551	3.362	0	40	KGAB	
COc1ccc(CCN(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1OC	12480327	IORYUSLDBASZII-UHFFFAOYSA-N	527.025	3.141	0	40	KGAB	
COC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1S(=O)(=O)c1cccc2c(N(C)C)cccc12	15676397	OCQSGTDHSJQTHD-DEOSSOPVSA-N	504.612	3.439	0	40	KGAB	biogenic,in-vitro
COc1ccccc1N1CCN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)CC1	16248051	AJXLYGHECCJIJE-UHFFFAOYSA-N	505.946	3.482	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1	20457231	ASNKCMUGYCIRNU-UHFFFAOYSA-N	500.602	3.060	0	40	KGAB	
CCCCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)nnc1[C@@H](CC)N(C)C	38151094	ZKMJRPPMUHAAQX-HXUWFJFHSA-N	538.740	3.151	0	40	KGAB	
Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)S(C)(=O)=O	38755367	SVFCDGMJHKJASY-UHFFFAOYSA-N	509.009	3.249	0	40	KGAB	
CSCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	85867245	GCQCHPCDHYWFIR-FCEKVYKBSA-N	712.870	3.086	0	40	KGAB	
COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cc(Cl)ccc4OC)nn23)cc1	97990172	YDYSBUFDGVWPQI-UHFFFAOYSA-N	527.006	3.498	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)cc1	100277653	DKZFIUXQXMVWRR-SQJMNOBHSA-N	550.641	3.377	0	40	KGAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccc(COc4ccc(Br)cc4Cl)o3)[C@@H]2SC1	101571572	YYPNBPDEMMBTQZ-UWJYYQICSA-N	585.816	3.190	0	40	KGAB	
O=C(NCCSCc1ccc(Cl)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	105584934	YTBDFKKXPGDXTO-VWLOTQADSA-N	594.180	3.453	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222554003	GYSVVFNYZFRUDI-AWEZNQCLSA-N	505.946	3.288	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	222846778	RDRXKZWUUZUPFY-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](C)C(=O)NCc2ccc(Cl)cc2)cc1	222933088	QFCFRECUYKXLGH-QFIPXVFZSA-N	616.136	3.482	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223114013	KHENPOFPWFZNJR-OAQYLSRUSA-N	503.665	3.412	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223119902	IGBCVUFDWZIGFD-RTBURBONSA-N	535.638	3.085	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223508644	IKMLRQLBLRDDKQ-OAQYLSRUSA-N	503.665	3.430	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223904259	INKRJSYSAWJJDR-KRWDZBQOSA-N	570.506	3.176	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224059331	QNLJLYPVLDRIJH-QHCPKHFHSA-N	509.619	3.497	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224585929	QOMRMAPLFBCPOW-XMMPIXPASA-N	519.639	3.467	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2	224666382	WAFUQCJSCDXILG-NRFANRHFSA-N	543.686	3.480	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224680283	VLSLTHJTROSCKS-SFHVURJKSA-N	524.481	3.467	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccccc1C(=O)NCc1ccccc1	225025877	BWIZFHQDBCXJRL-UHFFFAOYSA-N	537.638	3.217	0	40	KGAB	
COc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(C)cc2)cc1OC	225242472	HCMVAQANWJPBBZ-HXUWFJFHSA-N	512.584	3.164	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225435206	UNHIKULEADNWKF-RBUKOAKNSA-N	524.083	3.489	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225591383	GRMRVVOKSVWIRI-SANMLTNESA-N	540.661	3.133	0	40	KGAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCCc1ccccc1)c1ccccc1)S(C)(=O)=O	260719732	MBYZSABERHWGSX-SANMLTNESA-N	511.619	3.146	0	40	KGAB	
Cc1c(Br)ccc(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)c1C	408683391	MSAFZGRRVTZNTL-QPOHIBMRSA-N	503.393	3.379	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(O)c(OC)c4)c(=O)n32)cc1OCC	408936159	ONMCBDVYWYNOOA-ZXJHQIPZSA-N	589.464	3.292	0	40	KGAB	
Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O	408962935	WCXOJYPTRMHYAE-UCQKPKSFSA-N	518.595	3.484	0	40	KGAB	
COc1cccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1OCC(=O)Nc1ccccc1	409211181	MQGRLTVYRYOLQL-KGENOOAVSA-N	518.501	3.383	0	40	KGAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)c1OC(C)=O	409398047	BKIATUSOIIPAGX-NVNXTCNLSA-N	507.293	3.246	0	40	KGAB	
CC(C)(C)CC(=O)N1CC(=O)N2CC[C@@H](CC(=O)NCCN3CCCC3)[C@@H](/C=C\COc3ccccc3C1)C2	514287348	VQHKGVVERORMNH-RWKVZWLJSA-N	538.733	3.467	0	40	KGAB	
Cc1ccc(OCCNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)CC(=O)N[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)c(C)c1	643574700	KONLINOABDYTNK-SMXONETASA-N	733.866	3.293	0	40	KGAB	
CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(I)c3)cc2)CC1	4121716	MNXHNOKOTWUMRE-UHFFFAOYSA-N	522.412	3.477	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1	6601432	WEZLPGHXNSTJKX-UGKGYDQZSA-N	541.605	3.045	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OCC)cc1	6601702	PHGNAQZKFTWTLC-YADARESESA-N	567.668	3.305	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)cc3)n2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccco2)cc1	6973512	FIARALYWWNFHMK-IGKIAQTJSA-N	560.611	3.016	0	40	KGAB	
COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1OC	12486786	UCFWMCHBBQOXSV-LVXARBLLSA-N	521.570	3.096	0	40	KGAB	
Cc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1	19940576	AFPJVTPVSNVFTO-XMMPIXPASA-N	501.591	3.469	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC	22246680	USSKVPGFXRTRPZ-DEOSSOPVSA-N	527.618	3.081	0	40	KGAB	
COc1cccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)c1	22305393	LYVNSGAGXFYDPM-SFHVURJKSA-N	502.614	3.171	0	40	KGAB	
COc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(F)cc5)sc4n3)CC2)cc1OC	35447125	BBAFIXYHXWAEEU-UHFFFAOYSA-N	524.578	3.324	0	40	KGAB	
COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1S(=O)(=O)N1CCCCC1	60060269	HFEOVJLJQVRYNS-UHFFFAOYSA-N	553.678	3.189	0	40	KGAB	
CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(CC)cc2C(=O)N(CC)Cc2ccccc2)CC1	67336970	UOYOVCNDSDHTPC-UHFFFAOYSA-N	525.675	3.475	0	40	KGAB	
COc1cccc([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)c1	70705786	FHGXOSLYDKHPCO-JJLTYULESA-N	568.586	3.223	0	40	KGAB	biogenic
CNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@@H](C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1	100453638	QLHHRYZMBGPBJG-SFTDATJTSA-N	519.606	3.470	0	40	KGAB	
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1	100775391	VKAGXPJDNNXJEH-LRSLUSHPSA-N	501.624	3.121	0	40	KGAB	
CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	103114472	CFFQELMDGQFVJJ-UHFFFAOYSA-N	557.046	3.272	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](n2nc(/C=C\c3ccccc3)c(=O)n(-c3ccccc3)c2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	150388926	YKNLPMQYIFSETN-RXFIKZDVSA-N	637.667	3.189	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222544375	FGEITTUZOIPLSX-NRFANRHFSA-N	527.062	3.424	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222962663	TWDZAFANOHMYQO-LJQANCHMSA-N	501.649	3.012	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223075663	ZXJCJPJRNVFJBX-OAHLLOKOSA-N	530.872	3.276	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223160304	XQJZFUKCFOUIQA-MHZLTWQESA-N	536.698	3.384	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223164690	VCUVTNPUNKFKCH-QFIPXVFZSA-N	531.675	3.336	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	224014357	MGUGAULACAHPSV-NRFANRHFSA-N	569.680	3.461	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224500732	LDCGKNJAMUEYGY-GOSISDBHSA-N	512.047	3.477	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225238836	SCUYJBGMNVJWSK-MSOLQXFVSA-N	503.596	3.082	0	40	KGAB	
Cc1ccc(CN(CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1	226033762	YZDUHROZDSEROD-UHFFFAOYSA-N	594.553	3.352	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	261049431	ZUTRGNVTTHMZKO-CLOONOSVSA-N	531.675	3.386	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1OC	408926968	OAVSMGOHXYRHFA-XQAWFANUSA-N	722.554	3.371	0	40	KGAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccccc1OC(C)C	409019224	WBSXVPNBCRZWQZ-KMBIYUNPSA-N	552.649	3.229	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409161250	LNBBOHMWKKHVPE-HOGKFDNTSA-N	582.476	3.306	0	40	KGAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CC[C@H](Cc2ccccn2)C1	643558875	UPPWYSJJSDZSRS-XMMPIXPASA-N	504.675	3.476	0	40	KGAB	
CC(=O)[C@H](C[C@H](C(C)=O)C(=O)OCCOCCOc1ccccc1)C(=O)OCCOCCOc1ccccc1	4803457	UYSWLGGNOIJGPR-MKPDMIMOSA-N	544.597	3.065	0	40	KGAB	
Cc1c(NS(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)N3CCc4ccccc43)c2)c(=O)n(-c2ccccc2)n1C	6144757	KFIDYIGGRRXTPM-HXUWFJFHSA-N	560.632	3.420	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6632135	SZMXEHHQURIKGA-HXUWFJFHSA-N	512.586	3.219	0	40	KGAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C	10041379	AEJMIQNERPONEV-KICKTSRDSA-N	501.653	3.432	0	40	KGAB	
CS(=O)(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccnc5cc(Cl)ccc45)CC3)ccc21	12371830	GADRTHYPBJRCSY-UHFFFAOYSA-N	521.064	3.111	0	40	KGAB	
O=C(NCC(=O)N(c1ccc2c(c1)OCO2)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1cccs1	12489921	TXHCGSOOHMSILE-NLFFAJNJSA-N	521.595	3.276	0	40	KGAB	
CCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1	12533128	HBVUHMYPBGYQIJ-FQEVSTJZSA-N	500.646	3.379	0	40	KGAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc(C(=O)OC)c1	16293401	JSDSCYOTYLWLPV-UHFFFAOYSA-N	512.540	3.387	0	40	KGAB	
O=C(NCc1ccccc1-n1ccnc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	20037347	JSGGMZNLUHUZCW-UHFFFAOYSA-N	517.449	3.493	0	40	KGAB	
COc1ccccc1NC(=O)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	20109258	JOFMYAJKRKBCSL-UHFFFAOYSA-N	508.575	3.064	0	40	KGAB	
CCN1C(=O)/C(=c2/s/c(=C3\Sc4ccccc4N3CC)c(=O)n2CC)N(c2ccccc2)C1=S	33347640	LMKHLYICKBQSIT-SRPFLQSCSA-N	508.694	3.389	0	40	KGAB	
O=C(Nc1snnc1C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)N1CCC(Cc2ccccc2)CC1	33436091	BIPZLVIBQJKUFJ-RTWAWAEBSA-N	518.643	3.446	0	40	KGAB	
COCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)NCc2ccc4c(c2)OCO4)cc1)OCO3	102755880	PJFLXQZZANIAIB-UHFFFAOYSA-N	618.668	3.077	0	40	KGAB	
CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)/C=C/C(=O)OCC(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)C1	102958272	PFUCFTQFWULNLR-GYCFAHQJSA-N	502.652	3.483	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)ccc1N1CCCC1	103049537	DXFJWCWNKAIFDY-NHCUHLMSSA-N	552.653	3.376	0	40	KGAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223004335	MFYZTMIIHBVQAC-LJAQVGFWSA-N	579.719	3.253	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224029009	FJGXMVQMBHFHBR-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224148688	SRHAGFGLYODGEK-AHRSYUTCSA-N	518.452	3.422	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224960801	XWNOSJWHFGWVAC-QHCPKHFHSA-N	509.619	3.353	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225434607	LUNQBXMZNSUCIV-RTBURBONSA-N	524.083	3.489	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225505226	LKNDHCWDTYSRSB-DEOSSOPVSA-N	514.047	3.492	0	40	KGAB	
COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1S(=O)(=O)N1CCCCC1	225536691	RPELSSDKONSRKL-GOSISDBHSA-N	539.651	3.048	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225581349	DBTQGIHQZNBHHJ-INIZCTEOSA-N	528.444	3.296	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1	226084054	QUZOFIIUHUCGDD-UHFFFAOYSA-N	587.720	3.408	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1	260863097	VNZYJGFZESCJLB-OAHLLOKOSA-N	500.448	3.485	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	260953810	KFIUGMDPONSAGT-CVDCTZTESA-N	536.670	3.169	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260959741	LALLJIHFNBYFCO-REWPJTCUSA-N	533.691	3.234	0	40	KGAB	
COc1cccc(N(CC(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)c1	408623033	XLMHFUYFHYBRAE-UHFFFAOYSA-N	541.626	3.090	0	40	KGAB	
Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(Br)cc4)cc3C2=O)s1	408683382	HYWLYMNMKJHCFR-UHFFFAOYSA-N	501.318	3.205	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C\c3cccc(OCC(=O)O)c3)c2=O)=N1	408832570	ZPPUYOWEWZBVLO-OFCKJYIJSA-N	543.576	3.476	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409388592	MQSNYINQTBRGFD-HRDPAUATSA-N	593.661	3.216	0	40	KGAB	
COc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(CC(=O)Nc3cnn(C)c3C)CC2)c1	643554562	FDTWGNXNERBMBE-UHFFFAOYSA-N	518.662	3.437	0	40	KGAB	
Cc1noc([C@H]2CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)C2)n1	643558182	GUEAUOCIIYYZSH-QHCPKHFHSA-N	509.651	3.088	0	40	KGAB	
COCc1nc([C@@H]2CCCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)no1	643558902	VERWCNPOTRQBJE-QHCPKHFHSA-N	539.677	3.273	0	40	KGAB	
CC(=O)Nc1ccc(NC(=O)CN2CC[C@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)cc1	2037879292	LPEZZKWOKZLOFG-NPBSGPTKSA-N	601.748	3.265	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C2CCCCC2)cc1OC	622535	SLOSJHPGHIZPKO-UHFFFAOYSA-N	559.685	3.100	0	40	KGAB	
CC[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccn2)C[C@H]2CCCO2)cc1	933705	SBHATDSBXZVISK-FCHUYYIVSA-N	507.678	3.405	0	40	KGAB	
CCOC(=O)CN(C(=O)Cn1nnc(-c2ccccc2F)n1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1	6546290	USUDEFPUFYIVRE-RUZDIDTESA-N	540.571	3.200	0	40	KGAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(CN(C)S(C)(=O)=O)cc3)cc2)c1	14397258	LAJUBOAAZDECMD-UHFFFAOYSA-N	517.629	3.205	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)N1CCC[C@@H]1C(=O)O	15968399	CFUNPOBDQKNWHN-CONSUNNSSA-N	528.609	3.244	0	40	KGAB	biogenic
COc1cc2cc(CN(CCc3cccc(C)c3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2cc1OC	17414120	FTVZHURJKBLCBP-UHFFFAOYSA-N	538.714	3.495	0	40	KGAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1	59838372	SGBBJYYTKFRRLO-AREMUKBSSA-N	559.685	3.206	0	40	KGAB	
CC1(C)C[C@@H](NC(=O)CSc2nnnn2-c2ccccc2)C[C@](C)(CNC(=O)CSc2nnnn2-c2ccccc2)C1	96022125	KOTDICDAMJYQNG-NGOKVRLYSA-N	606.782	3.340	0	40	KGAB	
CCOc1cc(/C=C/C(=O)OCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OCCOC)cc(Cl)c1OC	97979242	HNUKDCMFFXJFFV-VOTSOKGWSA-N	555.005	3.214	0	40	KGAB	
CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CCCN3C[C@H](C(=O)Nc4ccc(OCC)cc4)CC3=O)C2)cc1	100099777	ZJDISKQFICPMIC-NHCUHLMSSA-N	536.629	3.148	0	40	KGAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccc(COc4ccc(Br)cc4Cl)o3)[C@H]2SC1	101571568	YYPNBPDEMMBTQZ-LAUBAEHRSA-N	585.816	3.190	0	40	KGAB	
O=C(CNS(=O)(=O)c1ccccc1F)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCOCC1	102996347	YKPPIAVKDLNWTC-UHFFFAOYSA-N	583.063	3.034	0	40	KGAB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1	103089248	QEVXYFWQUPVVNW-UHFFFAOYSA-N	560.028	3.428	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc4c(c3)OCCO4)S(=O)(=O)c3ccccc3)cc2)n1	216288539	KDXKTKPMZBMDQH-UHFFFAOYSA-N	609.686	3.499	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223185757	VLGZKGBXHDEPQJ-KJNZLNQQSA-N	518.452	3.422	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223439619	HFQOQSPCVHDOOT-MVSFAKPFSA-N	625.719	3.291	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223498246	SBJHWCDHYJSQFR-QGZVFWFLSA-N	511.591	3.073	0	40	KGAB	
Cc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1	224218080	ZWRXRYBTTZKVBO-UHFFFAOYSA-N	566.101	3.289	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224241910	GFTTWBAVEPPFJC-FQEVSTJZSA-N	510.056	3.367	0	40	KGAB	
O=C(NCc1cccc(CN2CCOCC2)c1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	224732124	SCUZMJSWPZJPQZ-SANMLTNESA-N	542.057	3.445	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225444428	RQTCHKUKHWLEPM-XZOQPEGZSA-N	516.708	3.291	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225510436	RUVZTLSFQRJZOY-NFBKMPQASA-N	531.675	3.254	0	40	KGAB	
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(Br)cc1	245225689	DOIPUUDPLMDXBJ-LQIHTZLESA-N	535.441	3.145	0	40	KGAB	
CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CCCN(S(=O)(=O)Cc3ccccc3)C2)CC1	257209488	BQPFDUHBDNALLD-SANMLTNESA-N	520.095	3.495	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	261026403	WQRYNXFVYSDVRM-ROUUACIJSA-N	510.056	3.447	0	40	KGAB	
COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)O)c(Br)c4)c(=O)n32)c1	409021693	UAZXTFQKOWEPGA-AXADVEHHSA-N	601.475	3.421	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C2CCCCC2)cc1	409067551	YWFSJEWPFOQPAR-UHFFFAOYSA-N	513.660	3.392	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409172672	FMTFWPJDVNMVJS-FNUHDPNESA-N	530.549	3.417	0	40	KGAB	
Cc1nnc([C@@H]2CCCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)o1	643558883	UTXRPEBINFHNEU-QHCPKHFHSA-N	509.651	3.435	0	40	KGAB	
O=C1C[C@@H](C(=O)NCc2ccc(CN3CCCC3)cc2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)N1	643576498	MXDAWGMESPPLAX-HEVIKAOCSA-N	722.887	3.143	0	40	KGAB	
CC(C)N1CCN(CC(=O)N2C[C@H]3OCCCCCCCCN(C)C(=O)c4ccccc4O[C@@H]3C2)CC1	643582394	XNWFLIDSZSYTNE-KAYWLYCHSA-N	514.711	3.114	0	40	KGAB	
O=C(CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccc2c(c1)CCCC2	2037879808	QVMNNFIMCYOLCT-WJOKGBTCSA-N	530.669	3.471	0	40	KGAB	
CCOC(=O)Nc1ccc2c(COC(=O)CNS(=O)(=O)c3cccc(Br)c3)cc(=O)oc2c1	3454943	OTKKHFJOWKMSLS-UHFFFAOYSA-N	539.360	3.146	0	40	KGAB	aggregator
CC1(C)O[C@@H]2O[C@@H](C(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1	5226039	MOUPYPMMLSEMOS-ATYOPMIBSA-N	583.634	3.135	0	40	KGAB	
C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCc2ccccc21	6144712	WWEXLMSROXWZDX-QGZVFWFLSA-N	508.552	3.393	0	40	KGAB	
CC1CCN(C(=O)Cn2cnc(NC(=O)c3cnn4c(C(F)(F)F)cc(-c5ccco5)nc34)n2)CC1	12848047	BDFLXYWYPBLMBT-UHFFFAOYSA-N	502.457	3.110	0	40	KGAB	
COc1cc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(N3CCOCC3)n2)cc(OC)c1OC	21260985	JIOIUCIUSHRZTG-UHFFFAOYSA-N	513.395	3.350	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59838424	QFIJBMHMWBXLJC-DEOSSOPVSA-N	592.139	3.339	0	40	KGAB	
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	60018030	WLWBYYHMLCACLN-UHFFFAOYSA-N	580.644	3.488	0	40	KGAB	
COc1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2CCC(=O)NCc2ccc3c(c2)OCO3)OCO4)c(OC)c1	102755426	IMNNEJPBTRIHBG-UHFFFAOYSA-N	620.640	3.308	0	40	KGAB	
O=c1c2cc3c(=O)n(CCOc4ccccc4Cl)c(=O)c3cc2c(=O)n1CCOc1ccccc1Cl	105426621	BJBQVYYNHRQUFL-UHFFFAOYSA-N	525.344	3.377	0	40	KGAB	
O=C(CN1C(=O)S/C(=C/c2cc(I)cc(I)c2O)C1=O)N1CCCC1	205854900	VWSRVSLRQGMOCO-WUXMJOGZSA-N	584.173	3.260	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222761547	KNQYKLQFPMNFSD-OAHLLOKOSA-N	544.457	3.432	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222887418	RDDORJNXGKKEHJ-LJQANCHMSA-N	503.640	3.389	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223145505	FDRXZAQMHYDZSF-QFIPXVFZSA-N	510.056	3.448	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1	223349411	ICFBGCIWJUOLPE-UHFFFAOYSA-N	512.953	3.048	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223698386	ANNVVPOWQQQQSS-OAHLLOKOSA-N	530.872	3.422	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223963665	ZEWOLTTWBFDYRH-QGZVFWFLSA-N	557.486	3.145	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1OC	224983171	XACCWRPCCYOCJN-UHFFFAOYSA-N	511.600	3.374	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224987268	HVJZAWYSAAARGA-QZTJIDSGSA-N	510.056	3.447	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260775585	HSVNWMCWLRUKMQ-LJQANCHMSA-N	545.658	3.056	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)CC1	408590038	ISLJYPAXJSUJIH-SFHVURJKSA-N	508.040	3.107	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(Br)o4)c(=O)n32)cc1OCC	408934512	LTGRSHBPHIOZDI-ZMUHTPIZSA-N	533.400	3.171	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409088111	DFFHVKYTVYDUSV-NWKGEQBZSA-N	571.449	3.341	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccccc1OC	409093558	AJDOPGXLDXRCFL-GOOXQAOHSA-N	521.639	3.129	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC	409096005	CECODPFMODIZRL-OWXSRONMSA-N	521.639	3.129	0	40	KGAB	
COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)N(C)c5ccc(Br)cc54)c(=O)n32)c1	409113570	HJHVGWWIJRPPKR-HOGKFDNTSA-N	582.476	3.305	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4\C(=O)Nc5ccc(Cl)cc54)c(=O)n32)cc1	409129349	GJAABDFQUDACQG-AGGMBTAESA-N	523.998	3.171	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(OC)c1OC	409145012	QUKCBZZVGNGBFZ-KGENOOAVSA-N	513.572	3.224	0	40	KGAB	
COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4\C(=O)N(C(C)C)c5ccccc54)c(=O)n32)c1	409162177	SNDIFWDKOADSSK-QQYUXEJHSA-N	531.634	3.321	0	40	KGAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(N(C)C)cc2)ccc1OC(C)=O	409374918	BPZZBIYNPLQPBU-NSOVKSMOSA-N	652.609	3.095	0	40	KGAB	
COc1cc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCCN1CCCC1=O	585281458	JLPJGZGABTVRFY-MHZLTWQESA-N	519.038	3.382	0	40	KGAB	
CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(Cl)cc2)CCC(=O)NC2(CCCC2)C(=O)N1	643577941	KGSOOYHVHYKPFI-LOSJGSFVSA-N	599.128	3.376	0	40	KGAB	
O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)NCc1cn(C[C@@H]2CC(=O)N(Cc3ccccc3)C2)nn1	1889302873	BMKLBPIRYLMZQB-RCZVLFRGSA-N	522.609	3.163	0	40	KGAB	
NC(=O)c1ccc(=O)n([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c1	4897094	HSXPWENRVOVCKB-SKQKNPCBSA-N	582.565	3.153	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C[C@@H]4CCCO4)c3C)c(=O)n2[C@H]1c1cccc(OC)c1OC	8452834	QCBFVGHLKIMOLI-GSTODIIQSA-N	565.692	3.413	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC[C@H]1CCCO1	8791559	KRFNIBVBZRNIBR-NMNXAZNXSA-N	514.626	3.464	0	40	KGAB	biogenic
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC(C)(C)C)c1cc(OC)cc(OC)c1	13029124	ILZKCKLRLIUGOI-RUZDIDTESA-N	511.623	3.360	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)NCCN3CCOCC3)cc2)cc1	13585560	FISNURVOINAZHC-UHFFFAOYSA-N	523.655	3.218	0	40	KGAB	
COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)c1	20005508	UZQQZXXPSFRGLI-OAQYLSRUSA-N	500.573	3.249	0	40	KGAB	
CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)[C@@H](C)S[C@@H]1c1cc(OC)c(OC)c(OC)c1	36665010	HHLJOVQWGRXANV-YEBMWUKDSA-N	503.577	3.377	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](N[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)CC2	95848789	DINYYSXLAGRWQI-MTGHEJBRSA-N	703.763	3.122	0	40	KGAB	
CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCN(C(C)=O)C3)cc1	97963859	NKUSRZKLLDVHMO-SFHVURJKSA-N	532.688	3.218	0	40	KGAB	
CCCCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1/C(=O)N(c2ccccc2)C(=S)N1C	102101182	PWQXPEDJIDWIPY-VQINFILPSA-N	538.720	3.398	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223116196	WZFPTHSOALACNO-VWLOTQADSA-N	551.665	3.348	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223137167	DHEMYCIGDSWSET-NRFANRHFSA-N	509.072	3.123	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223206747	WDXBBFFCNKRMEN-JOCHJYFZSA-N	531.675	3.254	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223469917	RYQMRVQOLJLQSI-AREMUKBSSA-N	571.671	3.385	0	40	KGAB	
COc1cccc(OCCNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)c1	223493606	LOENMBXMEPXNFL-UHFFFAOYSA-N	500.573	3.103	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	224015870	HXLUOSHTJQGVQM-OAQYLSRUSA-N	539.654	3.453	0	40	KGAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	224055496	VZZLUHNJJDRXKP-JOCHJYFZSA-N	523.655	3.486	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	224682538	SJXARYLTKBGSGT-SFHVURJKSA-N	505.612	3.076	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224921185	LJDBHTQKPYYOJM-XMMPIXPASA-N	519.664	3.049	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)CCCCCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)no1	408685394	QOGAGONSGYYRRS-SALAOISXSA-N	527.577	3.917	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409042393	KOCVRCLWXKTSGQ-WNOSOOIWSA-N	662.502	3.353	0	40	KGAB	
COC(=O)[C@H](C)N1C(=O)S/C(=C\c2cc(Br)cc(I)c2O)C1=O	409075429	YRLLIVXTXQCLPO-DZTYSLMWSA-N	512.119	3.357	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409094195	CWVNXUOBHKTUAM-FJWZAKCXSA-N	510.015	3.486	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409152989	GSLCENYKFWNDJM-MNFJDVIQSA-N	676.751	3.478	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC)c3OCC(=O)O)c(=O)n2[C@H]1c1ccccc1Cl	409207512	VSAONFSICXCLFO-CEMPLAKHSA-N	557.024	3.314	0	40	KGAB	
COc1ccc(NC(=O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)cc1	409381966	JFIMBPWPWJIKFU-SXOMAYOGSA-N	639.566	3.037	0	40	KGAB	
CCc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4CCC(C(=O)OC)CC4)nnc23)cc1	2652194	YLKIGSISXIYBGR-UHFFFAOYSA-N	505.600	3.100	0	40	KGAB	
CC(C)CCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2	6134180	DSKUNNZRWOBMQD-OAQYLSRUSA-N	527.578	3.242	0	40	KGAB	
C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCc2ccccc21	6144710	WWEXLMSROXWZDX-KRWDZBQOSA-N	508.552	3.393	0	40	KGAB	
CC(C)(CNC(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O)[C@@H](O)C(=O)O	12877175	XZFSKAUTOQNPFT-ZZBWAXSCSA-N	502.652	3.437	0	40	KGAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1cccc(C(F)(F)F)c1	13112965	VPRAGBDPOQBSBL-UHFFFAOYSA-N	517.957	3.288	0	40	KGAB	
CCOC(=O)C1=C(CSc2nc(O)c3cnn(-c4ccccc4)c3n2)NC(=O)N[C@H]1c1ccccc1	16047225	UUCKGMQCPOFVKU-FQEVSTJZSA-N	502.556	3.485	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@H](C(=O)NC[C@@H]2CCCO2)c2c[nH]c3ccccc23)c1N	38145934	YGBVJZPZRFJEJB-AOMKIAJQSA-N	536.589	3.128	0	40	KGAB	
COc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)Nc4ccc(NC(C)=O)cc4)s3)CC2=O)cc1	60133629	UZTMSJHAWUSFJZ-OAHLLOKOSA-N	540.627	3.228	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(C)C)C(=O)O	70699454	MCXFLSYAJJLCEY-CETHQHJXSA-N	530.625	3.394	0	40	KGAB	biogenic
CN(C)S(=O)(=O)c1cccc(COC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2S(=O)(=O)c2ccccc2)c1	97134108	ZKGBDWFNNWFJOG-VJBMBRPKSA-N	506.646	3.002	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	100091550	CJUAXLNRLJLGGH-DEOSSOPVSA-N	526.567	3.227	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc1OC	100309763	DJZQKAPAEMETBW-DVECYGJZSA-N	567.668	3.142	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)sc2cc(NC(C)=O)ccc21	100876920	MYIUDGMQDFPYHL-QMWYMTRMSA-N	544.655	3.138	0	40	KGAB	
CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCC[C@@H](C(=O)OCC)C4)cc3)cc2)C1	101410814	VVQQHSXLBZZYIC-PSWAGMNNSA-N	592.736	3.281	0	40	KGAB	
CCc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	102100554	LUJNACLWVCHPNV-LJAQVGFWSA-N	553.707	3.312	0	40	KGAB	
CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]2(C(=O)NC(=O)N(Cc3ccccc3)C2=O)[C@H]2c3ccccc3C=NN12	103679997	ZOEQKGZZYIVJKO-FVCFNFBRSA-N	552.587	3.380	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@@H]1c1ccccc1OC	103903692	UENIGUWBAAUJOH-VOMPUTFMSA-N	546.443	3.228	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(=O)(=O)N(C)C)cc3)cc2)cc1	113515836	MLTHMSSTXWPJPO-UHFFFAOYSA-N	532.644	3.381	0	40	KGAB	
Cc1c(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c(=O)n(-c2ccccc2)n1C	113947750	HPTZTYQWHSVMFR-UHFFFAOYSA-N	503.024	3.318	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	215980570	LALJRTQHBWVYIC-UHFFFAOYSA-N	589.692	3.331	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223079491	LLRJSCJAVMYHSX-LJQANCHMSA-N	510.454	3.077	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223684798	OARBULCSFGMJKL-HSZRJFAPSA-N	531.675	3.256	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223850643	USXDKGCURDVBFM-AWEZNQCLSA-N	504.411	3.452	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224055640	OKVOOYODSQDGFE-FQEVSTJZSA-N	515.676	3.500	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCO2	224195746	PHIUDHPTANGTQB-FQEVSTJZSA-N	517.648	3.069	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224697259	PLYRQOTZZBKYJD-OAQYLSRUSA-N	520.051	3.454	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224973598	GTTQSXJTVJVSDN-FQEVSTJZSA-N	541.670	3.486	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225231146	KREQYRVRNMAVIZ-RTBURBONSA-N	535.638	3.433	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225434152	XXFUGVOIDJBAPH-QFIPXVFZSA-N	503.665	3.227	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2nc1O)N(Cc1cccs1)C[C@H]1CCCO1	253501332	WVTXCMQXXPNPIZ-KOSHJBKYSA-N	540.646	3.423	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)COc2ccc(/C=c3\sc4nc(-c5ccncc5)nn4c3=O)cc2OCC)cc1	256055285	AUFJVYHRDSJWKU-JLPGSUDCSA-N	571.615	3.354	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	260994387	ODCNTUMTHBVWPF-LJQANCHMSA-N	519.639	3.467	0	40	KGAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccccc1	408546888	WSLUOMRGMGHYPY-UHFFFAOYSA-N	523.036	3.392	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	408986361	PDCTUNKWAXHLLF-UXKHYLDDSA-N	588.638	3.432	0	40	KGAB	
CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(C(=O)OC)cc3)n2CC)cc1	409151342	BICPOMLJAOEHDE-KRWDZBQOSA-N	525.631	3.462	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409386919	HKQDGZVCLBAIGK-BHUPMCRJSA-N	611.651	3.355	0	40	KGAB	
COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H]1CC(=O)N(C)[C@H]1c1ccc(OC)c(OC)c1OC	524730531	MBRAEVPSSZSKFZ-PFMZIPKWSA-N	531.694	3.361	0	40	KGAB	biogenic
O=C1C[C@@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)N1	643576514	OBMROFAMDGKOAS-LQJZCPKCSA-N	741.861	3.234	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCC(OCCC)CC2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643584567	DKCHVPLFKBTGTC-VMPREFPWSA-N	606.764	3.341	0	40	KGAB	
CC1(C)CC[C@@]2(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2C1	1616057680	WJMMBVSOQPALFO-NLKZNMCZSA-N	634.851	3.465	0	40	KGAB	
COc1ccc(CCNC(=S)N(CCN2CCOCC2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1OC	931903	UWMCXJFDEGLUHL-UHFFFAOYSA-N	538.714	3.414	0	40	KGAB	
COc1ccc(CCN(Cc2ccccc2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1OC	934076	KQGLKICIZQQMNR-UHFFFAOYSA-N	509.588	3.122	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)Cc1nnnn1CCc1ccccc1)OCCO3	1373988	UZEKDSDSZWXYPC-UHFFFAOYSA-N	552.591	3.460	0	40	KGAB	
Cc1nn2c(=O)n(-c3cccc(-n4nnc5c(-c6ccccc6)c(C)nn5c4=O)c3C)nnc2c1-c1ccccc1	1618799	QOOYVEKSTHORBJ-UHFFFAOYSA-N	542.563	3.123	0	40	KGAB	
Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)OCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)cc12	3417154	ZUFDLDWDITVCKK-UHFFFAOYSA-N	544.033	3.246	0	40	KGAB	
NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(S(=O)(=O)Nc5ccc(S(N)(=O)=O)cc5)cc4)cc3)cc2)cc1	8399695	SVPXFKSTMALJMW-UHFFFAOYSA-N	784.876	3.088	0	40	KGAB	
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)c1ccccc1	8449423	YYEFGQNTJCSVBT-URIWNUIQSA-N	560.647	3.014	0	40	KGAB	
CCCCCCc1nc(S[C@H](C(=O)NC(=O)NC)c2ccccc2)c2c(=O)n(C)c(=O)n(CCC)c2n1	13109645	USLCTABROLLVCK-FQEVSTJZSA-N	526.663	3.312	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c(C)c1	20031761	BKMVWECXEFDXIV-UHFFFAOYSA-N	533.716	3.113	0	40	KGAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccc(-n2ccnc2)cc1	20450980	OYCNIINGKCDDDZ-UHFFFAOYSA-N	522.558	3.294	0	40	KGAB	
COc1cc2cc([C@H](c3nnnn3C(C)(C)C)N(Cc3cccnc3)C[C@@H]3CCCO3)c(=O)[nH]c2cc1OC	57608898	YZNTYZDZMUOORT-NBGIEHNGSA-N	533.633	3.452	0	40	KGAB	
COc1ccc(N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	59837562	VQYIZLVNHAVENW-UHFFFAOYSA-N	603.719	3.009	0	40	KGAB	
COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)S(C)(=O)=O)c1	59885283	VKNXUZUARXKFHC-UHFFFAOYSA-N	533.628	3.218	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OC	60042934	PRYBHTXOTMZBBW-RUZDIDTESA-N	574.055	3.495	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(Cl)c1OCC(=O)O	97960090	NHFZGCBXZLRUJD-MOSHPQCFSA-N	546.001	3.197	0	40	KGAB	
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)NCc2ccccc2)cc1	100432192	LALNUKIZDNBZFX-FSYWJVHASA-N	595.696	3.420	0	40	KGAB	
O=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)Nc1cc2[nH]c(=O)[nH]c2cc1Br	102907435	OQFZKXZLUASLFA-UHFFFAOYSA-N	530.286	3.224	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC)CC)c2)sc(C(=O)N(C)C)c1C	103113320	BYGFBPWBOAMMQT-UHFFFAOYSA-N	588.104	3.414	0	40	KGAB	
Cn1c([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2Cl)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)nc2ccccc21	150387330	XHZMYEWKVFUZRV-PIKZIKFNSA-N	636.130	3.437	0	40	KGAB	
COCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222797531	GFVGZFQUZVRCCD-FQEVSTJZSA-N	536.094	3.237	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223046378	ZGHQLHKUNZFDON-ZWKOTPCHSA-N	540.082	3.455	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223435180	DRWKGBCYPKBVNC-GOSISDBHSA-N	516.447	3.321	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223438633	HQBIBGLHZXOXLF-FQEVSTJZSA-N	503.665	3.357	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223902055	KTPWZBXWDDRORQ-SFHVURJKSA-N	524.481	3.467	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223957400	FXVNEUXAEGCWQF-HNNXBMFYSA-N	526.442	3.472	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224730591	RGFSAFSIYXPPIA-QGZVFWFLSA-N	550.475	3.316	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)s1	224820270	VSCMIOCZVDOCRQ-UHFFFAOYSA-N	510.594	3.161	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225689134	IWZBDHSTAOLNEG-GOSISDBHSA-N	571.481	3.042	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C	226072971	MEQAAIKYCXLUHY-UHFFFAOYSA-N	599.775	3.380	0	40	KGAB	
CCN(CC)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	245229333	UNWQKNQSSDQBDI-VNUCZORISA-N	527.668	3.231	0	40	KGAB	
O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccc(F)cc1)CC2=O)N1CCOCC1	253398824	HPEYQBYTIBGMTF-QLOOJWSFSA-N	521.633	3.490	0	40	KGAB	
C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@@H]1[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=C4[C@@]1(C)[C@@H]3O	253529684	LTVCFOSNIVVOBK-NGVNVERWSA-N	618.808	3.042	0	40	KGAB	biogenic,in-vitro
CC(C)c1nc2ccccc2n1CCCC(=O)N1CCC2(CC1)C[C@H](n1cnc3c(N)nc(N)nc31)[C@@](C)(O)CO2	257318000	VMCADXNCCHGGMW-KMRXNPHXSA-N	561.691	3.018	0	40	KGAB	
COC(=O)C1=C2Nc3ccccc3[C@]23CCN2[C@@H]3[C@@]3(CCO[C@H]3[C@@]3(C[C@@H]4C[C@]56CCO[C@@H]5CCN5CC[C@]7(c8cccc(OC)c8N(C3)[C@]47O)[C@H]56)[C@H]2O)C1	257439710	HUWNUSVUJDHPHX-MEEXXBSSSA-N	734.894	3.481	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260990354	PVBPLXBNBKMEPP-UXHICEINSA-N	501.649	3.296	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	408860288	XVHTWEREHGHIGX-XOYGFPHKSA-N	618.506	3.008	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC	408944644	NCOMJTPPXKEEGR-UPWSPCOFSA-N	610.685	3.156	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408985625	OAUXMMHKVTXAFW-WFJXWAAWSA-N	630.675	3.425	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	409007186	UXSFYOCSMUHKHY-UHFFFAOYSA-N	528.439	3.470	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cccc(C)c2)c1	409383101	ULCAJXIOFKGNBQ-GOTSBHOMSA-N	507.495	3.487	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3OCc3ccc4c(c3)OCO4)C2=O)o1	409401325	WVMRSIDZOSJSOB-WOJGMQOQSA-N	506.467	3.475	0	40	KGAB	
O=C(CN1CCCCCCOc2ccccc2N(CC(=O)N2CCC[C@H](CO)C2)c2cncc(c2)C1=O)N1CCC[C@H](CO)C1	643585270	USCXPRGTLYQLQB-SVBPBHIXSA-N	621.779	3.077	0	40	KGAB	
O=C1N[C@H]2CCN(CC(=O)N3CCN(c4ccc(F)cc4)CC3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037879413	VJRZNHOCQRIIGH-FZPFXXBJSA-N	631.793	3.155	0	40	KGAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1	1333392	KLBXXDWMHONSKU-GOSISDBHSA-N	505.618	3.186	0	40	KGAB	
Cc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1	4030440	VECVEJZZVXAQJC-UHFFFAOYSA-N	533.610	3.234	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(OC)c2)cc1	6075013	XPHGPFKOOSYYOB-FQEVSTJZSA-N	511.604	3.144	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C[C@H]1CCCO1)c1nc2ccccc2s1	12620188	BOXRKWSZGOUILB-GOSISDBHSA-N	501.630	3.451	0	40	KGAB	
COc1ccc(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)cc1Cl	20193835	BPVOHHROMCYHIZ-UHFFFAOYSA-N	514.004	3.313	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)N1CCC[C@@H]1C(=O)O	38139918	CFUNPOBDQKNWHN-UHCVVMIDSA-N	528.609	3.244	0	40	KGAB	biogenic
Cc1cc(Cl)c2c(c1)[C@]1(N[C@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2	70700383	JSNHQROVSNMCLC-ZFASCNIYSA-N	545.979	3.246	0	40	KGAB	biogenic
COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2C)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1	100341418	RLOHMAMYKOKNNA-PDDLMNHVSA-N	605.713	3.256	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2C)cc1OC	100413139	LHRXGLLMUMMHDH-ZBLYBZFDSA-N	535.597	3.405	0	40	KGAB	
CCOC(=O)C1=NN(C(=O)Nc2ccc(OC)cc2)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12	100914103	XGMZKPTXMBDOEP-AEFFLSMTSA-N	504.421	3.039	0	40	KGAB	
CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCN(Cc1ccccc1)C2	104054703	QLLMIJQPYYHNSC-UHFFFAOYSA-N	536.654	3.473	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCc3nnc4ccccn34)c(=O)cc1[C@@H](NC(C)=O)CC2	108448690	HFFVURDAJULBAN-QHCPKHFHSA-N	600.676	3.414	0	40	KGAB	biogenic
CNS(=O)(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)c1	222616220	JUZHTAPAKLINBK-UHFFFAOYSA-N	523.677	3.075	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223769327	SNUISRLKWGDLIQ-FQEVSTJZSA-N	531.675	3.254	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224005235	BNUZZRIMKIZVLS-HSZRJFAPSA-N	549.690	3.202	0	40	KGAB	
CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224295184	LBYRWNJNAVFDHG-UHFFFAOYSA-N	557.694	3.246	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224671325	XJGFCEGIEREJMX-IBGZPJMESA-N	535.638	3.085	0	40	KGAB	
O=c1sc2cc(S(=O)(=O)NCc3cccc(CN4CCOCC4)c3)ccc2n1Cc1ccccc1	224757133	UXSHPBHJRXWNRF-UHFFFAOYSA-N	509.653	3.422	0	40	KGAB	
COc1ccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1S(=O)(=O)N1CCOCC1	225585197	AJVOEGMQCJKSJA-UHFFFAOYSA-N	526.030	3.359	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409109172	ZCFOBGLIGXZMNJ-XSZPGNIMSA-N	551.665	3.138	0	40	KGAB	
CCCc1cc(Nc2ncc(C)s2)nc(C2CCN(C(=O)[C@H]3[C@@H]4C(=O)N(C)C[C@@]45C=C[C@H]3O5)CC2)n1	409412910	PALRZQFJVPHHDC-STLTWMRASA-N	508.648	3.055	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)c(C)c3)C2)cc1OCCCn1ccnc1	585281537	KZAROBNJJQKWOM-SSEXGKCCSA-N	536.673	3.452	0	40	KGAB	
O=C1NC(=O)[C@]2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4[C@H]32)C(=O)N1Cc1ccccc1Cl	2346402	XVPAMUMQXVETCO-MUAVYFROSA-N	539.979	3.273	0	40	KGAB	
CCC(=O)Oc1cccc(N2C(=O)[C@@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3cccc(OC(=O)CC)c3)C(=O)[C@H]42)c1	4428137	XVISMBYXNPWKBF-UZBMPCKFSA-N	542.544	3.045	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N(Cc1cccs1)C[C@@H]1CCCO1	6239156	WVTXCMQXXPNPIZ-UUOWRZLLSA-N	540.646	3.010	0	40	KGAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2ccccc2S(=O)(=O)N(C)C2CCCCC2)cc1	12623428	QLWQYVYONPTDGW-UHFFFAOYSA-N	523.677	3.346	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1OC	12716812	BQBCFKZNTUIUAR-NRFANRHFSA-N	525.631	3.453	0	40	KGAB	
CC(=O)NCc1ccc(S(=O)(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2ccc(C)cc2C)cc1	13011936	PDHDAEHQLSDXIO-RUZDIDTESA-N	520.611	3.484	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2	20009846	XPZOEINPZDQKAY-IBGZPJMESA-N	502.976	3.283	0	40	KGAB	
CSc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C(=O)N1CCCCC1	26116240	BWGXRDLEPTYUDI-UHFFFAOYSA-N	517.673	3.270	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CSc2nncn2CC(=O)Nc2ccc(C(=O)OCC)cc2)cc1	35655320	AHBLDAZQWFYXHE-UHFFFAOYSA-N	511.560	3.001	0	40	KGAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1	57589568	CPSXXPPLMUZSKV-VWLOTQADSA-N	500.603	3.490	0	40	KGAB	
COc1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC	59966099	BWIBHZVDZOQCRN-LJQANCHMSA-N	546.667	3.488	0	40	KGAB	
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(=O)CN4CCN(C(=O)OC(C)(C)C)CC4)ccc3OCC)nc12	72130508	YPOYLHNWQKDIMR-UHFFFAOYSA-N	538.649	3.410	0	40	KGAB	in-vitro
Cc1cc2c(=O)n(NC(=O)CSc3nnc(-c4cc(C5CC5)nc5c4c(C)nn5C)n3C)c(C)nc2s1	98046157	QPZVYTUTWBKQOR-UHFFFAOYSA-N	535.659	3.200	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)ccc1Cl	102999676	DCOWXBLYVXOWMQ-HZPDHXFCSA-N	503.964	3.039	0	40	KGAB	
C[C@H](c1ccccc1)n1c(SCC(=O)N2CCCC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	103103598	IOYPBIBUBNZAHU-HXUWFJFHSA-N	541.699	3.290	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1	103603306	GQSHUFLGGNMAMV-YGYUYSJASA-N	552.609	3.486	0	40	KGAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1C(=O)OC	109224547	SFTIRROIHWNNPI-ACCUITESSA-N	539.614	3.162	0	40	KGAB	
Cn1c(=O)[nH]c(=O)c2c1nc(SCCCCSc1nc3c(c(=O)[nH]c(=O)n3C)n1CCc1ccccc1)n2CCc1ccccc1	150560084	RWVKOQKMTGTVJL-UHFFFAOYSA-N	658.810	3.310	0	40	KGAB	
COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC	205802278	GEMCOWMUGKCEFB-RQZCQDPDSA-N	527.393	3.058	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	215944874	JEDZLOGQZQTDFB-UHFFFAOYSA-N	577.681	3.477	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222856637	IHQBIJOVFWBZJW-SANMLTNESA-N	553.681	3.164	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222902424	SBKSBGRTJQOUJO-GOSISDBHSA-N	510.056	3.101	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223065358	HNIDRCMJJGSWTO-KRWDZBQOSA-N	568.490	3.277	0	40	KGAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224071589	FIGXJEBIPMDSRT-INIZCTEOSA-N	500.448	3.355	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224467478	AUPAHMOCPHLESM-SFHVURJKSA-N	601.507	3.255	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224622172	IQZWOYVQUQBRSF-QHCPKHFHSA-N	515.676	3.370	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224643359	DORWUIOJYHEYOD-XMMPIXPASA-N	503.665	3.349	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224680171	FWEGJFRTPBEVBE-SFHVURJKSA-N	524.481	3.467	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224717036	KUFMCRVHEQGTRO-GOSISDBHSA-N	524.481	3.467	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225401730	VYROKXZHNJVMQR-NRFANRHFSA-N	540.082	3.457	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225412641	RZERADUDPQQJSS-ZWKOTPCHSA-N	510.056	3.301	0	40	KGAB	
CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C	255998511	RAQNTCRNSXYLAH-BRAGFWJNSA-N	638.883	3.296	0	40	KGAB	
CC(C)N1CCC(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)CC1	257294805	QVUWQPYDXGPBGB-DHLKQENFSA-N	505.103	3.220	0	40	KGAB	
COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)c1	408654669	KTIVOEVLVDVHFR-ZDUSSCGKSA-N	543.882	3.051	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408906414	JDJFSBBVDVEFOP-WLGHQHAYSA-N	538.622	3.310	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(N(C)C)o3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408933994	CDVGTJCLOZCLPY-DDYRAIOVSA-N	566.861	3.492	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@@H]3C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409040873	YYCLTGUCUUGVJC-IAQXYPRLSA-N	669.181	3.263	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C3\C(=O)N(C)c4ccccc43)c2=O)=N1	409115802	HKSVYHCUXNQRGF-MYXKAAJQSA-N	524.577	3.360	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3OCC(=O)Nc3cccc(F)c3)C2=O)o1	409399384	HQRZYEFTWFPIHT-YBFXNURJSA-N	523.473	3.324	0	40	KGAB	
COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)c1OC	3340104	QXIGHZVEJZQFIV-UHFFFAOYSA-N	518.371	3.071	0	40	KGAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1	6089846	FKXJQHQFTSCWNF-OAQYLSRUSA-N	508.604	3.065	0	40	KGAB	
COc1ccc(C)cc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1	12485954	YBQPKNDEAOAIFS-QFQXNSOFSA-N	505.571	3.396	0	40	KGAB	
COc1ccc(-c2n[nH]c(SCC(=O)N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)n2)cc1	12644002	CXFLLQHYBILJNS-UHFFFAOYSA-N	523.640	3.259	0	40	KGAB	
Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1	12702001	BMXRQVQXKOUTFP-RDGATRHJSA-N	506.607	3.358	0	40	KGAB	
Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)o1	12714965	ZGAVGCRSCJQZDA-UWJYYQICSA-N	511.604	3.026	0	40	KGAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)cc3Br)c2)CC1	13006106	STOKQMGTGMQKBZ-UHFFFAOYSA-N	517.243	3.400	0	40	KGAB	
C[C@H]1CCc2c(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)csc2C1	16043887	GWMRWIHDTZQSGN-AWEZNQCLSA-N	513.037	3.343	0	40	KGAB	
Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)c1	30751749	SYAWPYCRBSNWFF-GOSISDBHSA-N	502.618	3.292	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	59652148	CUSPWTXFTJDLHE-UHFFFAOYSA-N	555.653	3.265	0	40	KGAB	
CCOC(=O)C1=C(C)C2[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]21	68581450	GLXXBGZNRWYSIT-QDOUPJLISA-N	558.587	3.145	0	40	KGAB	
CC(=O)N[C@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	100468855	HXHNRIXTVIPAQY-HXUWFJFHSA-N	533.519	3.000	0	40	KGAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1	102099320	SHOBWNSIGDHZFM-FCHUYYIVSA-N	564.561	3.260	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1Cl	106365102	ONDKDXLSHZEBKT-UHFFFAOYSA-N	580.084	3.204	0	40	KGAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1	138854675	PBKMFNNLOCKPMU-OAQYLSRUSA-N	537.613	3.472	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222583310	LGJOTNHQXBCBMC-NZQKXSOJSA-N	533.691	3.234	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222806999	CTVWQOVCQCMJFX-QGZVFWFLSA-N	538.066	3.209	0	40	KGAB	
CCOCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223152808	SUQHRXAZPJXKFF-WJOKGBTCSA-N	641.762	3.408	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223697325	FNBDFVUMRHFFGR-NRFANRHFSA-N	503.665	3.226	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224717151	UUXNZEMHKSJCIJ-GOSISDBHSA-N	524.481	3.467	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224900732	SKPWKPRNYRGJKM-INIZCTEOSA-N	558.484	3.474	0	40	KGAB	
CCOc1ccc(-c2noc(CN(C)C(=O)CCCN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)n2)cc1	225316713	DOIXQOKNJSXCQA-UHFFFAOYSA-N	530.603	3.111	0	40	KGAB	
CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CN(C(=O)c3ccc(F)cc3F)CCO2)CC1	257283551	OYURQMWJESNASG-VWLOTQADSA-N	507.965	3.073	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Cl)c1OCC(=O)OC	409036604	LTTSDQYVBXDUKE-WNOSOOIWSA-N	571.051	3.402	0	40	KGAB	
COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccc(O)c(I)c1	409059550	QOZGSEOCONOZAC-YBEGLDIGSA-N	524.336	3.153	0	40	KGAB	
COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C[C@@H]4CCCO4)CC(=O)N23)cc(OC)c1OC	2149913	GKZSVBLZGICNGG-GYDRKIPBSA-N	505.571	3.058	0	40	KGAB	biogenic
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(O)c(OC)c2)cc1	6822127	BTORYSBNOXLZBK-OAQYLSRUSA-N	525.631	3.404	0	40	KGAB	
O=C(C[S@](=O)CC(=O)N(CC(=O)NC1CCCC1)c1cccc2c1CCCC2)Nc1ccc(F)cc1	12473040	ISDLPRGGLMRKLE-PSXMRANNSA-N	513.635	3.484	0	40	KGAB	
CCCCOC(=O)c1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1	12542278	WRDQFQNNBVHFNP-RTBURBONSA-N	503.621	3.492	0	40	KGAB	
CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1C	12596465	UDSFNLZPPSYCSP-UHFFFAOYSA-N	526.011	3.432	0	40	KGAB	
Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1	19940593	FZLONIVYAMRKNX-NLFFAJNJSA-N	503.582	3.053	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)c1ccc(Br)cc1	22273359	MRFUKVVODUPRHY-UHFFFAOYSA-N	509.163	3.458	0	40	KGAB	
O=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1CN(Cc1ccccc1)CN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O	100053577	LUCZBTVPCUMDBT-CGXNFDGLSA-N	502.398	3.439	0	40	KGAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O	101108250	OOKZLVXRWDGOLS-MOLUGRFGSA-N	538.535	3.261	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccc(OC)c(OC)c2)sc(Cc2ccc3c(c2)OCO3)c1C	103088981	XBCLIOKMZSNMRW-UHFFFAOYSA-N	598.630	3.482	0	40	KGAB	
COC(=O)c1cc(NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc(C(=O)OC)c1	113515396	XMPXHWFZNHXOAD-UHFFFAOYSA-N	543.573	3.464	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	215978412	HANZUGRPBASKJI-QFIPXVFZSA-N	542.683	3.496	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	222896403	PHTKWRCTOBZRSY-JOCHJYFZSA-N	523.655	3.405	0	40	KGAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)c2cnc3sc4c(n3c2=O)CCCC4)c2ccccc2O1	223041436	OYPNVVNGWKWYQU-JOCHJYFZSA-N	500.580	3.359	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223262241	BZGZXNQHJSDUQK-GOSISDBHSA-N	516.447	3.321	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223961151	NJHGGYLXTSHKEK-HSZRJFAPSA-N	549.690	3.202	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224091243	GZOIZUYFYVLFOB-GOSISDBHSA-N	571.481	3.247	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1	224432048	KHOXJZHYTHGOGQ-UHFFFAOYSA-N	535.666	3.075	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224498391	IYDALXMMFOQTAZ-LJQANCHMSA-N	585.508	3.289	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225657759	NYAACLZFQQDZDQ-WZONZLPQSA-N	524.634	3.300	0	40	KGAB	
CCCCCn1c(COc2ccccc2C)nnc1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	248256003	KSTCYVLCPQMALH-NWWWPDLMSA-N	620.725	3.104	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260887942	KSDFOVDMKIMNFG-HXUWFJFHSA-N	519.664	3.049	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260920318	GOXVQHBMQHUPKZ-CVDCTZTESA-N	549.690	3.201	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261030529	XBLMAJRUVIESGL-XXBNENTESA-N	506.644	3.161	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1ccc(Cl)c(Cl)c1	408592200	KODKPUZGDYMVPD-UHFFFAOYSA-N	514.431	3.230	0	40	KGAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(I)c1OCc1ccc(C)cc1	408595602	XMBOPCXQPUXDAH-LZYBPNLTSA-N	522.295	3.165	0	40	KGAB	
COC(=O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC	409010630	CQLPFRBSKDZRRH-LZYBPNLTSA-N	540.285	3.084	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	409023356	LBQYWOAROMFAIT-KIHONOKQSA-N	559.040	3.486	0	40	KGAB	
O=C(CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O)Nc1ccc2c(c1)OCO2	409158093	XHWBHPNRVIQZQO-SOFYXZRVSA-N	524.292	3.401	0	40	KGAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCC(=O)OC)C1=O	409236098	QZZVOGCFXSPFPA-WOJGMQOQSA-N	516.348	3.095	0	40	KGAB	
CN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CCO2)C1=O	643556895	QQKZBCYCGKKABQ-LJAQVGFWSA-N	529.678	3.495	0	40	KGAB	
Cc1cc(C)n(CC(=O)N(C)CCCC[C@H]2C(=O)N(C)CCCCCOc3ccccc3C(=O)N2C)n1	643559297	CSXFGHFQEQZJSW-DEOSSOPVSA-N	511.667	3.291	0	40	KGAB	
Cc1ccc(C(C)C)c(OCCNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)c1	643579306	XPLHSBLRBSPISP-VMPREFPWSA-N	614.743	3.380	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	1217075	BITXMSRNTSMCMZ-VLOXRPPESA-N	529.014	3.478	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O	1374231	HBGBNBGLZZHXCK-QFIPXVFZSA-N	518.574	3.268	0	40	KGAB	
COc1cc(-c2nc3s/c(=C4\C(=O)N(Cc5ccc(F)cc5)c5ccccc54)c(=O)n3n2)cc(OC)c1OC	3637527	JODNJGVOSGFTSS-GYHWCHFESA-N	544.564	3.448	0	40	KGAB	
COc1ccc(Cn2c(SCC(=O)Nc3cc(C)[nH]n3)nc3ccc(N4CCOCC4)cc3c2=O)cc1	9473660	LABMLEZBSLXEMP-UHFFFAOYSA-N	520.615	3.052	0	40	KGAB	
CC(=O)Nc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)cc1	9519884	RPBVQIUHJOQZNK-UHFFFAOYSA-N	510.616	3.271	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccccc3OC)nn2C)c1	12601992	VPQHMAKPCOWZAT-JQVVWYNYSA-N	526.659	3.269	0	40	KGAB	biogenic,in-vitro
Cc1ccc(C)c(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC2CCCC2)c1	19941217	IGWBVVDVDWVXTO-QATCLMTPSA-N	527.643	3.200	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)c(Cl)c3)cc2)n1	22533607	TUEHQIRSHUBDII-UHFFFAOYSA-N	509.997	3.171	0	40	KGAB	
COC(=O)c1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	100089906	RUOMFRHPFDPHDH-UHFFFAOYSA-N	544.582	3.342	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5F)sc4n3)CC2)cc1Cl	102350187	GSOUSZCDQQVMAZ-UHFFFAOYSA-N	550.037	3.126	0	40	KGAB	
CCOC(=O)C1=C(CSc2nnc(COc3cccc(Br)c3)n2N)NC(=O)N[C@H]1c1ccc(C)o1	102818502	QHZKWMQTTJGWKP-IBGZPJMESA-N	563.434	3.198	0	40	KGAB	
CCN(CC)c1ccc(C(=O)NCCOC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1	102939701	UTABELXJHLDEPX-UHFFFAOYSA-N	558.484	3.447	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)NC2CCC(NC(=O)c3cccc(S(=O)(=O)N(CC)CC)c3)CC2)c1	102979837	SOYVMJNMHNYDRV-UHFFFAOYSA-N	592.784	3.219	0	40	KGAB	
CCOC(=O)CN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)c2ccccc21	103011021	DNDREFAXGFZAGV-IQPSUQMJSA-N	544.007	3.465	0	40	KGAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)CC1	222621166	DUGVUHSGRUBDRF-AREMUKBSSA-N	567.639	3.346	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223004030	OACFTIWQNCKFIY-QGZVFWFLSA-N	540.480	3.086	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223078873	UBVTXLLGQIUOPY-INIZCTEOSA-N	511.591	3.071	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223205131	ZFCIXVDEXCMTBI-NRFANRHFSA-N	517.648	3.212	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223286052	DSLMDMBADSQOGE-HSZRJFAPSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(CCNC(=O)[C@@H](c2ccccc2)N(Cc2ccccc2)C(=O)CN(C)S(C)(=O)=O)cc1OC	223331211	XXIMQZAQQLSAQX-MUUNZHRXSA-N	553.681	3.024	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223722198	FLPUUFZUBCSZQS-SFHVURJKSA-N	538.066	3.211	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225451243	JQYWVEHSLCTSTF-AWEZNQCLSA-N	516.845	3.032	0	40	KGAB	
Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c1	225928325	QHVXWNWUKSEPOF-VWLOTQADSA-N	521.639	3.077	0	40	KGAB	
COC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Br	408551995	QTFNUUGPPWSMAV-RIYZIHGNSA-N	562.236	3.422	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)c1	408702546	BNPBCLLOPRXECS-QGZVFWFLSA-N	591.664	3.069	0	40	KGAB	
CCOC(=O)Oc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1OC	409012140	HSPFZHQJMRZZNB-ASSGYOTOSA-N	626.684	3.376	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@H]3C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409040884	YYCLTGUCUUGVJC-PEIDGHJYSA-N	669.181	3.263	0	40	KGAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)c(O)c(I)c2)C1=O	409231951	LWUKHVCPOUXPHK-RIYZIHGNSA-N	619.153	3.141	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OC)c(OCCCn3cc(C)cn3)c2)C[C@@](O)(COc2ccc(F)c(F)c2)C1	585275114	XBJZSIVSRICKJP-PMERELPUSA-N	588.652	3.048	0	40	KGAB	
CC(=O)N1CCC[C@H](c2cc(CCC(=O)N3CCN(C)CCCN(C(C)=O)c4ccccc4C3)nc(C)n2)C1	643554442	SVAVEKUCROVKGX-VWLOTQADSA-N	534.705	3.161	0	40	KGAB	
O=S(=O)(c1ccc(Br)cc1)N1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1	863592	PWRBLSDKRPFMKU-UHFFFAOYSA-N	538.283	3.297	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	2305188	MTPDPHNFEVQQTL-YVVITCHPSA-N	537.638	3.399	0	40	KGAB	
Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@H]1[C@@]1(C3)C(=O)NC(=O)N(C2CCCCC2)C1=O	9356677	QDKIITKWRHUGJP-ZTOMLWHTSA-N	511.582	3.060	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(C)o2)cc1OC	12715284	XVZIRAOVSIYYCN-LJQANCHMSA-N	515.592	3.046	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@@H]1c1ccc(O)cc1	16740715	UUBXVRGULXZXPU-PRWBYUBPSA-N	516.522	3.114	0	40	KGAB	
CCCCNc1nnc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)s1	32910553	SBRAAZCSKFNTJG-UHFFFAOYSA-N	506.075	3.155	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ncnc4c(Cl)cc(Cl)cc34)CC2)c(C)c1	33622539	JLISRBLIXLJFNQ-UHFFFAOYSA-N	509.415	3.465	0	40	KGAB	
Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl	59677159	LAFHARLSRDFFQT-OFNKIYASSA-N	579.126	3.370	0	40	KGAB	
O=C(N[C@@H](CO)C(=O)O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C1=O	70705227	BWJLSHHSCDHIIP-UMXIMWEHSA-N	558.978	3.480	0	40	KGAB	biogenic
O[C@H](COc1ccc(Br)cc1)CN1CCN(C[C@@H](O)COc2ccc(Br)cc2)CC1	97951561	OCGOIOAZSKRMJB-BGYRXZFFSA-N	544.284	3.009	0	40	KGAB	
CCN(C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)[C@H]1CCS(=O)(=O)C1	97979454	RWEDWRADADPCIR-OTOIZHKDSA-N	561.616	3.238	0	40	KGAB	
O=C(O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccccc2O)c2sc(=O)[nH]c2S[C@@H]31	101174937	IHJNDCVVDVBQQE-QFJARQKFSA-N	514.625	3.260	0	40	KGAB	
COC1(OC)C[C@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@@H](S(=O)(=O)c1ccccc1)[C@@H]2S(=O)(=O)c1ccccc1	102944762	MAUOGJCYMNQDCN-XPGKHFPBSA-N	555.674	3.091	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1CCOCC1	103011860	ONVQSIQKXTYFEQ-JOCHJYFZSA-N	564.664	3.320	0	40	KGAB	
COCCN(C(=O)COC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	103060386	WBVPJMCXROPZDR-UHFFFAOYSA-N	559.623	3.135	0	40	KGAB	
CCc1ccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)cc2OC)cc1	106710020	FRLVAVPMAVFSIU-HAHDFKILSA-N	539.610	3.170	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	108025177	LZSQFPDQNKBZND-XXMKCSCWSA-N	530.650	3.112	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222675734	XIVMNVUJNDYJKS-CYBMUJFWSA-N	506.839	3.431	0	40	KGAB	
C[C@@H](C(=O)NCc1ccncc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222890630	SOZWLABTOIAUJB-FQEVSTJZSA-N	538.645	3.328	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223070421	VGBYLYQIPIRHLW-FQEVSTJZSA-N	503.665	3.410	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223128554	RBJYXMKANREERQ-OAQYLSRUSA-N	531.675	3.256	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223431374	QNRZJMDNFIJPCE-RUZDIDTESA-N	541.645	3.377	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223701569	DWEZGWYCRPAPBU-HSZRJFAPSA-N	502.681	3.064	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223864884	IEZOJBCZDBZHBE-INIZCTEOSA-N	575.444	3.140	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224699903	IHYNDZVWJCOTMD-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225510476	RUVZTLSFQRJZOY-NZQKXSOJSA-N	531.675	3.254	0	40	KGAB	
CCN1C[C@@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@]34[C@H]2[C@H](OC)[C@]2(OCO[C@]25C[C@@H](OC)[C@@H]2C[C@@H]3[C@@H]5[C@@H]2OC)[C@@H]14	257466093	KOWWOODYPWDWOJ-WUZACTASSA-N	694.822	3.055	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)(C)C	260935352	IDQNETQDYQPWGM-LJQANCHMSA-N	506.644	3.079	0	40	KGAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O	408547994	BMBYXPGUWJVPSO-LZYBPNLTSA-N	662.174	3.239	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409108735	XQIUKBZZEDTRAI-RPISRQAYSA-N	594.671	3.364	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c2=O)=N1	409171541	DFDCFVPTPNKCIX-MGXIGDRJSA-N	600.722	3.173	0	40	KGAB	
COc1cccc(CCCNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCC[C@@H]3COc3ccccc3C(=O)N2)c1	643566225	AXDGXTPNUOZZTE-POLDFPFKSA-N	612.727	3.044	0	40	KGAB	
O=C1CCCCCN1CCCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(F)c3)C2)c1	2037946937	LALWXYKHGKKNDU-XCZPVHLTSA-N	500.611	3.374	0	40	KGAB	
O=C(COc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1)N[C@H](Cc1ccccc1)C(=O)O	2097513	ILIIIYWMESFEKC-JOCHJYFZSA-N	501.491	3.422	0	40	KGAB	biogenic
COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)n1C	3364206	UHNNJBVSBWJKFZ-UHFFFAOYSA-N	539.643	3.429	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1ccccc1	4461302	SOPNUILPUGLVST-YSFSTTGISA-N	540.597	3.399	0	40	KGAB	
CC(=O)OC(C)(C)/C=C\C(=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	5085862	IXQKXEUSCPEQRD-ONZVOSDNSA-N	558.712	3.499	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2)cc1	7059561	TXKOQUWCIIQHDX-JOCHJYFZSA-N	523.615	3.288	0	40	KGAB	
COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNS(=O)(=O)c3cc(OC)ccc3OC)n(C)n2)cc1	12601926	CMEKSKQELMDLNV-MZKRTTBSSA-N	526.659	3.269	0	40	KGAB	biogenic,in-vitro
CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)CN3CCN(CC(=O)Nc4nnc(SCC(=O)Nc5ccc(C(C)=O)cc5)s4)CC3)s2)cc1	98002641	JFWXYKXRGGYPAQ-UHFFFAOYSA-N	782.956	3.451	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)cc1OC	100277640	VQEJJKVIJXMOPD-MNNSJKJDSA-N	618.647	3.053	0	40	KGAB	
CC(C)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](c5ccccc5O)[C@H]34)[C@@H]2C1=O	101174946	JCKKXGZNNQHJKE-FAWVGBRISA-N	514.625	3.115	0	40	KGAB	
COc1ccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1S(=O)(=O)NCCN(C)C	102892223	UMDJGUCAYWEXIU-UHFFFAOYSA-N	572.678	3.361	0	40	KGAB	
Cc1ccc(NC(=O)[C@H](C)N2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1S(=O)(=O)N1CCOCC1	103139404	OFBHUROJEQVHSM-HMILPKGGSA-N	556.685	3.108	0	40	KGAB	
CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4cc(C(F)(F)F)ccc4N4CCN(CCO)C[C@H]43)C2=O)cc1	103899961	BTODOKUVNWTBCC-JYFHCDHNSA-N	530.547	3.330	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)N1CC=C(c2ccc(F)cc2)CC1)OCO3	222481745	ZYUKLDRANUVCFG-RLWLMLJZSA-N	530.560	3.440	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222907548	WTDCUVUEFOSPOU-HNNXBMFYSA-N	530.872	3.422	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	223104036	GTMOODBRXLTDNC-OALUTQOASA-N	507.628	3.322	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223402583	LSJCTIAXQOZYRX-OAHLLOKOSA-N	526.442	3.472	0	40	KGAB	
CCOc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@@H](CC)C(=O)NC)S(C)(=O)=O	223498140	QGKLEHVVVIMQCV-QFIPXVFZSA-N	503.665	3.227	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224922122	QHTYGDLVCSOORF-HSZRJFAPSA-N	507.628	3.180	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@]3(CCCN(CC(=O)Nc4ccc5c(c4)n(C)c(=O)n5C)C3)OC[C@@H]2CC(C)C)cc1	257325042	WREWPQMVKMNGGF-QABMSTFYSA-N	583.755	3.094	0	40	KGAB	
Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCCN3CCOCC3)CC2=O)cc1	408579778	OWYMBXLVHKQWDK-NRFANRHFSA-N	587.515	3.275	0	40	KGAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(Cl)c1	408636944	WPJRYXAERIKLPG-UHFFFAOYSA-N	535.972	3.011	0	40	KGAB	
O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409067792	ZNRMTXMOQKTDTQ-UHFFFAOYSA-N	525.602	3.090	0	40	KGAB	
COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)Nc5ccc(Cl)cc54)c(=O)n32)c1	409115459	MKAZZRCETDRKSG-HOGKFDNTSA-N	554.024	3.180	0	40	KGAB	
COc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)cc1	409381964	JFIMBPWPWJIKFU-RRPNLBNLSA-N	639.566	3.037	0	40	KGAB	
COc1cc(CN2CCC3(CC2)C[C@H](N(C)C(=O)OC(C)(C)C)[C@@](C)(O)CO3)ccc1OCCN(C)C	585272924	NLWSTRROCPBNNK-IGKIAQTJSA-N	521.699	3.377	0	40	KGAB	
O=S(=O)(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1	826748	HQQMCZRZIYCWEW-UHFFFAOYSA-N	553.511	3.395	0	40	KGAB	
COc1ccc(Cc2nn3c(=O)/c(=C/c4cn(-c5ccccc5)nc4-c4ccc5c(c4)OCCO5)sc3nc2=O)cc1	1283034	BOCXHVHOFMJEOG-PKAZHMFMSA-N	577.622	3.282	0	40	KGAB	
C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3nnn(O)c3c2)cc1)C(=O)Nc1ccc(F)c(F)c1F	3379783	GGYPVCOXZVXYAM-NSHDSACASA-N	535.460	3.071	0	40	KGAB	
C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(=O)Nc1ccc(F)c(F)c1F	6144718	GVVANLQSMXSSIP-NSHDSACASA-N	534.472	3.258	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1	6601728	IJHBEGRGQKYZBT-AUSIDOKSSA-N	537.642	3.215	0	40	KGAB	
CCOc1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2ccc(S(N)(=O)=O)cc2)c1	6631313	XUXUIDOPWVPHLB-XMMPIXPASA-N	552.678	3.306	0	40	KGAB	
CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)cc2)CC1	8898134	XEJPZFWYADJLOF-UHFFFAOYSA-N	508.669	3.413	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(NS(=O)(=O)c4ccccc4)c3)CC2)cc1	10112119	YSOLKUKBSSHKLS-UHFFFAOYSA-N	513.641	3.251	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(C)o2)cc1	12472906	ASFFZIAVXHQWCJ-JOCHJYFZSA-N	519.583	3.439	0	40	KGAB	
CCCCN(C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O	12906652	PHBUPYUVNFNGRJ-SFHVURJKSA-N	504.031	3.258	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1	13148837	BHIWOIIINXDTMV-UHFFFAOYSA-N	523.677	3.461	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1	59837939	BBDWIXJWCVPOTP-UHFFFAOYSA-N	557.694	3.300	0	40	KGAB	
CCc1c2c(nc3ccc(OC(=O)N4CC[C@@H](N5CCCCC5)C[C@H]4O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	67665097	DDBHYRUFETXXKP-AVSRAWEBSA-N	602.688	3.410	0	40	KGAB	in-vitro
C[C@@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2-c2c(O)ccc3cc(Oc4ccc5ccc(=O)oc5c4)c(=O)oc23)[C@H](O)[C@H](O)[C@H]1O	67912117	IKMYHRZEPWIULH-JJPXTECOSA-N	628.542	3.377	0	40	KGAB	biogenic,in-vitro
Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O	98050569	FQIXUFHSVOHYSW-UHFFFAOYSA-N	553.710	3.143	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NCC1CCC(C(=O)O)CC1	101382508	QBXTWRTXUYHOGT-BDBAHPOVSA-N	562.667	3.012	0	40	KGAB	
C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	102975469	DCGYVSUVOPZBLD-GFCCVEGCSA-N	544.032	3.034	0	40	KGAB	
CO[C@H]1OC[C@@H](O[C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	150482726	UJCYJPBHCOSNDQ-CGJWQQIWSA-N	692.670	3.271	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c1	222675347	VHVXYGMIDZJADR-UHFFFAOYSA-N	503.602	3.030	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCO2	222763180	POEPUDKNMXOLMX-AWEZNQCLSA-N	530.430	3.042	0	40	KGAB	
COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccc(F)cc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1OC	222861156	XZBVLGOKTISUCN-JOCHJYFZSA-N	585.698	3.381	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223078751	HLPKCZIHYOTLHU-HXUWFJFHSA-N	506.644	3.081	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223128473	HJFQMIRDOPKNQC-FQEVSTJZSA-N	517.648	3.213	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223256516	NGYWFPRBBJRMGY-GOSISDBHSA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223987644	VILBYVKHBQKDPE-NRFANRHFSA-N	569.680	3.461	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	224312971	FHAGLKXIAYNARQ-SANMLTNESA-N	606.122	3.276	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)c2ccc(OCC)c(CN(C)S(=O)(=O)c3ccc(Cl)cc3)c2)CC1	224838087	UBIKUHVGRHUDFX-UHFFFAOYSA-N	524.039	3.474	0	40	KGAB	
C[C@@H]1C[C@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@@H]1[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	263583833	BTPYUWOBZFGKAI-CSEPIKEGSA-N	620.824	3.121	0	40	KGAB	
O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCN1CCOCC1	408617602	CSNFSFOGQBPIDV-UHFFFAOYSA-N	520.866	3.286	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)ccc1Br	408652669	GNPOKVJTPZVDMG-AWEZNQCLSA-N	508.756	3.086	0	40	KGAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2nnc(C)s2)C3=O)cc1	408681150	FEEMFADIKANTSY-UHFFFAOYSA-N	508.512	3.009	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc2c(c1)OCO2	408704996	WVCXNQFZYYCHBP-UHFFFAOYSA-N	513.538	3.329	0	40	KGAB	
CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1I	409097190	LQBSAQIJJPEXRR-OVCLIPMQSA-N	533.340	3.221	0	40	KGAB	
O=C(NCCc1ccccc1)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	409116643	KYDYURRKEXOZBD-SSEXGKCCSA-N	632.764	3.362	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OC)c(OCCCn3ccnc3C)c2)C[C@@](O)(COc2cc(F)cc(F)c2)C1	585273252	BLJQJQAXAMVGCN-PMERELPUSA-N	588.652	3.048	0	40	KGAB	
CNC(=O)C12CCCCN(C(=O)c3cccc(N(C)C)c3)CCOc3ccccc3C(=O)N(CC1)CC2	643574110	CFSXRHQYPCXCET-UHFFFAOYSA-N	506.647	3.426	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN3CCCOCC3)cc2)CC(=O)N[C@@H](CC(C)C)C1=O	643585064	OJKWZUPEUBRNDQ-CONSDPRKSA-N	649.833	3.266	0	40	KGAB	
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)O)C(C)(C)C)cc1	1857797447	LYAMSRXTXVKKIC-TVZXLZGTSA-N	572.728	3.263	0	40	KGAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cn4nc(C(F)F)c(Cl)c4C4CC4)[C@H]3SC2)s1	2798378	YGSHJEPLTCCPBF-SCLBCKFNSA-N	577.060	3.042	0	40	KGAB	
CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1	3933946	ZFZOHFAASQHWER-YPKYBTACSA-N	697.789	3.337	0	40	KGAB	
CC[C@@](C)(C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21	8694429	LCIOJDBDQQSDFE-LJAQVGFWSA-N	527.629	3.499	0	40	KGAB	
Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)cc1	12706160	KDVFLFHOLFDWKY-AUSIDOKSSA-N	521.643	3.433	0	40	KGAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1	25767323	AELREFANBYQCML-VMPITWQZSA-N	501.624	3.093	0	40	KGAB	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1	38141707	TWQWRHIQRAZHPR-WCMUQTBRSA-N	576.639	3.007	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	58825345	XZFJIFVKKVCIRF-BUDOKORBSA-N	517.401	3.471	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	59852827	AUPNDZUGDYTAHQ-UHFFFAOYSA-N	545.643	3.103	0	40	KGAB	
CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1	72139939	LKFNQYUGYYZQAU-UHFFFAOYSA-N	571.744	3.022	0	40	KGAB	
COC(=O)c1cc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc(C(=O)OC)c1	95929393	VJZTZSKADUFFQB-QHCPKHFHSA-N	500.511	3.221	0	40	KGAB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)COC(=O)c3cccc(Cl)c3)C2=O)cc1OC	96400491	WBWGJFCFYTXPHG-YBFXNURJSA-N	504.948	3.367	0	40	KGAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)OC)CC(C)(C)NC4(C)C)cc2)CC1	97963588	JZGLHFIFESORHS-UHFFFAOYSA-N	592.740	3.409	0	40	KGAB	
CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@H]([C@H]21)[C@H]1C(=O)N(CC(=O)Nc2ccc(Cl)cc2)C(=O)[C@@H]31	101942516	DKFGAYHDYXEGOX-DJJPAPDTSA-N	504.033	3.348	0	40	KGAB	
O=c1cc(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nc2sc(-c3ccccc3F)nn12	102350205	IHCSBXQKLJEGMH-UHFFFAOYSA-N	526.040	3.179	0	40	KGAB	
C[C@@H](OC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	102975333	LKKAWGHCWKYDAR-HXUWFJFHSA-N	561.620	3.139	0	40	KGAB	
CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@H](O)CO	113568483	MJUVRTYWUMPBTR-INIZCTEOSA-N	520.504	3.395	0	40	KGAB	in-vitro
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@@H](C)C(=O)NCc2cccnc2)cc1	222965830	JRRWSWSUVZQXHZ-NRFANRHFSA-N	550.681	3.197	0	40	KGAB	
COc1cccc(OCCNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223856736	MHHCLNCTUOZLCZ-UHFFFAOYSA-N	560.625	3.120	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1	224415042	MNRTYBZYQHPYOZ-JOCHJYFZSA-N	584.160	3.252	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2ccc(F)cc2)cc1	224722051	ZXANZICSBQVGSH-UHFFFAOYSA-N	527.618	3.178	0	40	KGAB	
COc1cc(N(CCCC(=O)NCc2ccc(OC)c(OC)c2)S(C)(=O)=O)c(OC)cc1Cl	224917167	TXALOKPRTUFSEY-UHFFFAOYSA-N	501.001	3.237	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	225195025	INHLIOSPSDABGA-AWEZNQCLSA-N	505.946	3.288	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225232529	CGOPFSCQIFAPJN-QZTJIDSGSA-N	521.611	3.043	0	40	KGAB	
CCCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3OC)ccc21	225729840	CSLPCMIURSPNMW-UHFFFAOYSA-N	511.647	3.067	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2c(OC)cccc2OC)cc1OC	226011325	CABODSLHTSPMRH-UHFFFAOYSA-N	528.627	3.271	0	40	KGAB	
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@H](O)[C@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C	257101407	TYLVGQKNNUHXIP-LQLWGYJGSA-N	811.881	3.165	0	40	KGAB	biogenic
COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260779633	ZUGSDKZTTSNYNF-QGZVFWFLSA-N	526.055	3.065	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	260911398	FSHRIRPDPSRUKU-QPPBQGQZSA-N	502.681	3.064	0	40	KGAB	
CCOC(=O)c1c(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)sc2c1CCCC2	408705162	ZFPQJTRVVMGBHL-AWEZNQCLSA-N	508.618	3.368	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OCC(=O)OC)cc3Br)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035987	KUDHBHBPQQXUGF-NKRVQNRKSA-N	733.590	3.072	0	40	KGAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)N(CC(=O)OC)C2=S)cc1	409140892	GQAFFSNFQGSCEH-XYGWBWBKSA-N	562.648	3.046	0	40	KGAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409391069	XTIGOQVHIJYKMN-SBXHHDGASA-N	531.634	3.324	0	40	KGAB	
COc1ccc(OCC(=O)Nc2ccc(C(=O)NCc3c4c(c(OC)c5c3OCO5)CN(C)CC4)cc2)cc1	524729850	LTGWRNTVVYHTBD-UHFFFAOYSA-N	533.581	3.368	0	40	KGAB	biogenic
COc1ccc(CN2CCOC[C@](O)(COc3ccc(F)c(F)c3)C2)cc1OCCn1cc(C)cn1	585280839	ASHWDTMZIHHLMV-SANMLTNESA-N	503.546	3.200	0	40	KGAB	
Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)NC[C@@H]1CCCO1	1901593	GJMJISOANKBFHD-FQEVSTJZSA-N	553.666	3.454	0	40	KGAB	
COC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1	6904186	YHVLMDIPXCIVMX-UHFFFAOYSA-N	502.574	3.039	0	40	KGAB	
CC(C)(C)c1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1	12401062	WDZPIVROBAKXQK-XMMPIXPASA-N	500.477	3.022	0	40	KGAB	
Cn1cccc1[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21	12480345	CDGIQQXIUWCGPK-IBVKSMDESA-N	521.021	3.489	0	40	KGAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(NC(C)=O)c2)CC1	12527627	DBDDTPSLHBPNEY-UHFFFAOYSA-N	513.664	3.214	0	40	KGAB	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O	12659229	PPECFUNMFLWSTN-GXAPCQQTSA-N	501.620	3.257	0	40	KGAB	biogenic
COc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1S(=O)(=O)N1CCCCC1	13134745	JILPYILEDRSJMO-UHFFFAOYSA-N	516.041	3.026	0	40	KGAB	
COc1ccccc1N1C(SCC(=O)Nc2ccc(Br)cc2)=N[C@@H]2CS(=O)(=O)C[C@@H]21	32640192	XNGNZRZOJHRAKY-WBVHZDCISA-N	510.435	3.171	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)Cc2ccccc2)cc1OC	59837534	DHTTWDVFXRXGCA-UHFFFAOYSA-N	601.747	3.386	0	40	KGAB	
C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)C2=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12	67913931	DUJMJQPOBYAAIO-KTJRSVTNSA-N	515.603	3.251	0	40	KGAB	biogenic,in-vitro
COc1c(OC(C)=O)ccc(OC(C)=O)c1-c1cc(=O)c2c(OC(C)=O)cc(OC(C)=O)c(OC)c2o1	96023644	ARXXHQVYAGXNBP-UHFFFAOYSA-N	514.439	3.178	0	40	KGAB	biogenic
COC(=O)Cn1c2c(sc1=O)[C@@H](c1cc(OC)c3c(c1OC)OCO3)CC(=O)N2c1cccc(OC)c1	100251174	BGTUEFJLNAFAQF-MRXNPFEDSA-N	528.539	3.038	0	40	KGAB	
COc1cc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)cc(OC)c1OC	101008266	SVPCJWYRGYFZQN-UHFFFAOYSA-N	531.491	3.116	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	222459771	BGMRWIFMIKQTSW-FDDCHVKYSA-N	507.628	3.322	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)(C)C	222699003	IDQNETQDYQPWGM-IBGZPJMESA-N	506.644	3.079	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223219533	HVQITAGMEDCAOY-XMMPIXPASA-N	573.618	3.485	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223435539	DPCVMAMRINOBLL-SANMLTNESA-N	539.654	3.453	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223645375	SSJWRESHMMSYOI-QHCPKHFHSA-N	519.664	3.192	0	40	KGAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	224056612	TVKUEZAJODVNAS-JOCHJYFZSA-N	553.681	3.495	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224538394	UUGWBGXJYIRTRL-DEOSSOPVSA-N	501.649	3.235	0	40	KGAB	
O=C(NCc1cccc(CN2CCOCC2)c1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1	224750829	GLASSKKVLFVNAR-QHCPKHFHSA-N	506.068	3.030	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224772173	SZQCOYYRBSCZRV-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225051832	QUEVPKASLWBABI-SFHVURJKSA-N	513.582	3.457	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)N(C)C)c1	260768970	GBCWHCJVVUVKEP-HSZRJFAPSA-N	528.719	3.435	0	40	KGAB	
CCOC(=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	408685847	LZJMGKXGDLAZST-DAQNBYSMSA-N	502.523	3.360	0	40	KGAB	
CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408686428	SKPASYFGCCZUEN-IAEISPRFSA-N	509.784	3.416	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1	408693917	BKQSAFSRZDYFPC-UHFFFAOYSA-N	508.618	3.252	0	40	KGAB	
COc1ccc(NC(=O)CN(c2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)c(OC)c1	408779222	CAPPHGIIMVWPFC-UHFFFAOYSA-N	536.610	3.336	0	40	KGAB	
COc1ccc(-c2coc3cc(O[C@H](C)C(=O)O[C@H](C)C(=O)O)cc(O[C@H](C)C(=O)O[C@H](C)C(=O)O)c3c2=O)cc1	2060993753	MKZQAVAJLTZSEG-KLHDSHLOSA-N	572.519	3.036	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc4c(n3)[nH]c3ccccc34)cc2)n1	2151788	IEDVTODLWHFRPR-UHFFFAOYSA-N	520.600	3.445	0	40	KGAB	
CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1cc(Cl)cc(Cl)c1	3271848	GGKJLPASFISRFA-KRWDZBQOSA-N	549.454	3.347	0	40	KGAB	
CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)c2C(N)=O)C1	4177828	CMCQKRDKHMULBX-MRXNPFEDSA-N	504.678	3.429	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6445326	VNTFUDWMLJNOSX-XUZZJYLKSA-N	535.605	3.001	0	40	KGAB	
O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccccc2Cl)oc1NCCN1CCOCC1	13726961	OWRIEPCEHBHOKY-UHFFFAOYSA-N	505.980	3.343	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	19941605	ZCUFIHIRILCEJL-DEOSSOPVSA-N	501.591	3.387	0	40	KGAB	
COc1cc([C@H](C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)[C@H]2COc3ccccc3O2)cc(OC)c1OC	38141510	DJHJBSJEMNMGQL-FQLXRVMXSA-N	597.709	3.203	0	40	KGAB	
COc1ccc([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	70707113	GHHJKYMMPLYQAF-IUVRIDBFSA-N	568.586	3.223	0	40	KGAB	biogenic
CCOC(=O)C1=C(CSc2nnc(-c3ccnn3C)n2C2CC2)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1	97948126	XXMFBIIVQJLTIC-QFIPXVFZSA-N	553.645	3.132	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(S(N)(=O)=O)cc2)cc1O	100292974	YUVBPBPPEHDNMG-NDEPHWFRSA-N	592.678	3.016	0	40	KGAB	
O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1	102101779	DCJJABUIGZYZMX-MHZLTWQESA-N	560.098	3.403	0	40	KGAB	
CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)S(C)(=O)=O)cc1	216131267	XXJBTUBXIGRGMS-GOSISDBHSA-N	547.659	3.086	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222428953	XNSLSIKPGBJWCJ-JOCHJYFZSA-N	519.664	3.110	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224963134	MACDVAQFHYIDDV-AWEZNQCLSA-N	512.415	3.081	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225503494	BGXQDKOIWSVYTR-HYBUGGRVSA-N	503.665	3.492	0	40	KGAB	
COc1cccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225512871	ZATKIWPMBWXHBJ-NRFANRHFSA-N	503.665	3.492	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225581088	NAZZFIXRMZVEBS-SANMLTNESA-N	537.682	3.464	0	40	KGAB	
C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@H]3C)ccc2Cl)C[C@@H](C)O1	245228296	OENMYQFODNMISZ-FLXNRXMOSA-N	501.045	3.378	0	40	KGAB	
COc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260875568	GQLUTAGGGYJGCF-JOCHJYFZSA-N	517.692	3.473	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)Oc3ccccc32)cc1	260890723	QQBUOVDULJSYKJ-MUUNZHRXSA-N	599.731	3.321	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(OC)c1	260910981	DJAFVCFQUKOJKQ-GOSISDBHSA-N	540.082	3.313	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)C1	408597503	XCPIAHINAPGGBE-AWEZNQCLSA-N	526.995	3.192	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408927201	OUXPBQDSWQZAGV-IBYCJETLSA-N	556.596	3.379	0	40	KGAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)cc(Br)c2O)C1=O	409245446	SZBULLKPKNRNOZ-VGOFMYFVSA-N	525.153	3.457	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(F)cc2)cc1	409409844	JISBOOMHPIHBAK-UHFFFAOYSA-N	555.628	3.493	0	40	KGAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2F)CCC(=O)NC2(CCCC2)C(=O)N1	643572403	WNPKWTJANZOAEV-DQEYMECFSA-N	566.674	3.025	0	40	KGAB	
O=C1C[C@@H](C(=O)NCCCOc2ccccc2)NC(=O)c2ccccc2OCCCCCCNC(=O)[C@H](Cc2ccc(O)cc2)N1	1615157284	KNLQXSKTYMZEPS-KYJUHHDHSA-N	630.742	3.263	0	40	KGAB	
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1OC[C@@H](N)Cc1ccccc1)C(=O)O	2037879961	ZIJWTIKPEBINTO-OEOAZWSVSA-N	524.017	3.219	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1	1374819	KSWPEBACKVVRHZ-OAQYLSRUSA-N	510.595	3.135	0	40	KGAB	
NS(=O)(=O)c1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N23)cc1	2964310	WVYHQFNJBSOEPD-VWLOTQADSA-N	586.699	3.109	0	40	KGAB	
COc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nnc2-c2cc(Cl)ccc2OC)cc1Cl	3390166	BVHGWEKCENVZBZ-UHFFFAOYSA-N	577.450	3.213	0	40	KGAB	
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)OCc1ccccc1	5957702	ZGJOKKROJVVMTJ-DQEYMECFSA-N	506.555	3.104	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1	6601730	XRVOXYPTKREJNZ-VGOFRKELSA-N	541.605	3.045	0	40	KGAB	
CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)Nc1ccc(F)cc1	9424210	OWXKARNNFXLIHD-QFIPXVFZSA-N	507.653	3.411	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1	12531207	OUIVSGJBAWVOIR-UHFFFAOYSA-N	500.042	3.407	0	40	KGAB	
Cc1nc2ccccc2n1CC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	12659132	NFTUDCFYNITUQW-UHFFFAOYSA-N	504.996	3.355	0	40	KGAB	
CCC[C@H](NC(=O)Cc1c(C)c2cc(Cl)c(OC)cc2oc1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	15970762	QCVIPUOULRSXHG-SFTDATJTSA-N	528.989	3.403	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22866269	FQDFFPLCIWUFRV-SANMLTNESA-N	545.644	3.304	0	40	KGAB	
CCOc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)cc1	72331993	WFKVSQWNVYTVIV-UHFFFAOYSA-N	504.543	3.006	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccc3c(c2)OCO3)[C@H](C(=O)NC2CCCCC2)c2cccs2)c1N	100272496	QZHDNQCJBCUILC-NRFANRHFSA-N	541.655	3.447	0	40	KGAB	
CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O)C1CC(CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1	100284000	LXFOLMYKSYSZQS-ZUDHOWKCSA-N	562.719	3.323	0	40	KGAB	
O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100352977	DVLNRJKGCMFUAW-NVQXNPDNSA-N	557.644	3.168	0	40	KGAB	
C[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C[C@@H]2CCCO2)cc1	100380809	MMDCDEILOWFYLB-UNMCSNQZSA-N	535.688	3.058	0	40	KGAB	
Cc1ccc(N2C(=O)NC(=O)/C(=C(\NCCCN3CCOCC3)Nc3ccc(Cl)cc3)C2=O)c(C)c1	101378170	JVUXDFRXVOLKFK-FCQUAONHSA-N	512.010	3.175	0	40	KGAB	
COc1ccc(Oc2coc3cc(O[C@@H]4O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)ccc3c2=O)cc1	103692526	MRKBUKQVEVNIGL-AEZBWTHASA-N	614.556	3.056	0	40	KGAB	
COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4cc(OC)ccc4OC)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1	104207609	QKHAKCBSXYIUTO-BKKFENPESA-N	511.534	3.474	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	139697462	ALFLPAVYWLPQCN-UHFFFAOYSA-N	558.000	3.459	0	40	KGAB	
CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(OC(C)C)cc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170621342	USEQJURBTPVLOL-YOGXEWEVSA-N	616.616	3.067	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1	216397025	MQPHRBMXTFQSSR-UHFFFAOYSA-N	542.683	3.496	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	222878638	PPDAZBOALPPPGG-OAQYLSRUSA-N	509.628	3.096	0	40	KGAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223481063	HYOHAHGENZAVTM-IBGZPJMESA-N	500.448	3.355	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223819198	VUYGYIFOJVLLDF-LJQANCHMSA-N	521.083	3.429	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224237354	VXHHBSVUKVTNAP-KRWDZBQOSA-N	506.024	3.064	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC	224958392	CLBPPUDHTVXJEQ-UHFFFAOYSA-N	520.604	3.245	0	40	KGAB	
CCOc1ccc(-c2noc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)cc1	225493839	VJBFQPDYRSGCPE-UHFFFAOYSA-N	502.568	3.334	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225632962	RFMCPDLMDDOQTC-RUZDIDTESA-N	543.089	3.339	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225655631	XBLMAJRUVIESGL-WMZHIEFXSA-N	506.644	3.161	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)C2CCCCC2)cc1	226064022	NIASALNUDIPNFF-DEOSSOPVSA-N	516.616	3.376	0	40	KGAB	
CN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CCCN(S(=O)(=O)c3c(F)cccc3F)C2)CC1	257222466	DTKHUUGRUMXKIG-VWLOTQADSA-N	525.593	3.118	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)CC1	408592082	NSOHOZRKLCMADY-UHFFFAOYSA-N	521.639	3.483	0	40	KGAB	
COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)N5CCCC5)cc4)c(=O)n32)c1	409168666	NYYSCVIEWNFQOU-SFKHYTNKSA-N	605.713	3.205	0	40	KGAB	
CCOC(=O)c1cc(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)ccc1Cl	409393985	ZWCIQCHGYBBZLF-UHFFFAOYSA-N	529.022	3.435	0	40	KGAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(I)c1OCC(=O)OC(C)C	409402529	WEMBRYBAKFSZRT-MFOYZWKCSA-N	612.373	3.493	0	40	KGAB	
CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1N[C@H]1CC[C@H](OC)CC1	1772768825	KBHZCRDGGWIHQF-SAIGFBBZSA-N	580.778	3.476	0	40	KGAB	
COC(=O)Cn1cnc(S(=O)(=O)N2CCO[C@@H](c3cccc(Nc4ncc(Cc5ccccc5)s4)n3)C2)c1	2037836051	OATAKBDWCYRABC-OAQYLSRUSA-N	554.654	3.004	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	680789	CXVXFRBPDXZREU-HVUZKSCUSA-N	525.627	3.255	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	1807204	OCPKOPHWUIZPTB-UHFFFAOYSA-N	502.574	3.205	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	2058860	ADIBKCOFSPHIMV-WLJFKGHSSA-N	541.423	3.486	0	40	KGAB	
Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCOCCOCCN(C(=O)[C@H](CC(C)C)NS(=O)(=O)c3ccc(C)cc3)CCOCC2)cc1	4018409	KTHOLWCFQOJMJH-HEVIKAOCSA-N	752.997	3.110	0	40	KGAB	
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)Nc2ccc(C)cc2)[C@@]3(C)CO)C1	4236721	CFNQSQWVQAALGO-JCEDDHLOSA-N	529.678	3.225	0	40	KGAB	biogenic,in-vitro
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc2ncccc2c1	6134441	KFNBCXQKWCDMIF-UQBPGWFLSA-N	574.663	3.454	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c1	8774701	FZJVVSGUPCHUGG-UHFFFAOYSA-N	517.648	3.235	0	40	KGAB	
O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(F)(F)F)c1ccccc1-n1cnnn1	12551695	AKGOCHRMEKSEAK-UHFFFAOYSA-N	510.498	3.030	0	40	KGAB	
CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3)cc2)CC1	22829477	LTSSJTSHSLOOEM-UHFFFAOYSA-N	505.438	3.400	0	40	KGAB	
CCn1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2C)=C(C)N=3)n1	22838156	DYWGDVUXNMCPOD-OWXSRONMSA-N	513.623	3.407	0	40	KGAB	
CCN(C(=O)COC(=O)c1ccccc1Nc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	32666477	AWNVAVZJGGHZKK-UHFFFAOYSA-N	513.554	3.121	0	40	KGAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1	59838229	RQCJLVTZTNPDKF-RUZDIDTESA-N	562.113	3.331	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	59853032	HRXLPIOPUBSMNQ-UHFFFAOYSA-N	535.619	3.355	0	40	KGAB	
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4cc(OC)c(OC)c(OC)c4)c(=O)n32)ccc1OC(C)=O	97946246	NSMVCDHKAXARCM-GRXWAMFVSA-N	610.685	3.394	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1	97960157	ICXLGADNNMFWCI-CXUHLZMHSA-N	521.311	3.196	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	100793532	MTPDPHNFEVQQTL-YHHBSCGTSA-N	537.638	3.399	0	40	KGAB	
O=C(COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc2ccccc2c1)NC(c1ccccc1)c1ccccc1	102778553	GRPLXMKMFLOXLW-BDYUSTAISA-N	544.629	3.413	0	40	KGAB	
Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)CC2=O)cc1	103057479	YCUBEZISSHAKRQ-GOSISDBHSA-N	534.034	3.358	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	103692630	RXIOQRJGJTYZPF-NUKLZVDMSA-N	618.975	3.281	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222907487	WTDCUVUEFOSPOU-OAHLLOKOSA-N	530.872	3.422	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223602442	ZBGNWKGJAXRDME-JOCHJYFZSA-N	507.628	3.322	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(OC)c1	223803705	FRXPXCRTPQBAIZ-FQEVSTJZSA-N	531.675	3.254	0	40	KGAB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)c1ccc(S(C)(=O)=O)cc1	223866204	LMISSHVNGGDOLW-HNNXBMFYSA-N	517.044	3.302	0	40	KGAB	
O=C(Nc1nnc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)s1)c1ccc(Cl)cc1	223989408	XBLWFZDVPGADPM-QPJJXVBHSA-N	504.037	3.464	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224291482	HNPKZOHWMPQUST-IBGZPJMESA-N	507.628	3.180	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224542937	MOMRSOZDWTZCSZ-HSZRJFAPSA-N	531.675	3.194	0	40	KGAB	
CCOc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	224552997	XCMWKBLOTOWIDS-UHFFFAOYSA-N	583.707	3.446	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224836352	DDYRWXAVWXKNQD-QGZVFWFLSA-N	524.039	3.168	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225228644	OFXPGBBWBDOQOB-ZWKOTPCHSA-N	505.612	3.126	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225542764	FYXACSFEAUQKKE-AREMUKBSSA-N	540.661	3.133	0	40	KGAB	
CCN(CC(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1cc(C)ccc1OC	226055686	FSEJPFOMUPGZDF-SANMLTNESA-N	551.665	3.167	0	40	KGAB	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](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	257527087	QWPXBEHQFHACTK-STZHWJHLSA-N	565.063	3.117	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21	260753550	ZPZIPGMRTPYYHN-XMMPIXPASA-N	558.056	3.122	0	40	KGAB	
COC(=O)c1cc(NC(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCCC3)c2)cc(C(=O)OC)c1	408678617	TZRLSUPBIXMHSF-UHFFFAOYSA-N	504.561	3.132	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)c2ccccc2OC)cc1	409028620	QKXQLXAFSDOODN-UHFFFAOYSA-N	525.627	3.257	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	2355549	PCUHIOHPEZTSMB-IGSWSUAKSA-N	508.596	3.214	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)NC(=O)NCc3ccco3)nc2c1	2652331	PQQXAEGJAREYHI-UHFFFAOYSA-N	516.557	3.348	0	40	KGAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(N)=O)C1	4177793	BMOXXOBHRDDBAD-UHFFFAOYSA-N	534.660	3.179	0	40	KGAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2cccs2)cc1	6075105	MDDMSBXGVBIKPR-SFHVURJKSA-N	501.634	3.193	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2cccnc2)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1N	6445124	JJSRMHWNWDOZBJ-QFIPXVFZSA-N	536.564	3.198	0	40	KGAB	
COc1ccc(OC)c([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)c1	6924617	SPHVSATUZVDODJ-QFIPXVFZSA-N	541.605	3.427	0	40	KGAB	
CCCCCN(C(=O)CCC(=O)OCCOc1cccc(Cl)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O	12866756	ZCYXTMKVEGMLJB-UHFFFAOYSA-N	523.030	3.498	0	40	KGAB	
Cc1cc(=O)c(C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)nn1-c1ccccc1Cl	13097289	PMAAFXUSOMZCKT-UHFFFAOYSA-N	509.994	3.120	0	40	KGAB	
COc1ccc(CN2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	15957593	DQGWYEUEMBFIPM-YTEUAAESSA-N	506.562	3.340	0	40	KGAB	biogenic
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)cc2c1	19940744	VJZVZZKFZBNYIV-SHQCIBLASA-N	513.646	3.163	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1	20041142	AHGUMPQFDUEVEM-UHFFFAOYSA-N	503.602	3.435	0	40	KGAB	
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)CC2)cc1	70687588	KZEFBUGIMPTBHU-KYJUHHDHSA-N	616.740	3.417	0	40	KGAB	biogenic
C[C@@H]1O[C@@H](O[C@@H]2[C@H](C)O[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)C[C@H]2O)C[C@@H](O)[C@@H]1O	94303272	WDJUZGPOPHTGOT-UAKHFSNGSA-N	764.950	3.247	0	40	KGAB	
O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)c1cccc(S(=O)(=O)N2CCOCC2)c1	103113516	HLELUSBGUGNZRB-HSZRJFAPSA-N	558.012	3.489	0	40	KGAB	
O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc([N+](=O)[O-])cc1Br	106063118	YLKURFGIAWVNAB-UHFFFAOYSA-N	526.365	3.327	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	222519050	QLYYSGVLCUDANF-YADARESESA-N	519.664	3.192	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCCCO)cc1	223163171	LCNUBRKSTVIMCP-MUUNZHRXSA-N	569.699	3.195	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223185009	USFJNZJYABQPPY-QGZVFWFLSA-N	506.024	3.208	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223297113	XUQCCAGVGIUJQB-QHCPKHFHSA-N	502.681	3.330	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223389561	SMIXQYOAAGOEAY-HXUWFJFHSA-N	516.447	3.321	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224004980	DGVILLQSRDZISA-HSZRJFAPSA-N	549.690	3.202	0	40	KGAB	
Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2Cl)c1	224453573	YYHBPAVXNOULEW-UHFFFAOYSA-N	594.111	3.279	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224591623	ZYAVKDUHJMUXPU-DEOSSOPVSA-N	559.685	3.446	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224949925	UEYAGTGJPMRBQE-FQEVSTJZSA-N	541.670	3.486	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	225756857	RGAGKHCORKKBPF-HYBUGGRVSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1OC	260821562	YIDMMOAYOXDGMG-HXUWFJFHSA-N	531.675	3.254	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	260841853	AWRKZWATAJQOQG-QGZVFWFLSA-N	526.055	3.065	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260892258	DAEPEONFZKRIBP-RDPSFJRHSA-N	520.671	3.203	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260907060	FMFXZOCQICWNSE-MSOLQXFVSA-N	540.082	3.455	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409101434	TZNYJDZIIYBJOJ-KMBIYUNPSA-N	551.665	3.138	0	40	KGAB	
COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1OC	409387642	CXXPJRWSXDWXTD-QGZVFWFLSA-N	511.438	3.226	0	40	KGAB	
CN(c1cccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1)S(C)(=O)=O	409411520	IIDJXKYTKMOCBN-UHFFFAOYSA-N	517.629	3.066	0	40	KGAB	
CCCc1cc(Nc2ncc(C)s2)nc(C2CCN(C(=O)[C@@H]3[C@H]4C=C[C@@]5(CN(C)C(=O)[C@H]35)O4)CC2)n1	409412908	PALRZQFJVPHHDC-KKSJDHSTSA-N	508.648	3.055	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)cc1	1060702	UKJNMKSBILDPLH-UHFFFAOYSA-N	506.584	3.327	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cccnc1)Cc1ccco1)OCO3	6445119	JDRTWJOYRSVTFD-HFZDXXHNSA-N	541.568	3.202	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O	12563509	NOUPFDZMWFPMQC-UHFFFAOYSA-N	521.661	3.302	0	40	KGAB	
Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	13095536	PBXRYULQPFWZIM-BKUYFWCQSA-N	516.480	3.017	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccccc4OC)CC3)cc2c1	22866460	CNJWFXZUNUXIKZ-YWEHKCAJSA-N	543.672	3.172	0	40	KGAB	
O=C(COc1ccccc1F)N1CCN(Cc2cc(=O)n3nc(-c4ccc(Cl)cc4)sc3n2)CC1	35535473	PWRPYMYXPQWZKM-UHFFFAOYSA-N	513.982	3.334	0	40	KGAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4cc5c(cc4s3)OCCO5)cc2)C[C@@H](C)O1	38139143	KAHVZVZZWIYKGE-RTBURBONSA-N	574.725	3.464	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	60028298	ODXRTRWWVWAOJZ-UHFFFAOYSA-N	588.546	3.325	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1OC	100309504	NSTOVZVKILNQEN-OAQYLSRUSA-N	543.671	3.345	0	40	KGAB	
CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc1)n2CCOC	100873228	SZVVLYDKIYZVCV-SDORMZKBSA-N	533.672	3.287	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)sc2c1CCC2	103135716	GMCFANSNVFHFLD-UHFFFAOYSA-N	548.561	3.283	0	40	KGAB	
COc1ccc(C(=O)N[C@H](NC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)C(Cl)(Cl)Cl)cc1	104150544	OAQRMMADAQQUII-WAWZGNHOSA-N	529.877	3.277	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1	150400255	HPNOYQCUMWEGHE-NDEPHWFRSA-N	675.185	3.222	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222572392	PNAJVMJRZOVHIQ-XMMPIXPASA-N	533.572	3.256	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222625442	FXMGUMNGUCMDGL-OAQYLSRUSA-N	507.628	3.241	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	222836786	KNDWYIMZSOUOOY-KRWDZBQOSA-N	510.056	3.447	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223158910	BGXFYHNZUATQKW-VWLOTQADSA-N	551.665	3.266	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224637505	UKDFOQKGFWGFSY-KRWDZBQOSA-N	513.035	3.034	0	40	KGAB	
COc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225592257	AIYNDRRUUPHBPF-IBGZPJMESA-N	507.628	3.322	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	260918478	GLGOHPWDQSGGKS-SFTDATJTSA-N	503.665	3.410	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1	408550588	DQMNVVTVJZOYCE-UHFFFAOYSA-N	529.518	3.171	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408686491	NGRLOSNZVIXHHY-DYGZNBHYSA-N	510.974	3.473	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409045953	QIBYXXLLHBHVLQ-CJIXEESDSA-N	575.643	3.230	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCC(=O)Nc3ccccc3C)C2=O)o1	409399536	JJTDMXWQGYFIJE-MOSHPQCFSA-N	519.510	3.494	0	40	KGAB	
COCC12CCCCN(C(=O)CC3CCN(S(C)(=O)=O)CC3)CCOc3ccccc3C(=O)N(CC1)CC2	643578514	FIILXZCRVJSEQA-UHFFFAOYSA-N	549.734	3.008	0	40	KGAB	
O=C(CN1C(=O)c2ccccc2C1=O)OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl	3583501	DQEDLSRMQDFZHH-UHFFFAOYSA-N	523.954	3.135	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	5767866	HKBCLKRVQCJQGZ-KEPDVDLCSA-N	616.763	3.393	0	40	KGAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(O)cc2)c1	6134218	FYHSEWOEWJXXRP-OAQYLSRUSA-N	511.604	3.089	0	40	KGAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC(C)(C)C)c1ccc(OC)cc1	6600069	JRCCMTZLPFJNAJ-QHCPKHFHSA-N	512.611	3.161	0	40	KGAB	
COC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21	13603033	QTQVIERYYHKCCU-AGXSTUJCSA-N	505.162	3.065	0	40	KGAB	
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ccc(NC(C)=O)cc4)ccc3OCC)nc12	18128495	PUGVITRSNNRNRD-UHFFFAOYSA-N	524.603	3.434	0	40	KGAB	
COc1cc(C(=O)Nc2ccc(C(N)=O)cc2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC	22254551	NPLFVCADPJPQRP-UHFFFAOYSA-N	501.536	3.160	0	40	KGAB	
COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(OC)c(OCC(N)=O)c2)cc1	96115359	GYTYRXXDTICQRB-BVAGGSTKSA-N	516.506	3.206	0	40	KGAB	biogenic
NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCO3)[C@@H](C(=O)NC2CCCCC2)c2cccs2)c1N	100272527	MTTKIIQBEHAQKF-HXUWFJFHSA-N	527.628	3.451	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1OC	100309500	NSTOVZVKILNQEN-NRFANRHFSA-N	543.671	3.345	0	40	KGAB	
O=C(NCCCN1CCOCC1)c1cc(Br)cc(Br)c1I	101055524	QJCYMVMIUIETHT-UHFFFAOYSA-N	532.014	3.268	0	40	KGAB	
COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)co1)CC2	101679783	NQUVTIPYRDPBEF-UHFFFAOYSA-N	537.588	3.082	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(S(=O)(=O)NC)ccc3C)c(C)c2)cc1	222809272	QORCZDQTTGPRKW-UHFFFAOYSA-N	547.655	3.429	0	40	KGAB	
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223040521	ZZQXSISQCKXNAJ-YTTGMZPUSA-N	618.800	3.148	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223159264	WQDDVIDTSQLNMZ-HSZRJFAPSA-N	501.649	3.377	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224326041	LBJRGPCNZJSAJI-HXUWFJFHSA-N	526.055	3.067	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	224726007	QKGALGKHRGTYAQ-SFHVURJKSA-N	582.517	3.318	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224747306	JPGGYBRISPWPCS-NRFANRHFSA-N	543.686	3.398	0	40	KGAB	
Cc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)c(I)c1	225029062	VURNTJSKQBJFEZ-UHFFFAOYSA-N	513.401	3.096	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	225195561	VRYUEXMDTDJRSC-CQSZACIVSA-N	505.946	3.288	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	225397053	BSRXMMNRAKBUHW-PMACEKPBSA-N	503.665	3.356	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225570048	PBMOVRDTIHPLAX-QGZVFWFLSA-N	513.035	3.034	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1	226006801	SWMQLBPNVRCTLQ-UHFFFAOYSA-N	572.547	3.176	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	260761362	TZWBLGXRIKJEPM-XMMPIXPASA-N	503.665	3.492	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	261040283	YOJRCPRZUJNAEQ-RTBURBONSA-N	507.628	3.322	0	40	KGAB	
Cc1cc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)ccc1Br	408572957	AUHCFKIRWMHGFL-LAUBAEHRSA-N	530.419	3.423	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)Cc1ccc(Br)cc1	408620720	KWCVYTUCPKNEMF-UHFFFAOYSA-N	500.846	3.213	0	40	KGAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1ccc(Br)c(Cl)c1	408652701	GWFNVLRRXQLIME-GFCCVEGCSA-N	529.174	3.431	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408686029	RQUDVVCIHHWMOH-XQOSCOKLSA-N	538.556	3.237	0	40	KGAB	
COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccncc4)c(=O)n32)cc(OC)c1OC	408816997	WYXIQXZRWGDDHK-CBYYHRJHSA-N	542.617	3.295	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4c[nH]c5ccccc45)c(=O)n32)cc1OCC	408932182	BLZFBNDHWQWAAI-XKKBFUJGSA-N	503.580	3.297	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccccc1OC	409106837	MYLVCRHGYPRYIP-XOBACGFXSA-N	540.041	3.494	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)c2cc(=O)n(Cc3cccnc3)/c(=N/Cc3cccnc3)s2)cc1	1442143	WVEWXVZYFXHPAH-WCTVFOPTSA-N	501.568	3.278	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nccn1-c1ccc(C)cc1C	12532556	PCNODVCQYRSYKC-UHFFFAOYSA-N	516.645	3.249	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2)cc1	17527612	NIGJVRANQXLCSI-UHFFFAOYSA-N	531.612	3.238	0	40	KGAB	
Cc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c12	19826393	GYDQNLQTYGCGQM-DHLKQENFSA-N	503.582	3.053	0	40	KGAB	
COC(=O)C1=C(C)NC(COCCN2C(=O)c3ccccc3C2=O)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	21991860	SHDHHSNRYVKCRF-JOCHJYFZSA-N	524.957	3.214	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)c2ccc(F)cc2)cc1	59852670	DRDMPNCKYLAMHT-UHFFFAOYSA-N	565.645	3.364	0	40	KGAB	
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](CCC(=O)O)C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	70673264	UBTSXEPZDNSQIV-WJAFJZDGSA-N	613.752	3.261	0	40	KGAB	
CC1(C)O[C@@H]2O[C@H]([C@@H](COC(=O)CNC(=O)OCc3ccccc3)OC(=O)CNC(=O)OCc3ccccc3)[C@H](OC(=O)CNC(=O)OCc3ccccc3)[C@@H]2O1	85889163	UWNHGNFQFGCESF-REVRJXTHSA-N	793.779	3.009	0	40	KGAB	biogenic
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)cc1OC	100277849	DUESVVRMQGYAOP-KBMIEXCESA-N	566.640	3.077	0	40	KGAB	
COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cc(OC)ccc4OC)C(=O)[C@H]3[C@H]3c4ccccc4C=NN32)cc1	100973296	QKHAKCBSXYIUTO-XDZVQPMWSA-N	511.534	3.474	0	40	KGAB	
C[C@@H]1CCCCN1C(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21	101318964	JAWDRRNDHURGAC-LJQANCHMSA-N	554.669	3.231	0	40	KGAB	
C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1	103113951	UCFIBUQKGJBNRX-IBGZPJMESA-N	569.611	3.133	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222845444	APSXUVOEMSBOLK-FQEVSTJZSA-N	525.627	3.062	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223508932	QMTZREQVSXHOAV-NRFANRHFSA-N	509.628	3.444	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223770754	VOXMFDOJDSURFA-RUZDIDTESA-N	549.649	3.006	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224219522	NXACZBGDIMKDEE-SFHVURJKSA-N	510.056	3.304	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1	224415227	YVJHILHYRDNPII-QFIPXVFZSA-N	584.160	3.252	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224607152	QPSLCMCZKCTNIY-HSZRJFAPSA-N	533.691	3.358	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224799038	ROIXPRMYSIDTDW-HNNXBMFYSA-N	501.983	3.328	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224903691	OQWHOZOVHHRMBQ-QHCPKHFHSA-N	536.670	3.027	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	224990169	UZEJSTCKFYQHHV-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225235262	GVSOSLDKGMHWSD-OAQYLSRUSA-N	540.082	3.457	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225556658	SVTKTAOLJTZCKY-VWLOTQADSA-N	553.681	3.164	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260800429	PARRYHDBUMKKPB-HXUWFJFHSA-N	561.701	3.345	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	260933255	BQIJNIHGCWUDHR-GOSISDBHSA-N	533.622	3.187	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1OC	408618612	LGBWPPYQVNGNQS-OAQYLSRUSA-N	553.637	3.447	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408836529	SEEUQRGBOJOZRY-LMVGNEGFSA-N	580.659	3.146	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1cccs1	408837713	LYCCDGVFMOHUGA-KQQLFIIESA-N	546.626	3.461	0	40	KGAB	
CCOC(=O)COc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cc(OC)ccc1OC)C(C(=O)N(CC)CC)=C(C)N=2	409104910	KYZHEVYIGBSJBW-RBXKPUFLSA-N	593.702	3.063	0	40	KGAB	
COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)Nc5ccc(Cl)cc54)c(=O)n32)c1	409115470	MKAZZRCETDRKSG-MOBKVPTQSA-N	554.024	3.180	0	40	KGAB	
COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409163540	TUSQMEXKDXCKFJ-FJSZTYFPSA-N	630.748	3.182	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	409168061	LAVQJTHRRIVHSA-WVWKGNOCSA-N	560.575	3.426	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)ccc1OCC(=O)O	409200341	RMBWKCQHNDIUPV-HYARGMPZSA-N	541.582	3.060	0	40	KGAB	
CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(N)=O)cc3)C2=O)ccc1Cl	409204992	FBTBMWZVLAEXOL-NVMNQCDNSA-N	517.947	3.056	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2cc(OCC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409385702	CFGAZVNWPINQME-CJJGVWJISA-N	684.565	3.248	0	40	KGAB	
CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccc(F)cc2)CCC(=O)NC2(CCCCC2)C(=O)N1	643578692	NBLOTFXCWKCPID-IZZNHLLZSA-N	580.701	3.416	0	40	KGAB	
COc1cc(C)ccc1OCCNC(=O)[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc2ccccc2C(=O)N1	643579213	VZTVSRUEQIOWLH-FXVJXKIMSA-N	624.779	3.484	0	40	KGAB	
CC(C)C[C@H](NC(=O)c1cc(Cl)ccc1OCCNC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	2037879649	JHCTXJLDBLWVHN-GOTSBHOMSA-N	534.053	3.379	0	40	KGAB	
NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1	5706806	RLYNTNHWIYYLPN-JFHPUIQFSA-N	592.696	3.464	0	40	KGAB	
COc1cc(OC)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1	6905931	HGWBLCLJWAFFBI-HXUWFJFHSA-N	529.644	3.350	0	40	KGAB	
COc1ccc(OC)c([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCCO3)c1	6924615	YZGQRSWTUXEWPP-DEOSSOPVSA-N	581.651	3.060	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)cc1	6973727	FHNRCQRGJGXGHA-HSZRJFAPSA-N	549.584	3.382	0	40	KGAB	
CCCCOC(=O)COC(=O)c1cc(I)cc(I)c1O	9034213	OYGXFQNCGUVUKM-UHFFFAOYSA-N	504.058	3.102	0	40	KGAB	
CCCCCCn1nc(C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O	12541488	TWABLPGCHABXMU-UHFFFAOYSA-N	508.531	3.253	0	40	KGAB	
COc1ccccc1[C@@H](CNC(=O)[C@H](CCSC)NS(=O)(=O)c1ccccc1F)N1CCCC1	12980106	DOGTWRXBDBAYHV-LEWJYISDSA-N	509.669	3.188	0	40	KGAB	
CCOC(=O)c1c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)sc2c1CC[C@H](C)C2	13145332	RQAUTJGJCOTERM-HNNXBMFYSA-N	522.645	3.331	0	40	KGAB	
COc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1	20572303	BFDGTYNIQISKPM-GBXYDCMPSA-N	510.525	3.483	0	40	KGAB	
O=C([C@H]1CCCN1S(=O)(=O)c1cccs1)N(CCCN1CCOCC1)c1nc2ccccc2s1	22997307	RYVJZTRHZRAABA-LJQANCHMSA-N	520.702	3.266	0	40	KGAB	
O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1	24756134	ZAFXDSCWSIVVIU-UHFFFAOYSA-N	520.970	3.355	0	40	KGAB	
O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	35419258	SGJWMJCTHJGMKR-LDADJPATSA-N	517.654	3.307	0	40	KGAB	
COc1ccccc1NC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)Nc2ccccc2OC)[C@H]1c1cn(C)nc1C	36011671	FQWCBUUYKRAPEV-HQQJGFCBSA-N	520.586	3.063	0	40	KGAB	
CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2=O)cc1	46016367	YWSCUUNXZZXYAQ-UHFFFAOYSA-N	515.613	3.447	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59851892	XNYVDWDMPHRDEH-UHFFFAOYSA-N	561.657	3.496	0	40	KGAB	
C[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	62669678	YOKRIUOJULPYTC-CQSZACIVSA-N	500.404	3.098	0	40	KGAB	
O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1cccc(S(=O)(=O)NCc2ccccc2)c1	102964407	GWLWUBMTLPQCST-UHFFFAOYSA-N	525.608	3.489	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222546640	WZCRDWOGPYPBAG-XXBNENTESA-N	529.659	3.342	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223169624	GCXDWQLOEIDTTB-GOSISDBHSA-N	530.872	3.422	0	40	KGAB	
COc1ccc(CCNC(=O)[C@@H](c2ccccc2)N(Cc2ccc(F)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223469080	GAOQKYQWVKTLLG-HHHXNRCGSA-N	541.645	3.155	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223683098	UHTDVVIYANAQLA-JOCHJYFZSA-N	517.648	3.213	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	224013529	RUBNLSBUKZZHGF-NRFANRHFSA-N	539.654	3.453	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	225371533	VNZDLPAWAWKZFL-DEOSSOPVSA-N	503.665	3.412	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225404327	IOKSFSZMSGHYIY-FGZHOGPDSA-N	532.707	3.257	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	225491049	QCVZNFDPVKHMPT-KRWDZBQOSA-N	510.454	3.159	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225614030	FTTJQSNUZZEARM-AOHZBQACSA-N	508.018	3.367	0	40	KGAB	
COc1ccc(C(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(Cc2cccs2)[C@H]4C(=O)NC2CCCC2)c(O)c1	245227159	DBUURISSFWGRAN-PPSGNBORSA-N	508.596	3.055	0	40	KGAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N([C@H](CC(C)C)C(=O)O)C(=O)[C@@H]43)[C@@H]12	245229209	QJRMZLCPMQNOGY-NBXZKYEZSA-N	528.652	3.418	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260938761	IJTJVICPCIBLAO-DVECYGJZSA-N	536.670	3.169	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(I)c1OCc1cccc(C(=O)O)c1	408549778	YWBSVRZYMJYJAQ-RQZCQDPDSA-N	580.331	3.033	0	40	KGAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408702327	BJULBNNZKMLBFI-KRWDZBQOSA-N	531.612	3.052	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@@H]1c1ccccc1	409107556	SEGXOOSLDXERKC-MKRMIXIUSA-N	534.619	3.347	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(CC(=O)N5CCOCC5)c5ccccc45)c(=O)n32)cc1	409169270	PDUQPVXKIMZDAP-FABFSAKGSA-N	628.751	3.399	0	40	KGAB	
Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O	409175692	UOUDUQVEAXKHCM-KGENOOAVSA-N	509.584	3.216	0	40	KGAB	
COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(I)c1OCC(=O)O	409232759	PNMPWWMESZOEDS-LZYBPNLTSA-N	522.295	3.165	0	40	KGAB	
C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCSCc1nc(O)c2c3c(sc2n1)CCC3	524732777	NBZZSPHYQMFMLW-BIUIGEDTSA-N	510.641	3.345	0	40	KGAB	
O=C(NOC(CO)CO)c1cc2ccoc2c(F)c1Nc1ccc(I)cc1F	1772572863	VUJYNHRRRJUAHQ-UHFFFAOYSA-N	504.227	3.074	0	40	KGAB	
C[C@@H]1CC[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]6O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	2332242920	DWKCNDMXGMPPQQ-JRBAUKAKSA-N	664.833	3.093	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](c2ccc(F)cc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1	6973623	AODZCDIHVRWPJG-QFIPXVFZSA-N	537.573	3.265	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	8456295	AGJCGPSSIDEYTI-FNGUVFISSA-N	560.413	3.412	0	40	KGAB	
CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c1	10444992	HIRXSTBRJOPAMO-UHFFFAOYSA-N	516.357	3.181	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@@H](C)C(=O)NC(C)(C)C)n2)cc1OC	12716158	GXYAZYFRIGFJPE-INIZCTEOSA-N	515.014	3.343	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)c2)cc1	15934616	NTSGWAOORVBCCT-VWLOTQADSA-N	513.591	3.438	0	40	KGAB	
Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)c1	30751753	SYAWPYCRBSNWFF-SFHVURJKSA-N	502.618	3.292	0	40	KGAB	
O=c1cc(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nc2sc(-c3cccs3)nn12	41077429	IKZLNXQIUJWJHB-UHFFFAOYSA-N	514.079	3.101	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C[C@H]3CCCO3)cc2c1	57607470	FDSGXQFTODQAFS-JOCHJYFZSA-N	502.575	3.242	0	40	KGAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1	59838669	QEGUXOUUGSVNKB-XMMPIXPASA-N	541.695	3.341	0	40	KGAB	
Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(C)(=O)=O	59923959	FGYNAQZYFQXLJU-HNNXBMFYSA-N	524.024	3.032	0	40	KGAB	
O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)on1)N1CCN(c2ccc(F)cc2)CC1	67870953	DZAUHNPRRSLGNX-ZEQRLZLVSA-N	592.691	3.422	0	40	KGAB	biogenic,in-vitro
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc1	100272863	OEDDPMQVAZJPNE-NFBKMPQASA-N	537.642	3.133	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1OC	100309481	MJVNZMQHAKXOSG-HSZRJFAPSA-N	567.624	3.017	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	100726324	PQVKARFQXMCWON-VZIOXZNFSA-N	526.636	3.492	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c1	102976405	QLKHYCRQMBPYNT-UHFFFAOYSA-N	550.486	3.297	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223171809	NIULTXSUEVTTDE-KRWDZBQOSA-N	524.039	3.168	0	40	KGAB	
Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1	223269347	BIRDRIKEQFZGED-UHFFFAOYSA-N	535.673	3.464	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224719793	JMJASTBNFOCMJM-SFHVURJKSA-N	524.481	3.467	0	40	KGAB	
COC(=O)c1cc(NC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc(C(=O)OC)c1	224774824	KFEDIXIOVBZKRW-UHFFFAOYSA-N	526.567	3.341	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224998496	GZCWKTAJFZGVDC-OAQYLSRUSA-N	532.682	3.347	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225679560	QBTOMGNDLJVXEY-FQEVSTJZSA-N	519.664	3.192	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225682760	DAYCXCWBUPSBLF-KRWDZBQOSA-N	528.046	3.443	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1	408627973	SCNJHJWBMMIAHJ-UHFFFAOYSA-N	556.593	3.419	0	40	KGAB	
Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)cc1	408702434	GBOUMAMTDQUHIV-UHFFFAOYSA-N	517.629	3.205	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409387727	JPTWIEIPVVRNSQ-IUKMQXEJSA-N	584.679	3.215	0	40	KGAB	
CN1CCC(C(=O)Nc2ccc3c(ccn3C)c2)(N(Cc2ccco2)C(=O)CN2C(=O)c3ccccc3C2=O)CC1	575442998	MVQLGGXPFYXLEJ-UHFFFAOYSA-N	553.619	3.499	0	40	KGAB	
CCCCn1cc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c(C)n1	585272160	LQGNHSSMZDUSSY-HHHXNRCGSA-N	518.102	3.459	0	40	KGAB	
COc1ccccc1C(=O)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578241	SZUQMIQPZCTETL-IZZNHLLZSA-N	524.658	3.259	0	40	KGAB	
CC(C)N1CCOCCOc2ccc(C(=O)N3CCN(CCN(C)C)CC3)cc2Cc2cccc(c2)C1	643580598	XUPGSKKEKVACKA-UHFFFAOYSA-N	508.707	3.216	0	40	KGAB	
CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)C2(c3ccccc3F)CCCC2)CCCCOC[C@@H](O)[C@H]1O	643586352	SILVDNZPYUORQI-ZKFXSTKWSA-N	550.712	3.277	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	687939	SNOKJZULUPOQPQ-HVUZKSCUSA-N	523.611	3.009	0	40	KGAB	
COc1ccc(/C=C2/N=C(SCC(=O)OCn3nnc4ccccc4c3=O)N(Cc3ccccc3)C2=O)cc1	2621048	DUEDGRXMHZTBCH-BUVRLJJBSA-N	541.589	3.474	0	40	KGAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2c1CCN(C(C)C)C2	3007137	DIQJKGKMBVKWCB-CALCHBBNSA-N	535.688	3.351	0	40	KGAB	
COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1C	3364336	ZEKKLYZMGYGSCK-UHFFFAOYSA-N	516.630	3.479	0	40	KGAB	
C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(=O)Nc1ccc(F)c(F)c1F	6144719	GVVANLQSMXSSIP-LLVKDONJSA-N	534.472	3.258	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)o2)cc1	6512049	IXAXGHANMTUPMD-UHFFFAOYSA-N	504.590	3.269	0	40	KGAB	
COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4cccc(C)c4)[C@@H](C)C3)c(=O)[nH]c2c1	9529815	BUGJIPAHAMQEKR-FQEVSTJZSA-N	506.603	3.083	0	40	KGAB	
CC(=O)N[C@H](CC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccccc1	32910705	MVJDQNLSQNTAPC-OAQYLSRUSA-N	522.023	3.264	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2snc(C(N)=O)c2N)cc1OC	100309521	DZMRZXTZTZABLT-DEOSSOPVSA-N	581.651	3.013	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)CC2)cc1	100445796	XMFYSHRBABNXEJ-UHFFFAOYSA-N	542.021	3.155	0	40	KGAB	
O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)NCCCN1CCN(c2cccc(Cl)c2)CC1	101263293	MDNQTFHGWUHILK-UHFFFAOYSA-N	538.073	3.265	0	40	KGAB	
CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(CCc2nc(-c3ccccc3)no2)c(=O)c2ccccc21	102089258	DSMHDYSAGMAPPG-UHFFFAOYSA-N	539.548	3.271	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222523426	SAEZEPYTFYZOAN-OAQYLSRUSA-N	540.082	3.455	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)C1	222547224	ZOLWNGVWUFDUNZ-LJQANCHMSA-N	506.621	3.089	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1	222646921	ORMCGOMGWSWMAE-IBGZPJMESA-N	531.656	3.302	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCCCOC(C)C)cc1	222718126	GXBZFHJEMCMSJK-QFIPXVFZSA-N	517.692	3.266	0	40	KGAB	
CC(C)CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223117439	BRHIXLIQWMFYRN-QHCPKHFHSA-N	508.084	3.334	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](Cc2ccccc2)C(=O)NC)cc1	223232469	DXGQKCDHTZEWEE-HHHXNRCGSA-N	537.682	3.312	0	40	KGAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223485900	ZJKBEJOBBDJMLD-VWLOTQADSA-N	551.665	3.249	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1	224241911	WNLVLOQPUJQBHE-UHFFFAOYSA-N	538.047	3.200	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224612649	WQAMTICWTWDVJW-OAQYLSRUSA-N	571.481	3.043	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225143771	CXVUGFUQALIHLF-JOCHJYFZSA-N	503.665	3.493	0	40	KGAB	
Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)ccc1NS(C)(=O)=O	225448297	SDGLECBYLVAVGZ-GOTSBHOMSA-N	522.660	3.260	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	225504949	NHFKGZDMDCDXFQ-AREMUKBSSA-N	507.656	3.456	0	40	KGAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)s1)c1ccccc1Cl	225662961	FISKSCUUQHZHCK-CYBMUJFWSA-N	522.008	3.153	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	226018367	IPYNWNAHBKCTNO-UHFFFAOYSA-N	554.065	3.073	0	40	KGAB	
COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)c1	248137577	OUVMHTRJLYGUCD-VPIUVCPKSA-N	539.544	3.461	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	260708034	ZZKDFFAMRWQFLY-HSZRJFAPSA-N	507.628	3.322	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1NC(=O)c1ccccc1C	408556920	FHTCAKSEESVLBN-UHFFFAOYSA-N	523.611	3.491	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	408608693	OOJDMFWGRXPKPZ-UHFFFAOYSA-N	512.540	3.102	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408934837	DIKLCXAFAZWMAN-JAORQVBISA-N	608.898	3.262	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409042023	XAXXZPKGVGDVBD-ZUCAMLDZSA-N	610.685	3.156	0	40	KGAB	
COc1ccc([C@H](OC(C)=O)[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(COC(C)=O)c1OC	504045391	PORLMVUCRQGQQT-VWNXMTODSA-N	501.532	3.338	0	40	KGAB	in-vitro
O=C(c1ccccc1F)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578213	RDOGIPRMSPHQTJ-IZZNHLLZSA-N	512.622	3.389	0	40	KGAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCn2c(C)cc(C)nc2=O)Cc2ccc(Cl)cc21	643589082	NCRJMMZTVHHGLS-UHFFFAOYSA-N	532.085	3.026	0	40	KGAB	
COC(=O)Nc1ccc(O[C@H](C)C(=O)OCCOC(=O)[C@@H](C)Oc2ccc(NC(=O)OC)cc2)cc1	2061000124	NFYIKYPKATUKFY-HZPDHXFCSA-N	504.492	3.364	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)CC1	4766299	SXCKTOGBUULVJC-UHFFFAOYSA-N	504.008	3.417	0	40	KGAB	
COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCN(c5cccc(Cl)c5)CC4)ccc3c2=O)cc1	4766448	BPQJLXMTSFQKMW-UHFFFAOYSA-N	562.070	3.342	0	40	KGAB	
CC(=O)N1CCc2c(sc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)c2C(N)=O)C1	9639464	WIQLMWNRYUBSNN-UHFFFAOYSA-N	512.613	3.113	0	40	KGAB	
CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)Oc2ccccc21	13678620	VYCZKQPIVXNJAM-QFIPXVFZSA-N	519.576	3.182	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(Cl)c1	14413463	ZCNHPUNSWKPJKJ-UHFFFAOYSA-N	500.042	3.309	0	40	KGAB	
O[C@@H](COc1ccc(OC[C@H](O)CN2CCN(C3CCCCC3)CC2)cc1)CN1CCN(C2CCCCC2)CC1	22465614	ZQTPIXUPMYTRFD-LOYHVIPDSA-N	558.808	3.067	0	40	KGAB	
CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1C(=O)N1CCCCC1	26116662	KJLQAGBQIZHDPX-UHFFFAOYSA-N	503.646	3.308	0	40	KGAB	
CCCCCCOc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1	32109424	SAIBZJRVPYUMMD-PUHDZGQXSA-N	524.563	3.108	0	40	KGAB	
COC(=O)c1cccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)c1	38145899	CEFWXYJKPNATGY-AJTFRIOCSA-N	595.674	3.351	0	40	KGAB	
COc1ccc(-c2csc(NC(=O)[C@@H](CCSC)NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)n2)cc1	44670682	IXLKFGDRZALHPE-JOCHJYFZSA-N	590.749	3.330	0	40	KGAB	
CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)OCC(=O)c1ccccc1	102805818	FLGUSIZTJGBZSZ-YDERHJMWSA-N	624.735	3.035	0	40	KGAB	
O=C(COc1ccc(F)cc1)N[C@@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	104188897	UBWWLOCXAXVXCT-JZKQVHKSSA-N	547.867	3.173	0	40	KGAB	
CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)c(OC)c2)C1=O	106743785	ABGCTLCXYRQJOC-NDENLUEZSA-N	500.529	3.321	0	40	KGAB	
Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)cc1	138683274	XYGNHXBUEPMQBB-KRWDZBQOSA-N	502.365	3.050	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222523572	BRCMFVYLDJCLDT-OAQYLSRUSA-N	540.082	3.455	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NCc2cccnc2)cc1	222947913	VNLINBOVTJLABI-OAQYLSRUSA-N	538.670	3.055	0	40	KGAB	
C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	224213845	DYJOMMLBTUOSRS-HXUWFJFHSA-N	561.682	3.079	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1	224828852	PUPHHDKZJPKRSK-IBGZPJMESA-N	549.665	3.475	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260781850	IXVQLYXYAKAKHY-HXUWFJFHSA-N	531.675	3.336	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260943625	PTBIVQWXDXGOCT-GOSISDBHSA-N	554.507	3.413	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1	408548889	MVSMBVTYDBQHRR-RQZCQDPDSA-N	580.331	3.033	0	40	KGAB	
CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1	408659461	SMGBEPCLWGDVES-SFHVURJKSA-N	516.392	3.249	0	40	KGAB	
Cc1cc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(C(=O)OCC(C)C)cc4)cc3C2=O)no1	408679200	CIEWFVSOUVVTHR-UHFFFAOYSA-N	505.483	3.392	0	40	KGAB	
CC(=O)N(C)CCC[C@H]1C(=O)N(C)CCCCN(C(=O)CCc2c(C)n[nH]c2C)CCCOc2ccccc2C(=O)N1C	643560346	NJIXJOBTYUWLFV-NDEPHWFRSA-N	596.773	3.208	0	40	KGAB	
CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)NCc2ccc(CN3CCCC3)cc2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC1=O	643575545	HNIRWGNUWZKVHK-PLJDCMBSSA-N	724.903	3.244	0	40	KGAB	
O=C(Cc1ccc(Cl)cc1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643580782	QZEHLVGKCOKDCQ-IZZNHLLZSA-N	544.092	3.228	0	40	KGAB	
CC(C)C[C@H](CO)NC(=O)C[C@@H]1c2nc(NC(=O)c3ccco3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222441	VGGHRFWAASSRLR-KCZNTXBVSA-N	533.691	3.317	0	40	KGAB	biogenic,in-vitro
CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1	6511793	FFCLKJSLEUGLLO-VWLOTQADSA-N	525.629	3.351	0	40	KGAB	
CCOc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3ccccc32)cc1	8593593	BQMPCFXIZXQZIM-UHFFFAOYSA-N	558.591	3.026	0	40	KGAB	
COc1ccc(-n2nc(C(=O)N3CCCCC3)/c(=N/C(=O)c3nnn(-c4ccc(F)cc4)c3C)s2)cc1	8770741	GKJVOCDBSCDMQX-PNHLSOANSA-N	521.578	3.338	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccccc1	9295445	WRJSDDSEQDOGOY-CVGPFBNFSA-N	500.532	3.366	0	40	KGAB	
CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)CC1=O	15934920	DQJRTHFUHHFSFG-OALUTQOASA-N	515.632	3.221	0	40	KGAB	
COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C[C@H](O)c4ccccc4)CC(=O)N23)cc1	33742695	QJIPBLDBFJECMF-QQNWGBJXSA-N	509.562	3.373	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59852142	CXZPTPZSLGZXKP-UHFFFAOYSA-N	570.133	3.384	0	40	KGAB	
CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(s/c(=C/c4ccc(Br)cc4)c3=O)=N[C@@]12c1ccccc1	97999999	HEZFZRZDWSGYCE-XPKIUNLXSA-N	560.477	3.381	0	40	KGAB	
O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cccc(C(F)(F)F)c1	102253550	GGPSDKIDPADYQC-NRFANRHFSA-N	571.522	3.202	0	40	KGAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223220611	WCTUBIWIWCTIQK-SSEXGKCCSA-N	609.745	3.261	0	40	KGAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223483525	NNVVHNLMPMDNTC-OAQYLSRUSA-N	524.481	3.119	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223491463	DCMCXYONOKKWMA-XMMPIXPASA-N	537.613	3.137	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223859529	BLFKPFYHXIJHGY-AWEZNQCLSA-N	530.430	3.042	0	40	KGAB	
Cc1ccc2c(c1)O[C@@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)CN2S(=O)(=O)c1ccccc1	223871727	DZYCMSNYKCECTJ-MHECFPHRSA-N	514.625	3.232	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223889900	XUCKSIWGPMPHIC-SFHVURJKSA-N	522.618	3.054	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225107073	QMJNAAPUXHPTNG-LEWJYISDSA-N	503.665	3.410	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225417681	UIQQIPPNJYWDHN-QFIPXVFZSA-N	510.056	3.303	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225469698	BFJZRAKMZNUJOV-SIKLNZKXSA-N	519.664	3.192	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1Cl	226047479	MCOOZTXAXCGNOS-VWLOTQADSA-N	558.056	3.122	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1)Cc1ccc(Cl)c(Cl)c1	226063186	HQCYDUNPOOVRSO-UHFFFAOYSA-N	514.460	3.449	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260795478	NHLPDSVZZUIDFC-LJQANCHMSA-N	545.658	3.056	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	260869544	ATMPXTVRDAXQGT-KNQAVFIVSA-N	519.664	3.192	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260982018	OFXPGBBWBDOQOB-ROUUACIJSA-N	505.612	3.126	0	40	KGAB	
COCc1nc(NC(=O)[C@H](CCSC)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)n[nH]1	604406071	ZWHGBGUZYDIBHF-UNMCSNQZSA-N	626.736	3.300	0	40	KGAB	biogenic
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c1CCN(C(C)=O)C2	3007263	WJURPLIMTRVNJX-UHFFFAOYSA-N	519.645	3.256	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1OC	6074830	UFQMTTABHRZNKP-NRFANRHFSA-N	543.621	3.279	0	40	KGAB	
C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	6132338	DUZSJHNBESPJMM-QGZVFWFLSA-N	508.552	3.393	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)C1CCN(S(=O)(=O)c2cccs2)CC1	8692749	ASNMJNULVVLXHD-JXAWBTAJSA-N	523.633	3.141	0	40	KGAB	
COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1OC	8772911	TYDMWRIDDCLIKO-AREMUKBSSA-N	509.607	3.114	0	40	KGAB	
CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccccc2I)CC1	14276844	UKNWFUICTCJPNF-UHFFFAOYSA-N	508.385	3.087	0	40	KGAB	
COc1ccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	20011287	AEYWQNKOKCZMMY-UHFFFAOYSA-N	528.627	3.271	0	40	KGAB	
COc1cc(CN(C(=S)NC(=O)c2c(OC)cccc2OC)C2CCCCC2)ccc1OCC(N)=O	22840142	PGOUAKUQVOBCES-UHFFFAOYSA-N	515.632	3.426	0	40	KGAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	59838684	DVPMPWNPGTUUDF-UHFFFAOYSA-N	541.695	3.341	0	40	KGAB	
O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCCCN1CCN(c2ccccc2F)CC1	101036549	ZWBIDGKQBBSRNQ-UHFFFAOYSA-N	567.669	3.493	0	40	KGAB	
Cc1cccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)c5ccc(F)c(Cl)c5)CC4)nc3s2)c1	102349964	FCBNKCJLVRONLR-UHFFFAOYSA-N	534.038	3.425	0	40	KGAB	
Cc1cc(Br)c(NC(=O)COC(=O)[C@H](CC(N)=O)NC(=O)c2ccc(Cl)cc2)c(Br)c1	102778664	NMEQQHXBEDNNAR-HNNXBMFYSA-N	575.641	3.329	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCN1C(=O)S/C(=C/c2ccccc2Cl)C1=O	103021406	FCJCTMXAYBPIQV-KGENOOAVSA-N	550.058	3.136	0	40	KGAB	
CCOC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n12	105263554	WTWKSECPFDWWKA-AICXKIBTSA-N	514.607	3.052	0	40	KGAB	
O=C(CN1C(=O)S/C(=C\c2cc(Br)cc(I)c2O)C1=O)N1CCCC1	106763559	IAQCKSMYXFXUML-SDQBBNPISA-N	537.173	3.418	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222477556	JMURAUBBEIMAHH-VWLOTQADSA-N	561.079	3.478	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(=O)(=O)N(C)C)c1	224099784	GBCWHCJVVUVKEP-QHCPKHFHSA-N	528.719	3.435	0	40	KGAB	
Cc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C	224448313	JYQTUBSMVKHULT-UHFFFAOYSA-N	622.165	3.368	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225505184	LKNDHCWDTYSRSB-XMMPIXPASA-N	514.047	3.492	0	40	KGAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)CN(C)S(=O)(=O)c4cc(F)ccc4OC)cc32)cc1	226068886	VHIYAONVNGLQCE-UHFFFAOYSA-N	527.574	3.305	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	260705102	GEBQCFDJWDRASO-XMMPIXPASA-N	503.665	3.356	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260733873	KYPCLGOHQPNBNQ-GOSISDBHSA-N	510.056	3.447	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(OC)c1	260787451	MKYCWTGHCPPJDA-HXUWFJFHSA-N	531.675	3.254	0	40	KGAB	
COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)CC2=O)cc1	408639482	XVICMJGNDYAECJ-OAQYLSRUSA-N	551.573	3.328	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc4c(c3)OCCO4)c2=O)=N1	408867873	MIMBNRLWHYLWIE-RISWYLRJSA-N	550.633	3.367	0	40	KGAB	
CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)O)cc4)c(=O)n32)cc1	408920957	MCYMNSXPQWRABF-NIQJEMAJSA-N	538.647	3.372	0	40	KGAB	
COc1ccc(OC)c([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)c1	409022499	BUXJRQZNBUXLTR-QEWBETJCSA-N	574.659	3.195	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409088870	YNZYWCPCKLQVMI-ZNQKWNQWSA-N	529.412	3.275	0	40	KGAB	
CC[C@@H](C)Oc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC	409129766	UTELVZPFCFKXFQ-VVBXCHJUSA-N	560.410	3.372	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OC	409152241	DSWDXQKPUDASAJ-FJSZTYFPSA-N	605.713	3.207	0	40	KGAB	
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	409188536	CUYANGVCBKUBAS-UHFFFAOYSA-N	571.677	3.466	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)ccc1OCC(=O)OC	409269835	FJRLPPSDLFSLAT-UDWIEESQSA-N	500.529	3.321	0	40	KGAB	
CC(=O)NCc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(CNC(C)=O)cc2)cc1	575420243	BDESPEPKZXTVNR-TYHGNQNSSA-N	752.937	3.206	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)NCC(C)(C)c2ccc(F)cc2)NC(=O)c2ccccc2OCCN(C)C1=O	643569204	MXWVZFARIFLEJT-DQEYMECFSA-N	568.690	3.180	0	40	KGAB	
CO[C@@H](C)C(=O)Oc1cc(OC(=O)[C@@H](C)OC)cc2occ(-c3ccc(OC(=O)[C@@H](C)OC)cc3)c(=O)c12	2061000347	OWSFPQBLGVNHGA-OAGGEKHMSA-N	528.510	3.281	0	40	KGAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1	922852	AHMSFSIHCGQVJE-UHFFFAOYSA-N	503.621	3.157	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	5767863	HKBCLKRVQCJQGZ-OXBZHWKQSA-N	616.763	3.393	0	40	KGAB	
Cc1cc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2cc1C	6321371	WZUZNENQISUUIO-AREMUKBSSA-N	541.587	3.459	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(O)c2)cc1	6601574	IVPLZDITGGVIIB-JOCHJYFZSA-N	523.615	3.375	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)cc1	7061058	RYYXKPXHIZKLJC-ABYGYWHVSA-N	602.623	3.329	0	40	KGAB	
Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)CC2)cc1S(=O)(=O)N1CCCCC1	8450132	XKJIRCMUYHRKSI-UHFFFAOYSA-N	616.806	3.251	0	40	KGAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OCCC)cc3)C2)cc1	9525937	CZJDGKCACBOGAB-HXUWFJFHSA-N	510.543	3.355	0	40	KGAB	
CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	12486306	MNRYXZRXYYEKNU-ZEQKJWHPSA-N	518.570	3.038	0	40	KGAB	
Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	12541249	QBHJEEAZDDMHSZ-UHFFFAOYSA-N	517.007	3.473	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	19940730	MLGKURVULLTWMF-JYFHCDHNSA-N	517.609	3.307	0	40	KGAB	
OCCCNC[C@@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21	98048133	WHRHOEPAGYTHIO-CQSZACIVSA-N	550.178	3.337	0	40	KGAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	101392651	HNWJNTOYVAMQOQ-ZHHPLPSFSA-N	501.608	3.315	0	40	KGAB	
CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Sc1nnc(COc2ccc(C)cc2)n1C1CCCC1	101575255	DAXZWJMEKUNRCD-HJUXKYQLSA-N	618.709	3.029	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222429034	WHFJRIIIKWQYJY-QFIPXVFZSA-N	519.664	3.110	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c2ccccc2O1	222544040	XWCCXIKDWSOKQD-AUUYWEPGSA-N	513.399	3.361	0	40	KGAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	222661985	FAADQEUHTHGNNR-ZBLYBZFDSA-N	551.665	3.295	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1	222837406	MSGXGBAAQPSDPD-OAQYLSRUSA-N	569.680	3.379	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCCN1CCOCC1)c1ccccc1)Cc1ccccc1	223376507	YZMJSPWCNYAHKM-SSEXGKCCSA-N	613.180	3.320	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223938286	PXBFEXCOXATNLF-AWEZNQCLSA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	224325829	LOCGJZUVXNEQGV-QFIPXVFZSA-N	510.056	3.448	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225580528	ADRJAIBWLISEBF-AREMUKBSSA-N	553.681	3.164	0	40	KGAB	
CS(=O)(=O)N[C@H](CC(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21)c1ccc(Cl)cc1	225948836	PHYVFHWIAAEBPA-RDGATRHJSA-N	542.057	3.474	0	40	KGAB	
CCN(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(OC)c(C)c1	260736844	IZRLKHBXAJNRCP-HHHXNRCGSA-N	551.665	3.167	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2	260790225	LTPYIRCEDNAOHG-HXUWFJFHSA-N	559.685	3.446	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260906765	FIGNJKGRBZLHLN-MSOLQXFVSA-N	540.082	3.455	0	40	KGAB	
CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)CC1	408701639	BKBUKGUQJRCUCB-UHFFFAOYSA-N	542.079	3.034	0	40	KGAB	
O=C(N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)N1CCOCC1)OCc1ccccc1	408738238	QONQTBAFQIABKK-SFHVURJKSA-N	636.224	3.298	0	40	KGAB	
CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(OCC)c(OCC(=O)O)cc2Br)C1=O	409016440	SVHOLJLSGUUJCZ-XVBMGZJVSA-N	502.339	3.299	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OC)c(OCCCN3CCCCCC3=O)c2)C[C@@](O)(COc2ccc(C)cc2)C1	585280028	IQCCZNVQCMCQGX-XIFFEERXSA-N	597.753	3.276	0	40	KGAB	
Cc1noc(C2(C)CCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)CC2)n1	643558301	HSEVEKWDGIFGQJ-UHFFFAOYSA-N	523.678	3.262	0	40	KGAB	
CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)C2CN(C(=O)C3CCCC3)C2)Cc2ccccc21	643567063	QQGDDTCKMDLQFG-UHFFFAOYSA-N	517.674	3.318	0	40	KGAB	
COc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1	895438	XUGZCCJDFFGFHA-UHFFFAOYSA-N	512.632	3.085	0	40	KGAB	
CCOC(=O)NC(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)(C(F)(F)F)C(F)(F)F	1644570	WARAZUWQEANOJS-UHFFFAOYSA-N	517.408	3.265	0	40	KGAB	
Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)NCCc3ccc(F)cc3)c2)c(=O)n(-c2ccccc2)n1C	3422180	DKDNXXLOEODWKJ-UHFFFAOYSA-N	522.602	3.421	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccc(F)cc2)cc1	3632439	UMGXVFUSVWJHQO-UHFFFAOYSA-N	586.646	3.457	0	40	KGAB	
CCOc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1	12521707	XGIUVNADJQRWSU-UHFFFAOYSA-N	516.616	3.136	0	40	KGAB	
Cc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1	16028502	FIRYIETUDDCXKA-HVQBEUSNSA-N	528.605	3.090	0	40	KGAB	
COC(=O)[C@@]1(c2ccccc2)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21	19552052	JUQPCGQBMNDJTC-PVIBPIFHSA-N	504.514	3.362	0	40	KGAB	
Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59852025	PACPAIAEXKLATG-UHFFFAOYSA-N	571.721	3.343	0	40	KGAB	
C[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C[C@@H]2CCCO2)cc1	100380751	BOIOJZXTZNCJBR-JLRUASKGSA-N	549.715	3.352	0	40	KGAB	
Cc1cccc(NC(=O)Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3cc4c(cc32)OCO4)c1C	102089440	BQTAWGADTIHQKM-UHFFFAOYSA-N	525.521	3.246	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)ccc2Cl)C[C@H](C)O1	108842112	RVKPSTBESXCSSF-SOUVJXGZSA-N	524.979	3.051	0	40	KGAB	
COc1ccc(CNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	113935937	LAKQOWYXDUGDGK-UHFFFAOYSA-N	530.599	3.241	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)cc2)n1	140075927	WQFNVTIARBZRKY-UHFFFAOYSA-N	557.576	3.318	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(S(=O)(=O)NC(C)C)ccc3OC)cc2)cc1	215963203	AXRXIUXYMCZAFV-UHFFFAOYSA-N	547.655	3.468	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223018817	ULJDFUJBVNPJGV-LJQANCHMSA-N	553.523	3.232	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223809918	NELUMTKBMHHYMW-FQEVSTJZSA-N	531.675	3.254	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224018734	IAJSRWDAKBPBTN-DEOSSOPVSA-N	561.701	3.346	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	224824901	HDLIXMBIBIOOFB-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225679861	QIRMDSAWOPTKKI-IBGZPJMESA-N	507.628	3.322	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1	225743936	HKPAUJKRVMLGLP-UHFFFAOYSA-N	512.565	3.485	0	40	KGAB	
CCN(c1ccc2sc(C(=O)NCCN3CCOCC3)cc2c1)S(=O)(=O)c1ccc(OC)cc1	225858811	NEFDBPXETIEHCE-UHFFFAOYSA-N	503.646	3.187	0	40	KGAB	
CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]2(C(=O)NC(=O)N(Cc3ccccc3)C2=O)[C@@H]2c3ccccc3C=NN12	248266603	ZOEQKGZZYIVJKO-VIYORZMQSA-N	552.587	3.380	0	40	KGAB	
CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@@]2(C)[C@@H]1[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C	256113417	RAQNTCRNSXYLAH-OFKAKDNPSA-N	638.883	3.296	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC)S(C)(=O)=O	260853957	CPENUACZFBIPTA-OAHLLOKOSA-N	500.448	3.485	0	40	KGAB	
COc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260865502	CGJVRVBTPUVSDN-OAQYLSRUSA-N	533.691	3.440	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc(C(=O)OC)c1	408603869	DHNVKGSHJFJJKS-UHFFFAOYSA-N	556.593	3.419	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1	408682277	WFAAJHBPVQSIMA-UHFFFAOYSA-N	523.652	3.181	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408833161	ZKNKYFQIJIGOCI-SCRHHBKZSA-N	554.580	3.363	0	40	KGAB	
CCOC(=O)COc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(I)cc1OC	408956848	ZUWNJPRPRVSPFZ-LNXFQTKESA-N	722.554	3.371	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409042022	XAXXZPKGVGDVBD-FSFYKJEYSA-N	610.685	3.156	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4\C(=O)Nc5ccc(Cl)cc54)c(=O)n32)cc1	409129353	GJAABDFQUDACQG-SADKCHQCSA-N	523.998	3.171	0	40	KGAB	
COc1cc(C(=O)O[C@H](C(=O)Nc2ccccc2F)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O	409377000	DXLIHIFDXCEGOS-IZZNHLLZSA-N	627.530	3.168	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc5c(c4)n(C)c(=O)n5C)c(=O)n32)cc1	642166	HDKIKAKAJLOIQH-CMISJSSVSA-N	565.655	3.073	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N(Cc3ccco3)C[C@@H]3CCCO3)cc2c1	6196838	ZJPUVGJBHWKAGC-ZEVJAHDQSA-N	534.617	3.456	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	6197043	MIODBVNFALCRNC-AREMUKBSSA-N	539.596	3.102	0	40	KGAB	
O=C(CCC(=O)OCCc1ccccc1)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	12136938	ISPUQDTVYSJGQU-UHFFFAOYSA-N	518.642	3.323	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CCCC2)c(OC)c1	12480248	KBCMWUTURLOWLG-IDISGSTGSA-N	521.618	3.256	0	40	KGAB	
C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)C1	14357164	IAPPRJDNITWNHW-FGTMMUONSA-N	502.589	3.308	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C/c3ccccc3O)c2=O)=N1	58840489	BWSJFPODYODWGC-MGSPXPDISA-N	508.596	3.301	0	40	KGAB	
CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCCOC)=C(C)N=3)c2ccccc21	97947645	DBERJQBRFJDNSQ-UGUGFTGJSA-N	552.052	3.205	0	40	KGAB	
O=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1)Nc1nccs1	97961363	LQTOJGQNKZOHFZ-UHFFFAOYSA-N	524.675	3.152	0	40	KGAB	
COc1ccc(CCN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1OC	100285028	AQYYVNULJWFWJO-SANMLTNESA-N	589.674	3.290	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(S(N)(=O)=O)cc2)cc1OC	100292763	MPNJRRHOKXZWDE-LJAQVGFWSA-N	606.705	3.319	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	101522199	QRFUKABBSMKAAZ-GVMLUORFSA-N	581.691	3.147	0	40	KGAB	
O=C(O[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	102926865	QTXMYNKXXORDMM-HHHXNRCGSA-N	613.714	3.029	0	40	KGAB	
COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1OC	103085490	ULQJINVHQYSBSV-UHFFFAOYSA-N	547.611	3.063	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224155303	WIMMSPIERQMXJE-HXUWFJFHSA-N	524.481	3.467	0	40	KGAB	
COc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(C)ccc3O2)cc1	224517430	GERXNNQCYPAOML-RUZDIDTESA-N	512.584	3.164	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224658753	AYRQHJWIHGJCIB-QHCPKHFHSA-N	520.671	3.327	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224763654	IBVFYYMSNSATEO-QHCPKHFHSA-N	524.634	3.157	0	40	KGAB	
COc1cccc(N(CCCC(=O)NCc2nc(-c3cccc(Br)c3)no2)S(C)(=O)=O)c1	225144733	FUOVZMJQESFSFJ-UHFFFAOYSA-N	523.409	3.370	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225379182	YSNSPECZHLVAOR-QFIPXVFZSA-N	511.591	3.073	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225450211	ZMYWBPXSEJLNBS-XMMPIXPASA-N	545.702	3.380	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCO2	225669989	DEJQZRLFPDCMPX-SFHVURJKSA-N	538.066	3.414	0	40	KGAB	
COc1ccc([C@@H]2c3sc(=S)n(C)c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CC(=O)O)C(=O)[C@@H]54)[C@@H]23)cc1	245238410	NKYWZBNCPIMXEQ-UZDTWCGZSA-N	502.639	3.383	0	40	KGAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N([C@H](C(=O)O)C(C)C)C(=O)[C@@H]54)[C@H]23)cc1OC	248237486	NAMMCIQHOMZPSQ-NPGOOOEESA-N	544.651	3.036	0	40	KGAB	
CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1	257221163	DNTSXXVLWRTKTE-VWLOTQADSA-N	524.058	3.493	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260940459	IOKSFSZMSGHYIY-VXKWHMMOSA-N	532.707	3.257	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	261008403	TUCHGGKESYFNEV-SFTDATJTSA-N	503.665	3.410	0	40	KGAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)cc1	408685306	LGTYNADMWCDPCW-FQEVSTJZSA-N	508.527	3.214	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OCC	408738869	PKFWQQSAOREATB-OFCKJYIJSA-N	566.632	3.059	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCC(=O)OC)c(Br)c4)c(=O)n32)cc1OCC	408932648	DEIRKTWUNFMPNG-UTWPHBJQSA-N	631.501	3.130	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OC)c(OC)c4)c(=O)n32)cc1OCC	408938167	RXFNKZBAFPDUJO-TYBHGIAWSA-N	559.040	3.486	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(OCC(=O)O)c(I)c4)c(=O)n32)cc1OCC	408938810	SICFAZNOABEOBB-YVLHRROSSA-N	790.370	3.488	0	40	KGAB	
CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n21	408970057	ZLRXUHHCTMCYRP-DOIQENQNSA-N	624.453	3.030	0	40	KGAB	
COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OC	409205718	FHKYWYRYLYEZDJ-DNTJNYDQSA-N	593.408	3.456	0	40	KGAB	
CCN1CCN(CCNC(=O)CC[C@@H](C)[C@H]2CC[C@@H]3[C@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@@H]4C[C@H](O)[C@@]32C)CC1	1889201594	XXDJOXFBWKRXPZ-GZQZEKPESA-N	547.825	3.118	0	40	KGAB	
COC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	919360	RITQISWUBLIUCC-UHFFFAOYSA-N	520.563	3.477	0	40	KGAB	
CC(C)(C)OC(=O)N[C@@H](C[C@H](Cc1ccccc1)C(N)=O)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1	5459133	XMLLUGXTFYSVSV-KMDXXIMOSA-N	523.630	3.348	0	40	KGAB	
O=c1nc([C@@H]2CCCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)[nH]c2c1nnn2Cc1ccccc1	6173101	WSUUTZOVGWADQZ-MRXNPFEDSA-N	534.520	3.030	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2OC)cc1	6601714	AESPOZIIHVQGFQ-NTKDMRAZSA-N	567.668	3.223	0	40	KGAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1	6904115	RLAVIAIHQXUTMK-YWEHKCAJSA-N	541.608	3.283	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2)cc1OC	12485661	IQOKSAIIHTXXLW-QFQXNSOFSA-N	521.570	3.096	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C[C@H](O)COc3ccc(C(=O)c4ccccc4)cc3)CC2)c(C)c1	19831941	QFRIXZUJWZQYQF-VWLOTQADSA-N	508.640	3.281	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1OC	38145138	OOGYHFKQWFPLLO-QHCPKHFHSA-N	553.641	3.297	0	40	KGAB	
COc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1OC	41077596	HFSNOPRFVGOFNA-UHFFFAOYSA-N	506.588	3.185	0	40	KGAB	
O[C@H](COc1ccc(Br)cc1)CN1CCN(C[C@H](O)COc2ccc(Br)cc2)CC1	97951562	OCGOIOAZSKRMJB-PMACEKPBSA-N	544.284	3.009	0	40	KGAB	
Cc1c2c(=O)n(-c3nc4ccccc4s3)n(CC(=O)Nc3ccc(F)cc3)c2cc(=O)n1CCCN1CCOCC1	98042806	XNKBHHQORWMDKA-UHFFFAOYSA-N	576.654	3.372	0	40	KGAB	
O=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	103100548	WUAOVNUWUAANGF-UHFFFAOYSA-N	593.702	3.248	0	40	KGAB	
C[C@H]1CCc2c(sc3nc(SCC(=O)N(C)[C@@H]4CCS(=O)(=O)C4)n(-c4ccccc4F)c(=O)c23)C1	103134870	JGKPTIPNDSVVMI-LSDHHAIUSA-N	535.688	3.449	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1OC	222572755	RIXSROCWDCHQFE-DFHRPNOPSA-N	579.675	3.215	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223164965	MEUJDDDINCXSQM-QFIPXVFZSA-N	506.644	3.161	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	224384219	BFQLFPBRKCVDAZ-UHFFFAOYSA-N	570.133	3.498	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224720759	IGAHAWFLYNWTJN-SFHVURJKSA-N	594.528	3.462	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C	225179944	FFJVJSCMVGCDPD-UHFFFAOYSA-N	519.645	3.245	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225484950	QDFZSECLYBWOPP-ZDUSSCGKSA-N	534.835	3.171	0	40	KGAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc(C(=O)OC)c1	225747794	BJMRYTFQTQEPQO-UHFFFAOYSA-N	512.565	3.485	0	40	KGAB	
COc1cccc(-n2nccc2-c2nc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c3cnccn23)c1	306140746	VCZCLBFVXICYSP-UHFFFAOYSA-N	507.554	3.189	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C(=O)O)ccc3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408865612	DHFBGAKMHQNNNY-JAORQVBISA-N	511.987	3.480	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)ccc1O	408936803	GCSXZLQYXCRDRV-VMOHIOPYSA-N	514.987	3.175	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408985624	OAUXMMHKVTXAFW-FDWYDHMUSA-N	630.675	3.425	0	40	KGAB	
CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)C[C@@H]2CCCO2)cc1	918976	FNUZRDLXXUBFHT-FQEVSTJZSA-N	530.599	3.092	0	40	KGAB	
O=C(CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1)N[C@@H]1CCS(=O)(=O)C1	3361146	HWCMBOXXZDZAFI-MRXNPFEDSA-N	521.462	3.151	0	40	KGAB	
COC(=O)c1ccccc1NC(=S)N(CCCN(C)C)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O	6135714	MSLNNWQTNHHBEF-UHFFFAOYSA-N	512.632	3.483	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)N(C)C)cc2)cc1	9694806	WQAWDMMEMLDMRL-UHFFFAOYSA-N	520.608	3.186	0	40	KGAB	
O=C(C[S@](=O)CC(=O)N(CC(=O)NC1CCCC1)c1ccc(F)c(Cl)c1)Nc1ccc(F)cc1	12709425	PVWZVYRHNSJWJB-UUWRZZSWSA-N	511.978	3.397	0	40	KGAB	
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)c1	12711266	WPXSJEKAEPOHKN-YWZLYKJASA-N	513.645	3.186	0	40	KGAB	
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3cccc(Cl)c3)CC2)cc1OC	13085476	LRBKEDCAPBKDRD-NRFANRHFSA-N	502.999	3.217	0	40	KGAB	
COC(=O)C1CCN(C(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)CC1	13647909	JXEKTWWRJRBCTH-UHFFFAOYSA-N	509.422	3.364	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccc(F)cc2)cc1OC	13670003	VIJJCFFTSWSOMX-UHFFFAOYSA-N	507.628	3.276	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)O)c(=O)cc1[C@H](NC(C)=O)CC2	98063924	MBLQSVMQFNCPKQ-QUCCMNQESA-N	516.616	3.481	0	40	KGAB	
O=C(N[C@H]1OC(=O)C(Br)=C1Nc1ccccc1)N[C@H]1OC(=O)C(Br)=C1Nc1ccccc1	101462900	UKFVEYQTBDMKRJ-ROUUACIJSA-N	564.190	3.489	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)NCC(c1ccccc1)c1ccccc1)n2C	102850896	QWNLZNQHPZYPJV-UHFFFAOYSA-N	548.665	3.248	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1ccc(Cl)cc1	103405256	YXWUCINCJOGCRD-AGGMBTAESA-N	507.015	3.079	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222651330	HKAKGGLXVLLFMM-HSZRJFAPSA-N	549.665	3.475	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222845232	UWCTXKWIYHCTNI-OAQYLSRUSA-N	569.680	3.379	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H](C)C(=O)NC[C@@H]2CCCO2)cc1	222952036	TVSSGVGQGCJMNE-NVQXNPDNSA-N	557.713	3.125	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223254885	UXKBKYCLOLSPFT-LJQANCHMSA-N	507.628	3.324	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224209333	PYYVOBUHBPIHQA-JOCHJYFZSA-N	517.648	3.213	0	40	KGAB	
CN(c1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1)S(C)(=O)=O	224380146	ZBDWPPGZAIGNEV-UHFFFAOYSA-N	536.444	3.294	0	40	KGAB	
C[C@@H](C(=O)NCc1nc(-c2cccc(Br)c2)no1)N(c1ccc(F)c(F)c1)S(C)(=O)=O	224770585	FPXHUUNLRCISNJ-NSHDSACASA-N	515.336	3.248	0	40	KGAB	
C[C@H](C(=O)NCc1nc(-c2cccc(Br)c2)no1)N(c1ccc(F)c(F)c1)S(C)(=O)=O	224770635	FPXHUUNLRCISNJ-LLVKDONJSA-N	515.336	3.248	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	224990037	CPYVPMJDYHCFRC-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)CC1	226081049	RVEFDAPWKIGNNY-UHFFFAOYSA-N	506.621	3.089	0	40	KGAB	
CC(C)Cc1cc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)n(C)n1	257213007	CFUZHSKBHNHYAC-CPJSRVTESA-N	516.086	3.346	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260727177	INWHFSZFHBSATB-GOSISDBHSA-N	510.056	3.365	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	260864306	ADEIZPNEGNIBRP-UXHICEINSA-N	506.644	3.079	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	260973316	MUEXRZYZQBGKLO-RDPSFJRHSA-N	503.665	3.492	0	40	KGAB	
Cn1c(=O)n(C)c2cc(NC(=O)CN(c3cccc(Br)c3)S(=O)(=O)c3ccccc3)ccc21	408616316	GEIHQAWFVSOOSB-UHFFFAOYSA-N	529.416	3.474	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408773621	VXNNWUZIOWMHBK-AFHVAHMMSA-N	636.439	3.476	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	408861073	MDRGCKHKLNACNN-YWFITGJYSA-N	546.443	3.228	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	408872928	LLCYWMOUPKSDAI-JAORQVBISA-N	527.986	3.180	0	40	KGAB	
CCOC(=O)Cn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)c2ccccc21	408933311	AMZVFKANNIOLQY-PIXWUVMMSA-N	589.670	3.333	0	40	KGAB	
O=C(CN1C(=O)S/C(=C2\C(=O)Nc3ccccc32)C1=O)Nc1ccc(I)cc1	409349768	WFONFXQKFOFKIQ-NXVVXOECSA-N	505.293	3.289	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccccc3)C2)cc1OCCCN1CCCCCC1=O	585280800	SOVOHZREQWPPOL-HKBQPEDESA-N	553.700	3.341	0	40	KGAB	
CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	891231	BANMPWJNSDLZMY-UHFFFAOYSA-N	508.644	3.393	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1	3359485	ZYKYDWWXRNPNDU-UHFFFAOYSA-N	524.024	3.214	0	40	KGAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1ccco1	9193792	WXSLFSYYJYCONH-AMGIVPHBSA-N	501.587	3.441	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@@H]1c1ccccc1OC(C)C	16682366	LUGQWMURHGKYMP-LJJBLSSYSA-N	508.596	3.300	0	40	KGAB	
Cn1c(=O)n(C)c2cc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(Cl)cc4)c4ccccc4O3)ccc21	26113806	ABTGNILEBJYYHA-QFIPXVFZSA-N	512.975	3.125	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)CCCOc2ccc(OC)cc2)sc(C(=O)N(C)C)c1C	32910752	PELBSKAGVPLIQW-UHFFFAOYSA-N	506.577	3.285	0	40	KGAB	
O=C(C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	59852499	FPVTYDQWZOSNHR-UHFFFAOYSA-N	564.502	3.064	0	40	KGAB	
CC(=O)N[C@H]1[C@H](Sc2nnc(COc3ccccc3Cl)n2-c2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	79228627	FSUAATKDFLAORU-LZEBPPIWSA-N	647.106	3.248	0	40	KGAB	biogenic
Cc1nnc(SCCn2c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)s1	96019847	QYBRMXOIXNNGHD-UHFFFAOYSA-N	588.763	3.298	0	40	KGAB	
COc1cc(/C=c2\sc3nc(=O)c(Cc4ccccc4)c(C)n3c2=O)cc(Br)c1OC(C)=O	97947400	HOYHVFFKAZELOL-NDENLUEZSA-N	527.396	3.260	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)cc4)c(=O)n32)cc1OCC	100303384	PHXKSTNORQOKKU-PNZYDNNZSA-N	536.606	3.131	0	40	KGAB	
CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@@H]1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccccc1	100762381	NDYOWPIMXBSPHT-QJBGWLKFSA-N	525.686	3.396	0	40	KGAB	
Cc1c2c(=O)n(-c3nc4ccccc4s3)n(CC(=O)Nc3ccc(F)c(Cl)c3)c2cc(=O)n1N1CCOCC1	101378131	QVZZPBXIDRRSPV-UHFFFAOYSA-N	569.018	3.271	0	40	KGAB	
CCOC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n12	101611257	WTWKSECPFDWWKA-ITAKFDJXSA-N	514.607	3.052	0	40	KGAB	
COc1ccc(-c2nnc(SCC(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)n2C[C@@H]2CCCO2)cc1	103080329	NOMQHRQYKDKGAA-PIUNUONSSA-N	580.692	3.473	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)O[C@H](C)C(=O)N2CCCc3ccccc32)C(C)C)c1	103135689	ZMMMQXGZAOQMAL-CJFMBICVSA-N	543.686	3.383	0	40	KGAB	
CCCC[C@@H](C(=O)N1CCOCCOCCN(C(=O)[C@@H](CCCC)N2C(=O)c3ccccc3C2=O)CCOCC1)N1C(=O)c2ccccc2C1=O	150477380	NHDNAOFDQGXEKJ-MEKGRNQZSA-N	704.821	3.417	0	40	KGAB	
C[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222721958	PCMXYTINPOATAL-DHLKQENFSA-N	527.687	3.116	0	40	KGAB	
CCOCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222722799	ZJUSDKRCBGAHCP-HSZRJFAPSA-N	529.703	3.364	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223728516	BCZWLGKZBXTNBS-QFIPXVFZSA-N	517.648	3.213	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223948780	VNYSCRLIOHNILL-HNNXBMFYSA-N	544.457	3.084	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	224570369	JRELCEAEEXZCHI-NRFANRHFSA-N	510.056	3.367	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224988638	YAELQNCIXVWTRO-QGZVFWFLSA-N	540.480	3.167	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225120173	UTICXQZPJUPAFU-DEOSSOPVSA-N	501.649	3.297	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	225358145	GKBCIEBEYFOILC-NHCUHLMSSA-N	503.665	3.410	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	408609393	NDXOSBFAKFJXCE-UHFFFAOYSA-N	510.568	3.398	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)OCC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	408869116	RMJZVQITOAYYDK-RNHBDSLOSA-N	521.595	3.005	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1OC	408970728	CQYHBYFYNRIJLK-WWFXOLRUSA-N	766.607	3.387	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3C(=O)O)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409037623	TYLAVCZMLJPAQL-MGSPXPDISA-N	536.606	3.292	0	40	KGAB	
CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(I)c1OCC(=O)Nc1ccccc1	409043906	FTYBRAGKMXAGMG-UHFFFAOYSA-N	539.322	3.437	0	40	KGAB	
O=C(COc1ccc(CN(CCCO)C[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1)N1CCOCC1	585269613	BXUHHNUVHONHIS-RUZDIDTESA-N	531.653	3.278	0	40	KGAB	
CN1CC(=O)N(C)[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCCCc2ccccc2)CCC1=O	643569302	AXHREUAZVPUVIE-PXJZQJOASA-N	584.717	3.235	0	40	KGAB	
CN1CC(=O)N(C)[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CCC1=O	643569606	LPUIRHGXOVLLGG-VEEOACQBSA-N	658.771	3.489	0	40	KGAB	
Cc1c(NC(=O)[C@@H](C)OC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C	3289095	YBVRVSBBSPBUHY-KNQAVFIVSA-N	532.622	3.457	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)cc1	7060720	QDEPMUYVPAFKIY-SVEHJYQDSA-N	602.623	3.282	0	40	KGAB	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1)N[C@H]1CCS(=O)(=O)C1	8685311	NNJCPZBFHDYVHY-IBGZPJMESA-N	535.489	3.346	0	40	KGAB	
CCOC(=O)c1ccc(N2C(=O)C=C(N3CCN(c4ccc(C(=O)c5cccnc5)cc4)CC3)C2=O)cc1	8771822	RXNKKOPVTCNIKB-UHFFFAOYSA-N	510.550	3.069	0	40	KGAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)NC(=O)C1CCCCC1	12634983	HDUSWKMEHIFIKB-UHFFFAOYSA-N	505.420	3.160	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4)CC3)cc2c1	19940645	HUBIRAZKQDFZQF-MHZLTWQESA-N	507.598	3.483	0	40	KGAB	
COc1ccccc1N1CCN([C@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1	19940906	FJZXSESABLYWSK-KDYSTLNUSA-N	529.645	3.231	0	40	KGAB	
CCOc1ccccc1N1CCN(c2ncc(S(=O)(=O)c3ccc(OC)c(Cl)c3)c(N)n2)CC1	71771579	LXTUYXPUSWYSHP-UHFFFAOYSA-N	504.012	3.279	0	40	KGAB	
COc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(OC)c3)[C@@H](C)C2)ccc1Cl	95946083	LSYVLBKOROTCMX-ZDUSSCGKSA-N	509.433	3.094	0	40	KGAB	
COc1ccc(CNC(=O)CCCCCn2c(SCC(=O)NC[C@@H]3CCCO3)nc3cc4c(cc3c2=O)OCO4)cc1	98009680	VIHNNOINBPBFBA-QFIPXVFZSA-N	596.706	3.398	0	40	KGAB	
CCCC(=O)NC(=S)Nc1c(I)cc(I)cc1C(=O)O	100008819	MJISIJHBXBYLKF-UHFFFAOYSA-N	518.114	3.207	0	40	KGAB	
C[C@H]1C[C@@H](C)CN(C(=O)Cn2c(=O)n(CCCC(=O)NCCc3ccc(Cl)cc3)c(=O)c3ccccc32)C1	101330672	NWDJLYSZZYQPFM-OYRHEFFESA-N	539.076	3.460	0	40	KGAB	
C[C@@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	103056965	HKYDVOUCKPFMDN-MRXNPFEDSA-N	559.044	3.355	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	105873467	OURDCJYTHKCLAL-FPDADZIKSA-N	610.685	3.456	0	40	KGAB	
O=C(NCc1ccncc1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223007758	INRIBFIANUVARZ-JGCGQSQUSA-N	628.751	3.438	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223619201	CTSVQDVDUZIPFX-HSZRJFAPSA-N	503.665	3.346	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223637678	NCYPHXDQMYJMTG-XMMPIXPASA-N	502.681	3.332	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223729824	VIKAOOWEDDZVRB-DEOSSOPVSA-N	502.681	3.332	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223790124	QQYQRKKZJMVTHG-AWEZNQCLSA-N	504.411	3.452	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224577951	UTRVJFMIQBAGRR-DEOSSOPVSA-N	502.681	3.187	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	224587484	XYNDBOSNQANQTD-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224995287	AVGCXBAUXOJCMM-INIZCTEOSA-N	514.019	3.197	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224995399	DFWOVVZZQUTFEV-OAQYLSRUSA-N	532.682	3.347	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225004878	QNKNXGBOKLUHOK-HXUWFJFHSA-N	519.664	3.194	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c1	260821393	XWWILCXCOPOYCM-HXUWFJFHSA-N	503.665	3.428	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	261030527	XBGPCXBOGYHKAK-SFTDATJTSA-N	503.665	3.410	0	40	KGAB	
COc1ccc(OC)c(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1	408679246	GJNIKSGXDRAXKM-RNRKTNMSSA-N	540.572	3.466	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccc(OC(C)=O)c(OCC)c4)c(=O)n32)cc1OCC	408956672	ZJOAWMCJNJYMHY-PPHHINJTSA-N	566.632	3.140	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccccc1	409024214	BUBCHNPFKKGVID-UHFFFAOYSA-N	537.638	3.272	0	40	KGAB	
CCOC(=O)COc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cc(OC)ccc1OC)C(C(=O)N(CC)CC)=C(C)N=2	409104911	KYZHEVYIGBSJBW-STEKTNRRSA-N	593.702	3.063	0	40	KGAB	
Cc1[nH]nc(O)c1C(c1cc(I)cc(I)c1O)c1c(O)n[nH]c1C	409165945	BIRSFSAAXMIMDQ-UHFFFAOYSA-N	552.110	3.256	0	40	KGAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(Cl)c(C)c2)CC(=O)N[C@H](Cc2ccccc2)C1=O	643578673	FJWUYXGAHFLTMU-WUFINQPMSA-N	621.134	3.301	0	40	KGAB	
CSc1ccc(-n2nnc(C(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c2N)cc1	2087178504	GOAWXUSVWNPQOD-UHFFFAOYSA-N	563.615	3.021	0	40	KGAB	
CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)N[C@@H](C)C(=O)O)S2)cc1	28158495	AIHVMDXDZWLVQM-UZQPLGKSSA-N	508.600	3.386	0	40	KGAB	
CC1(C)O[C@@H]2O[C@H]([C@@H](COC(=O)CNC(=O)OCc3ccccc3)OC(=O)CNC(=O)OCc3ccccc3)[C@@H](OC(=O)CNC(=O)OCc3ccccc3)[C@@H]2O1	85889160	UWNHGNFQFGCESF-CBGNSKTFSA-N	793.779	3.009	0	40	KGAB	biogenic
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)cc1OC	100277419	CVSKXJUIHKLTOC-QABMSTFYSA-N	632.649	3.337	0	40	KGAB	
O=C(NC1CCCCC1)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1	100285753	RRWJJSPKZNVVAX-GDLZYMKVSA-N	606.705	3.269	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)OC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	108064235	OMRWPOCWKMIHKD-ZDZYTSRMSA-N	580.659	3.146	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc2c(c1)OCO2	112256136	JIXDHZCERLCMTB-UHFFFAOYSA-N	535.575	3.150	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@H]1c1ccccc1	150656289	PRZHHFYBMVFXFX-FJJYYWMZSA-N	658.255	3.323	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CS(=O)(=O)N4CCCCC4)cc3)cc2)n1	215900696	VIRSAUXOTSFALK-UHFFFAOYSA-N	543.671	3.462	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222468643	HNBKXVRFMKBUBL-NRFANRHFSA-N	599.706	3.388	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222661610	KEEMVHPUJVRELL-CQSZACIVSA-N	514.431	3.125	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c2ccccc2O1	222701621	RYXDVZDLRLOKME-QFIPXVFZSA-N	516.959	3.487	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)s1	223095149	AYWHMUPEKBJEOA-UHFFFAOYSA-N	506.631	3.330	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](Cc2ccccc2)C(=O)NCCCO)cc1	223233509	WBTAGUJWMMHKIM-LJAQVGFWSA-N	581.735	3.065	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223718237	OWQZSBGBDOKJFI-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224733634	KVBSBOYBPXCXAU-NRFANRHFSA-N	520.051	3.454	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225238758	SCUYJBGMNVJWSK-QZTJIDSGSA-N	503.596	3.082	0	40	KGAB	
COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)ccc1OC	225290354	GQBAVXKQNIZRDM-JWQCQUIFSA-N	532.630	3.173	0	40	KGAB	
COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-n2cnnc2)c1C	225662145	JLDZDRREOXEYMV-DQEYMECFSA-N	516.631	3.413	0	40	KGAB	
Cc1ncsc1C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCOCC2)C1	257281844	ORFHILDECDZFII-LPHOPBHVSA-N	508.438	3.373	0	40	KGAB	
Cc1cc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)ccc1Br	260727346	JAWJFGQAJQZMIT-GOSISDBHSA-N	524.481	3.465	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260754751	QYTGEOMHIXTQRK-GOSISDBHSA-N	510.056	3.447	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	260867743	APJRZKLMXYKEEG-QGZVFWFLSA-N	540.082	3.455	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	261032891	XMAKALUDURQFOQ-CVDCTZTESA-N	547.674	3.302	0	40	KGAB	
COC(=O)[C@H](Oc1ccc(OCC(=O)OCC(=O)OCc2ccccc2)cc1)C(=O)OCc1ccccc1	263583588	LZLDXYQAFRERHE-SANMLTNESA-N	522.506	3.016	0	40	KGAB	
COC(=O)c1c(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)sc2c1CCN(C)C2	408610349	QHOLEHYQZFLHTF-UHFFFAOYSA-N	506.433	3.234	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OC)cc4C)c(=O)n32)cc1OCC	408934741	MIBFFHJJSXPUGJ-BJYRUZDYSA-N	508.596	3.133	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(Br)cc1OCC(=O)O	409013678	CPCZGXQICWFDNS-CAOOACKPSA-N	532.347	3.151	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	409150923	FBDWKMLYZLIWJL-SQRDCTCHSA-N	669.756	3.190	0	40	KGAB	
CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1	409196176	NTOWOCKKWNWYIE-JWGURIENSA-N	509.584	3.014	0	40	KGAB	
CCc1ccc(-n2c(SCC(=O)N3CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(=O)COC)C[C@@H]3CC(C)C)nnc2-c2ccncc2)cc1	643913466	YWQKKKPCRIETAQ-IMNMKIORSA-N	712.914	3.249	0	40	KGAB	
COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1	2805623	IMDXDBMHBRMGAB-UHFFFAOYSA-N	513.543	3.443	0	40	KGAB	
CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c(=O)n2C3)CC1	4150094	JSASUNWQDHBLEV-ZWKOTPCHSA-N	538.592	3.098	0	40	KGAB	biogenic,in-vitro
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(OC)cc2OC)cc1	6973729	PHWQNNCXDRUVAA-HSZRJFAPSA-N	553.641	3.297	0	40	KGAB	
CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1	12532615	RSSBNFNTAOJNKA-UHFFFAOYSA-N	503.577	3.201	0	40	KGAB	
C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21	20095118	OVYXRKHJVQFKOT-JIDWFDSISA-N	505.162	3.365	0	40	KGAB	
CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	32966576	GWTZIRWAPUHLMR-UHFFFAOYSA-N	519.929	3.090	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(N(C)C)o3)c2=O)=N1	58840467	FYQNLMNCTLIJKL-VNSJDZJPSA-N	525.627	3.255	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)cc1Cl	59838519	ZOBDBSSUKRKFRK-UHFFFAOYSA-N	570.133	3.240	0	40	KGAB	
CCOc1ccc(N2C(=O)NC(=O)[C@](Cc3ccc(C)cc3)(CN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1	100745345	STOQBZCABIRZJT-LFQYBHLRSA-N	554.647	3.487	0	40	KGAB	
COc1ccc(NC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)Nc1ccccc1Cl	102994115	QUYCOAFRYYQNME-IYBDPMFKSA-N	505.980	3.263	0	40	KGAB	
COCCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	103064698	NCBBTJHHUJITMW-UHFFFAOYSA-N	601.664	3.326	0	40	KGAB	
COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c(OC)c1OC	140107426	YIYPXLMMFNTNLM-UHFFFAOYSA-N	541.464	3.333	0	40	KGAB	
CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCCCC2)C1=O	205813268	MUBQDXNOFWNXNZ-GZTJUZNOSA-N	511.394	3.440	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCc2ccco2)cc1	222871383	OJAIFDWHTSPKRQ-LJQANCHMSA-N	515.607	3.383	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223310807	RKFHLHFKNCDJCY-LJQANCHMSA-N	544.457	3.084	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223383758	ZJIXIPLHLADJKZ-LJQANCHMSA-N	506.024	3.207	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223645824	WXYHKLGGZDUYQZ-QFIPXVFZSA-N	549.690	3.201	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223825613	CIQGPCJHROSQLL-HNNXBMFYSA-N	501.983	3.328	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224432977	YPHZZUNCVXKLAS-SFHVURJKSA-N	554.507	3.413	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225407637	GJLAVWMMKKMCCQ-OAHLLOKOSA-N	501.983	3.328	0	40	KGAB	
C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@@H]1[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=C4[C@]1(C)[C@H]3O	253529687	LTVCFOSNIVVOBK-ZUULTDDHSA-N	618.808	3.042	0	40	KGAB	biogenic,in-vitro
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc(C(=O)OC)c1	408584508	QQFHCONPURXVQN-KRWDZBQOSA-N	526.567	3.317	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	409158602	UDLMPDDLJLEMCM-RGDUZTMSSA-N	605.713	3.207	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(OCC)c3)c(=O)n2[C@H]1c1cccc(Br)c1	409331311	AJFAEDRXEBHMJH-NYIUWGNGSA-N	601.475	3.423	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409386921	HKQDGZVCLBAIGK-HRDPAUATSA-N	611.651	3.355	0	40	KGAB	
CCN(CC)CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(C(=O)OC)cc2)C1=O	2093675	DFBSTJVLBYLZSA-IGKIAQTJSA-N	502.615	3.371	0	40	KGAB	biogenic
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)o1	3417572	BKIQFRVUINHCST-GXDHUFHOSA-N	534.594	3.003	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc(F)cc3)nn2C)c1	8635444	LSCKYHUBHMWMHC-DWLFOUALSA-N	514.623	3.400	0	40	KGAB	biogenic,in-vitro
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1	8686840	ZSJKAORSOXTEOY-UHFFFAOYSA-N	558.059	3.181	0	40	KGAB	
CC(=O)N[C@@H](Cc1ccccc1C)C(=O)NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	13565753	PUERABNXHJFYSY-QFIPXVFZSA-N	511.566	3.031	0	40	KGAB	
Cc1ccc(Cn2nnc3c(O)nc([C@H]4CCCN(S(=O)(=O)c5ccc(S(=O)(=O)N6CCC(C)CC6)cc5)C4)nc32)cc1	100446922	MESLXRFECFUYGT-QHCPKHFHSA-N	625.777	3.273	0	40	KGAB	
COc1cc(CC2(CN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccccc1	100744982	KDTILOWFPYQUCP-JWQCQUIFSA-N	600.741	3.299	0	40	KGAB	
Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Cl	102253915	FWAYTAWNAQCDQC-QFIPXVFZSA-N	551.997	3.145	0	40	KGAB	
COc1ccccc1CNC(=O)CSc1nc2ccccc2c(=O)n1-c1cc(S(=O)(=O)N(C)C)ccc1C	103129598	XCZGYHPHRLENBI-UHFFFAOYSA-N	552.678	3.362	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Oc2c3c(cc4c5c(c(=O)oc24)CCCC5)CCC(C)(C)O3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	103789564	POHILRBLNVCIBA-GUETVAHCSA-N	630.643	3.237	0	40	KGAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O	216254860	GGOOWSWDWNTCAF-OAQYLSRUSA-N	502.618	3.374	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222556079	UVFMFSPXKHLMBE-CQSZACIVSA-N	516.845	3.032	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	222979207	VHTXVPHLFAIVJM-LJQANCHMSA-N	507.628	3.324	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223035799	UMLXGJSUUJLPBR-MHZLTWQESA-N	519.667	3.446	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223053757	ANOFIDPSUCNZLP-SFHVURJKSA-N	524.481	3.385	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223344557	UFAIVVKGLBCHNG-IBGZPJMESA-N	546.473	3.330	0	40	KGAB	
CCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223506135	AKQSFJPAYGENJC-SSEXGKCCSA-N	595.718	3.391	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223532395	WDCHQYOLLJXYQQ-OAQYLSRUSA-N	503.665	3.146	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223983771	MPLKDSWDQUNUJX-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224953022	CYQZOJMMGDFEOB-HSZRJFAPSA-N	533.691	3.092	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225020785	OSDGCANXTMOQNY-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
CCCOc1ccccc1CCCNC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC	225578074	CPXCWCFYNSZROJ-UHFFFAOYSA-N	504.649	3.187	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(OC)c1	225664126	DJAFVCFQUKOJKQ-SFHVURJKSA-N	540.082	3.313	0	40	KGAB	
CC(=O)O[C@@H]1C[C@@]2(C)C3=CC[C@@]4(C)[C@@H]5[C@H](O)[C@@H](O)[C@H](C(C)C)[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@H]2C(C)(C)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	253532643	IFFDZLRWLNUFOX-WXTFXZJCSA-N	678.904	3.332	0	40	KGAB	biogenic,in-vitro
Cc1cc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)ccc1Br	408572959	AUHCFKIRWMHGFL-UWJYYQICSA-N	530.419	3.423	0	40	KGAB	
COc1ccc([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	409021512	KXVYAQKEWNNXAS-FAUWUSJQSA-N	601.475	3.421	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	409152712	LBHWJJKPDYGZIJ-DLJDGCESSA-N	635.142	3.274	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC	409160677	VSBDVVRONBGIRX-CLNXTWJPSA-N	618.756	3.122	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)S(=O)(=O)c2ccccc2)cc1	409265038	MIRLZERQHNQKHM-UHFFFAOYSA-N	526.567	3.493	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O[C@H](C)C(=O)O)c(Cl)c3Br)C2=O)o1	409400373	PNSUWARGRWZALZ-DKBJHAQFSA-N	557.737	3.436	0	40	KGAB	
Cn1cnc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(C(=O)c4cnccn4)C3)CC2)c1	643574268	MEFGUUHSDODASG-UHFFFAOYSA-N	502.619	3.380	0	40	KGAB	
CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@@]2(C)[C@@H]1[C@@H](O)C[C@@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@]12C	1529051582	RAQNTCRNSXYLAH-AWTMFBDISA-N	638.883	3.296	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccccc1Br)OCCO3	1222179	JYWQUWTZXDEBHI-KRWDZBQOSA-N	535.416	3.432	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	1362026	VQPLHCIIXJAGEH-MHZLTWQESA-N	553.623	3.296	0	40	KGAB	
CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)ccc1OC	13682592	OQVYURCFUUZSRS-UHFFFAOYSA-N	509.993	3.310	0	40	KGAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3sc4ccccc4c3Cl)CC2)c1	33029034	DQLZXSNBXLSPNU-UHFFFAOYSA-N	506.049	3.434	0	40	KGAB	
O=C(CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O)Nc1ccccc1F	33155044	MQHNNDIAFKGAAF-XKZIYDEJSA-N	522.558	3.314	0	40	KGAB	
COc1ccccc1NC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)Nc2ccccc2OC)[C@H]1c1cnn(C)c1C	36011679	SVTVASNUNNYOPG-HQQJGFCBSA-N	520.586	3.063	0	40	KGAB	
CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)c(=O)[nH]c1=O	38139634	QBHFJBFVFJZBQI-UHFFFAOYSA-N	547.612	3.445	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	60028883	YNBZCQUEEYZDLN-UHFFFAOYSA-N	560.625	3.250	0	40	KGAB	
Cc1c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2cc3occ(-c4ccc(Br)cc4)c3cc12	97957106	QLWVLAUVWXUYEU-UHFFFAOYSA-N	527.327	3.137	0	40	KGAB	
O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	97961159	ZHCOUUQNXZJVLL-UHFFFAOYSA-N	577.659	3.304	0	40	KGAB	
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)oc3c2)OC1(C)C	100504592	SRAAUSFKQABSHS-WWQFTLRMSA-N	598.605	3.319	0	40	KGAB	
O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1	100842914	GPHWYVMRAPZQDS-OKXLIINMSA-N	540.597	3.142	0	40	KGAB	
O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21	101208047	NNAMYKHIRRRNHR-YAOOYPAMSA-N	537.528	3.341	0	40	KGAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1	102099314	SHOBWNSIGDHZFM-FGZHOGPDSA-N	564.561	3.260	0	40	KGAB	
COC(=O)c1sc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(C(=O)OC)c1C	103087934	HNKHCMZGKSZZQO-UHFFFAOYSA-N	573.045	3.253	0	40	KGAB	
CNC(=O)NC(=O)[C@@H](OC(=O)[C@H](CCSC)NS(=O)(=O)c1c(Cl)cccc1Cl)c1ccccc1	103115756	WMLUCSKHHSELLS-IRXDYDNUSA-N	548.470	3.134	0	40	KGAB	
COC(=O)c1sc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)c(C(=O)OC)c1C	103135236	BBDXPMOWJVLWFT-UHFFFAOYSA-N	534.612	3.140	0	40	KGAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1cccc(Cl)c1Cl	138632988	MSQIBJQDIXINJE-LBPRGKRZSA-N	529.174	3.431	0	40	KGAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O	216254812	GGOOWSWDWNTCAF-NRFANRHFSA-N	502.618	3.374	0	40	KGAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc(OC)c1OC	222626960	BPAQDDHYCGAQFH-UHFFFAOYSA-N	506.621	3.361	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	222852307	WKBPRSDGZZTIQK-LJQANCHMSA-N	513.591	3.193	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223004850	YRLUIMUIODOZNK-CQSZACIVSA-N	526.442	3.470	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223116276	GSPYJLFDPYVKQT-AREMUKBSSA-N	565.692	3.390	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223864383	AYOIFRXAXFMRON-OAHLLOKOSA-N	533.453	3.299	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224004624	KSSYAZQEUIYSIO-DEOSSOPVSA-N	519.664	3.194	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)s1	224017594	RTJVQIFHBPLOKA-UHFFFAOYSA-N	506.631	3.330	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224175374	KALDDEFTLPOYSG-JOCHJYFZSA-N	503.665	3.493	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225190141	RYUXBSVKXIBVBF-IBGZPJMESA-N	535.638	3.087	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	225466967	TWKWCZQHAPMWHN-SFHVURJKSA-N	524.481	3.467	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1OC	225699576	ORXINVGVPBAACQ-SFHVURJKSA-N	584.533	3.422	0	40	KGAB	
NC(=O)Cc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1	226006305	HWHKGAYTQAZQQQ-UHFFFAOYSA-N	530.444	3.349	0	40	KGAB	
CCOC(=O)C1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(OC)c(OC)c4)CC3)cc2)CC1	226074521	JZCKBUAGPWXUGR-UHFFFAOYSA-N	516.616	3.338	0	40	KGAB	
COCCO[C@@H]1[C@@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@@H]1n1cc(C)c(=O)[nH]c1=O	230402196	WIPCVBQXKBWNRC-BTSHGXIPSA-N	618.683	3.161	0	40	KGAB	
CCN(CC)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N([C@H](C)C(=O)O)C(=O)[C@@H]54)[C@@H]23)cc1	245229108	NICFSLOKLZZXOT-YKQAZMMTSA-N	527.668	3.229	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	260818306	VKPKMAJVHSPTIJ-HXUWFJFHSA-N	529.659	3.090	0	40	KGAB	
COC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Br)n2C)c1	408595628	KOZYFSBPQSHEDB-UHFFFAOYSA-N	518.393	3.025	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)cc1OC	408623787	PSHMHISAGSKXQB-UHFFFAOYSA-N	529.590	3.220	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc5c(c4)OCO5)c(=O)n32)cc1	409033565	FNWVTOODHROHEF-JGTYQCAFSA-N	506.580	3.314	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1OC	409162908	JLFRGTBVFMHKBO-JGAIACPSSA-N	614.724	3.393	0	40	KGAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O	409251599	UYAVRCVYECPSHB-FYJGNVAPSA-N	548.527	3.392	0	40	KGAB	
CC(C)[C@@H](C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1)N1C(=O)c2ccccc2C1=O	2107492	BYLPAFIYZWIQCN-QFIPXVFZSA-N	554.650	3.090	0	40	KGAB	
COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N23)c1	2968599	GAGLCVGNZGLPTE-JOCHJYFZSA-N	571.615	3.461	0	40	KGAB	
CC(C)C[C@@H](C(=O)N1CCOCCOCCN(C(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)CCOCC1)N1C(=O)c2ccccc2C1=O	4018417	HNSZTDXGVSPRHK-ACHIHNKUSA-N	704.821	3.129	0	40	KGAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)cc(C(=O)OC)c1	6088707	TYALYZQPGHFOHG-QZTJIDSGSA-N	534.974	3.394	0	40	KGAB	
CCOC(=O)C1=C(N)n2c(s/c(=C/c3cccc(Br)c3)c2=O)=C(C(=O)OCC)[C@H]1c1cccc(Br)c1	8448488	HVWOQJUNPCAJIV-GQEMFKIVSA-N	634.346	3.465	0	40	KGAB	
COc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2c1	20080235	LDDKMQRXIFTOIF-WNCULLNHSA-N	529.645	3.231	0	40	KGAB	
CCCN(CCC)C(=O)Cn1c(=O)n(CCC(=O)NCCc2ccc(Cl)cc2)c(=O)c2sccc21	20151624	BKNYIKRLHRTBDW-UHFFFAOYSA-N	519.067	3.276	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(SC)cc1	59418520	LPNPECHGWIXYIO-LJJBLSSYSA-N	508.621	3.446	0	40	KGAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	59838449	MLNMMDSEHDNSRL-UHFFFAOYSA-N	584.558	3.341	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(Br)cc3)c(O)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	79209982	PHGHKHVDCGNPQE-RKJAVHAZSA-N	637.432	3.042	0	40	KGAB	
CCOC(=O)c1c(NC(=O)CCS[C@@H]2NN[C@H]3Sc4ccccc4N23)sc(C(=O)OC)c1C	96305957	IXEKOBJUZYCPAG-NHCUHLMSSA-N	508.647	3.369	0	40	KGAB	
COc1ccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(=O)(=O)c2ccccc2)cc1Cl	100079060	CVOZTHQWZZQRAW-UHFFFAOYSA-N	578.112	3.385	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	102631221	ARXWUSLCOICCHJ-QFTJCQGQSA-N	546.443	3.228	0	40	KGAB	
COc1ccc(C(=O)NCC(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccccc3Cl)c2)cc1	102996684	JKJOSNZYUQWQMM-UHFFFAOYSA-N	559.044	3.355	0	40	KGAB	
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	103014545	LAOXGCVQKCTKRH-UHFFFAOYSA-N	529.556	3.410	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5c(Cl)cccc5Cl)c4n3)CC2)cc1	150374961	BZRQIVAVWQQXGX-UHFFFAOYSA-N	626.548	3.101	0	40	KGAB	
Cc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)cc1C	216346988	QNEPAUOXGHBYBH-UHFFFAOYSA-N	517.633	3.079	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222962827	BRMYUWITUSYNNL-HXUWFJFHSA-N	515.676	3.402	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223171750	NIULTXSUEVTTDE-QGZVFWFLSA-N	524.039	3.168	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCCOc2ccccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223856476	SNASDGIABCQORN-UHFFFAOYSA-N	560.625	3.120	0	40	KGAB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O	224334719	XJFDHEFEKICXFW-QFIPXVFZSA-N	558.122	3.173	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224876812	QENVTRBAPYZWGZ-IBGZPJMESA-N	535.638	3.087	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	225360782	SDLPEASIBAVIOR-PZJWPPBQSA-N	503.665	3.410	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(Cc2ccc(C)cc2)S(C)(=O)=O)cc1OC	225400814	UAOYYUVMLSVBQR-UHFFFAOYSA-N	539.654	3.385	0	40	KGAB	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@@H]21	245231728	JMKJJSVJKJMKSY-URBGSVJMSA-N	534.515	3.406	0	40	KGAB	
Cc1c(CCC(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)cnn1C	257312504	UOGPPJZVUFHBOM-MHZLTWQESA-N	516.086	3.166	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260795022	OMNIVKYDGGVRQA-HXUWFJFHSA-N	503.665	3.410	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)(C)C)cc1	260811051	UMWDUDPCNDINJK-OAQYLSRUSA-N	532.707	3.257	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260862670	IOPCIDGJLHADCO-QGZVFWFLSA-N	540.480	3.166	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	261003377	SALKXPXDEVZHFV-UGKGYDQZSA-N	517.648	3.294	0	40	KGAB	
O=C(NC[C@H]1CCCO1)C(=O)Nn1c(C(=O)Nc2ccccc2F)cc2cc(Br)ccc21	408578943	XDLLGDVUIXBUCX-OAHLLOKOSA-N	503.328	3.161	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(Cl)cc1Cl	408616885	CRUCFECHDBPRMA-HNNXBMFYSA-N	500.404	3.307	0	40	KGAB	
COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2C)CC1=O	408653559	ILXRYRDHOUMWSN-ZDUSSCGKSA-N	538.782	3.095	0	40	KGAB	
CCOC(=O)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1	409016613	QUOUMCTVAXMTPN-LBKCIFGTSA-N	580.659	3.009	0	40	KGAB	
Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)c1	409271550	JXZMUAHLMRQLBO-HYARGMPZSA-N	509.584	3.216	0	40	KGAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccccc2F)ccc1OC(C)=O	409376998	DXLIHIFDXCEGOS-FTJBHMTQSA-N	627.530	3.168	0	40	KGAB	
CN1CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(F)cc2)CC(=O)N(Cc2ccccc2)CC1=O	643574643	GQFMJORXERXSJD-FJQKOURKSA-N	723.802	3.117	0	40	KGAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)NC3(CCCC3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)cc1OC	643576501	NADMLVJTGCUKCK-ACHIHNKUSA-N	741.886	3.387	0	40	KGAB	
Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCCCNC(=O)COc5cccc6c5C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)nn4)c3)s2)n1	1772572707	GRYRXFYWVDWPQY-PMERELPUSA-N	852.956	3.419	0	40	KGAB	
CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CN(C(=O)COc3ccc(Cl)cc3)CCO2)CC1	2037905312	FIKMRZBCTAMSTB-AREMUKBSSA-N	536.456	3.213	0	40	KGAB	
O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	2959175	IAXKNRXBQYOFNS-UXHICEINSA-N	524.590	3.348	0	40	KGAB	
COc1ccccc1N(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1	8686760	ANTQEEIFPDUWMW-KDYSTLNUSA-N	581.622	3.049	0	40	KGAB	
COc1ccc(CCNC(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)cc1OC	12924690	KVYAUDZFBFRSIV-QHCPKHFHSA-N	524.643	3.489	0	40	KGAB	
Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1	19940592	FZLONIVYAMRKNX-CJFMBICVSA-N	503.582	3.053	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)CC1	20234204	JXWUIFLJSZTGDN-UHFFFAOYSA-N	500.404	3.489	0	40	KGAB	
COc1ccc(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@H]4C)ccc32)cc1Cl	71772623	ATVMJICPGDQVNJ-OAHLLOKOSA-N	504.996	3.260	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(C)cc3C)S(=O)(=O)c3ccccc3)CC2)cc1	100082475	QGQYIWNGLJUYCS-UHFFFAOYSA-N	541.695	3.340	0	40	KGAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc(OC)c(OC)c1	102252370	GOCCZDZBPGEOSN-VXKWHMMOSA-N	534.535	3.251	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222761069	DWIFCCOAZCFGQU-FQEVSTJZSA-N	503.665	3.410	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222873216	PPYBWIZVORGFBD-JOCHJYFZSA-N	601.507	3.398	0	40	KGAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223149284	WFIZTQFORVEEHT-LJAQVGFWSA-N	597.709	3.392	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223353785	OTYIHISRAODBBZ-GOSISDBHSA-N	530.430	3.042	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223718281	OWQZSBGBDOKJFI-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223828535	OMQUAERWUJGNBO-KRWDZBQOSA-N	524.039	3.168	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223883928	RVFKANBHUILKJS-IBGZPJMESA-N	535.638	3.087	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224061998	MXWPPVJRRCHQMH-HSZRJFAPSA-N	531.675	3.338	0	40	KGAB	
COc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3CCN(c4ccccc4)CC3)n2)cc1	225930941	PSJZDONRXOQJQL-UHFFFAOYSA-N	519.675	3.135	0	40	KGAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)c(Cl)c1	226082232	RMAVWKVQJOEILM-UHFFFAOYSA-N	504.996	3.495	0	40	KGAB	
C[C@]12CC[C@@H]([C@@](C)(O)C(=O)O)[C@@H]1CC[C@@]1(C)[C@@H]2CC[C@@H]2[C@]1(C)CC[C@H]1[C@@](C)(CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)CC[C@]21C	253532085	BSLRSZZCUIZWND-PBTFSNSMSA-N	652.866	3.081	0	40	KGAB	biogenic,in-vitro
Cn1c(=O)oc2cc(NC(=O)CN3CCC4(CC3)CCC(C)(C)N(S(=O)(=O)c3ccccc3)C4)ccc21	257243288	IGFINYHAXNHJQS-UHFFFAOYSA-N	526.659	3.416	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	260997982	RGAGKHCORKKBPF-RDPSFJRHSA-N	503.665	3.492	0	40	KGAB	
C[C@H](C(=O)NCCSCc1c(F)cccc1Cl)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704434	NKORNWGCHZFUQP-CQSZACIVSA-N	503.017	3.454	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCC	408901761	BVXNIXKEAWCVCQ-WQRHYEAKSA-N	550.374	3.402	0	40	KGAB	
CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OC	409014140	FJPSXZCLQYDKFW-XQNSMLJCSA-N	539.610	3.022	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)ccc1OCC(=O)N1CCOCC1	409194366	BAMDIJDDCPJTAC-HAHDFKILSA-N	555.609	3.007	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409331418	CIIXGPGFBKMTBR-SXYIDQFDSA-N	640.711	3.165	0	40	KGAB	
Cc1ccc(C(C)C)cc1OCCNC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)CCOc2ccccc2C(=O)N1	643551209	VBOVKDZZSRYMSY-UIOOFZCWSA-N	580.726	3.184	0	40	KGAB	
COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)cc2c1	1373073	ANWMTSNNQUALEB-UHFFFAOYSA-N	500.515	3.096	0	40	KGAB	
O=C(CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3cccs3)C(=O)N12)NCc1ccco1	2967711	HGMFZFQUCFWDTF-IBGZPJMESA-N	507.597	3.056	0	40	KGAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2c[nH]c3ccccc23)cc1	6600945	MCDWFIMWWUOPGU-KOSHJBKYSA-N	562.652	3.388	0	40	KGAB	
O=C(NC[C@H]1CCCO1)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1	8576289	UGYLAHLAVMTMAC-QGZVFWFLSA-N	527.671	3.320	0	40	KGAB	
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1cccc(Br)c1	9130711	LZKSBOJLTXBGGR-QFIPXVFZSA-N	522.447	3.177	0	40	KGAB	
CCOc1ccc(CCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N(CC)CC)cc23)cc1OCC	15940974	WISPLZKAQGONFC-UHFFFAOYSA-N	515.632	3.329	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(C(=S)NCCCN1CCOCC1)C1CCCCC1)OCCO3	19940525	MGOHPGZOUPROSP-UHFFFAOYSA-N	500.665	3.031	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1	32727242	ZPQPVQTUYQVBKG-UHFFFAOYSA-N	503.650	3.422	0	40	KGAB	
O=C(C[C@@H]1OC(=O)C(Br)=C1Br)C[C@@H]1OC(=O)C(Br)=C1Br	33353932	JBKIAVORONZIJW-WHFBIAKZSA-N	537.780	3.189	0	40	KGAB	
COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)NCC(=O)O)C(=O)N32)c1	70700934	YCYAAXNPEAWVNR-JYFHCDHNSA-N	524.533	3.474	0	40	KGAB	biogenic
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	97980237	MHQJSXQJAYWLKP-NTCAYCPXSA-N	541.651	3.185	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	100189650	CINMHSYRUKMUFV-PNZYDNNZSA-N	538.622	3.310	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(C)o2)c(OC)c1	100284001	GHPOAADNENJRHF-QHCPKHFHSA-N	549.609	3.447	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1F	100294720	KPOGINVNTWVCRZ-ZUDGJFPWSA-N	531.606	3.112	0	40	KGAB	
O=C(/C=C\c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1	100820030	BDQOQXPZNXFUQI-JQNRPKCASA-N	519.579	3.037	0	40	KGAB	
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl	101947380	ORYWISBHQGWJKP-BMLIUANNSA-N	529.320	3.222	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	103504549	GIZHPJGZTBDXJA-DLBLZJNESA-N	508.596	3.214	0	40	KGAB	
Cc1ccc(NC(=O)COC(=O)c2ccc(/C=C3\SC(=O)N(CC(=O)N4CCCC4)C3=O)cc2)cc1	106765333	SNBFLNPCUSIHPM-STZFKDTASA-N	507.568	3.449	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](Cc2ccccc2)C(=O)NC)cc1	223232411	DXGQKCDHTZEWEE-MHZLTWQESA-N	537.682	3.312	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223763590	JAKXRCJCJYCLJA-SANMLTNESA-N	581.691	3.356	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	223828508	ZTMYMUJXULVLLZ-IBGZPJMESA-N	507.628	3.324	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224211153	KVBNHJWQMTYKDD-QHCPKHFHSA-N	502.681	3.168	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224861199	RMURJCLNMLJFBO-INIZCTEOSA-N	528.444	3.298	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(CC(N)=O)cc2)cc1Cl	226052627	LJTKWNUZHLONEN-UHFFFAOYSA-N	516.019	3.249	0	40	KGAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1	260855902	FVGVNYPHEDZBSL-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	260940474	IOUJNXHCCOSRQX-RTWAWAEBSA-N	503.665	3.410	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	261044428	YZKTZXBIHRUQCZ-YKSBVNFPSA-N	503.665	3.492	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)CC1	408694947	KXDBODVMJLNKBC-UHFFFAOYSA-N	510.031	3.378	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409047297	TYWUFPSJCDFTNW-ZUCAMLDZSA-N	610.685	3.156	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)Cc2ccc(Br)cc2)cc1	409055768	PUVRIBYGOGYLPD-UHFFFAOYSA-N	552.472	3.235	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409082591	SVJGFEACPAVMNP-WYWXSHKMSA-N	559.438	3.284	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409164838	OLZWHSVQRAVQJR-CCLVUABDSA-N	635.739	3.215	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	409168060	LAVQJTHRRIVHSA-IMEWXKHHSA-N	560.575	3.426	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OC)c(OCCCn3cc(C)cn3)c2)C[C@](O)(COc2ccc(F)c(F)c2)C1	585275115	XBJZSIVSRICKJP-SSEXGKCCSA-N	588.652	3.048	0	40	KGAB	
CN(CCC[C@H]1C(=O)N(C)CCCCC2(CCN(C(=O)OC(C)(C)C)CC2)COCC(=O)N1C)C(=O)CCc1cnn(C)c1	643561008	VZEKVMACFHKSMY-SANMLTNESA-N	618.820	3.095	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCCC3)c3ccco3)n2)cc1	888278	BTTKDKHOVSKEIR-DHLKQENFSA-N	522.606	3.140	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1	2654501	VNDUKEIKFFYWMM-UHFFFAOYSA-N	506.631	3.371	0	40	KGAB	
O=C(Oc1c(I)cc(I)c2cccnc12)N1CCOCC1	6144410	QJWRWOGQMDWULG-UHFFFAOYSA-N	510.069	3.275	0	40	KGAB	
COCCNC(=O)[C@@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)cc(C)c1	6193952	XWKIXAFKTLEMAV-HSZRJFAPSA-N	532.626	3.140	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2F)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1N	12474350	TTZYPKFZURWDAY-QFIPXVFZSA-N	519.558	3.373	0	40	KGAB	
C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc3nccs3)cc1)C2=O	12520843	UJEJDKPBVLHCLC-FPTDNZKUSA-N	505.622	3.019	0	40	KGAB	
COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1OC	12537978	KGGBRUVTWOMCPD-UHFFFAOYSA-N	500.539	3.482	0	40	KGAB	
C[C@@]12CC(=O)N[C@@H]1N(S(=O)(=O)c1ccccc1)[C@H](c1ccccc1OS(=O)(=O)c1ccccc1)C2	12953217	FHXOUBYDJVUAFZ-FTBPSBKWSA-N	512.609	3.442	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4=O)cc3)CC2)cc1OCC	12987123	GFXLFSZHGAWRAC-UHFFFAOYSA-N	515.632	3.148	0	40	KGAB	
CSCC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)Nc1ccc(F)cc1	15975122	OWXKARNNFXLIHD-JOCHJYFZSA-N	507.653	3.411	0	40	KGAB	
C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1	32999698	QENPSLSKCXLACY-LJQANCHMSA-N	504.628	3.158	0	40	KGAB	
COc1ccc(C[C@]2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1	70671714	QKRFQDXAJJWWGQ-QPPRZBLKSA-N	561.038	3.442	0	40	KGAB	biogenic
C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)Nc1cc(S(=O)(=O)N3CCCCC3)ccc1Cl)C2=O	72138341	KSMBZZBMFJTRQJ-QLXKLKPCSA-N	583.107	3.133	0	40	KGAB	
O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)c1ccc(I)cc1	73224814	JWYVRTYEULJQBP-CQSZACIVSA-N	521.092	3.322	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC(C)(C)C)cc1	100431963	DWOZBYMMSJGABZ-OPODUDQJSA-N	537.682	3.071	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	222507927	PWYUROVPXUKOQH-RUZDIDTESA-N	511.619	3.286	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c1	222685631	GFJMAJOOKXQRSI-UHFFFAOYSA-N	503.602	3.030	0	40	KGAB	
COc1ccccc1CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222708388	OMKFPMFBHAWHES-QFIPXVFZSA-N	523.655	3.191	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223795824	FUHUVIVLEKRIFR-CQSZACIVSA-N	504.411	3.452	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225532580	AXOFGBBNNHERKO-SANMLTNESA-N	537.682	3.464	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260765830	FQURIXWXPZMALF-HXUWFJFHSA-N	515.676	3.500	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	261021073	VZPWBYLMHVDYHD-MSOLQXFVSA-N	510.056	3.447	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1	408588982	CMJQQJVIOMVNSI-LZYBPNLTSA-N	519.304	3.102	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409050488	WLMIUSHGAMLHBQ-GVEDRGFISA-N	794.617	3.304	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409099044	PSGUMTYTXZVNNJ-YJADQXIJSA-N	511.669	3.491	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC	409103159	BDYWVRVGJZJGME-KEBLUXQBSA-N	607.729	3.453	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1	3250923	MFALEKBFXCVUPH-UHFFFAOYSA-N	504.634	3.426	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC(C)(C)C)c3ccc(F)c(Cl)c3)n2)cc1OC	6074318	NBFOLNQCCQCPEW-UHFFFAOYSA-N	504.950	3.098	0	40	KGAB	
CCCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1	6481339	LQMPSQNKJGCZMP-INIZCTEOSA-N	503.625	3.106	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3OC)c(=O)n2[C@H]1c1ccc(Cl)cc1	6488476	FXELUPJXMBMZBR-YMFQVDJJSA-N	529.014	3.478	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@@H]1c1cccs1	8767195	LZNJSWFGALAMJO-WOEBWSJMSA-N	560.701	3.342	0	40	KGAB	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC(=O)OC)cc1	9809257	WQAJMFFGIRNHRU-IZHYLOQSSA-N	519.645	3.436	0	40	KGAB	
COc1ccc(NC(=O)c2ccccc2C(=O)N(C)C2CCCCC2)cc1S(=O)(=O)N1CCOCC1	13109693	KLUZMNUMTBEOIW-UHFFFAOYSA-N	515.632	3.373	0	40	KGAB	
CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)cc1	14163537	YDAPYSSKCIXXMD-SANMLTNESA-N	508.600	3.274	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OC	60042925	PRYBHTXOTMZBBW-VWLOTQADSA-N	574.055	3.495	0	40	KGAB	
CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712390	WYUAOZWPLYOBBN-ZGQJUUMOSA-N	533.588	3.335	0	40	KGAB	biogenic
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)cc1OC	100276555	PGFNCXZQKIUGCB-LVXARBLLSA-N	552.632	3.066	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCc3ccc4c(c3)OCO4)c(=O)cc1[C@@H](NC(C)=O)CC2	108447640	RKTPZVXRHBDSHN-QFIPXVFZSA-N	575.618	3.320	0	40	KGAB	biogenic
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl	222642476	FTYAAZACHFEFSS-KRWDZBQOSA-N	510.056	3.447	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCCCO)cc1	223018788	IHWBZXMWWYCWEN-NDEPHWFRSA-N	551.709	3.056	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223394825	QHPZOAPPAOQHTK-LJQANCHMSA-N	516.447	3.321	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224011909	HNLCOKKKOVAOCN-HSZRJFAPSA-N	507.628	3.324	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224542885	MOMRSOZDWTZCSZ-QHCPKHFHSA-N	531.675	3.194	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224904414	QMXGPTQMCSPPKL-HSZRJFAPSA-N	529.659	3.200	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225641845	DGLRKJWGGZBAEX-OAHLLOKOSA-N	544.457	3.430	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225650723	DDXYTEISYLSNFX-XMSQKQJNSA-N	537.654	3.331	0	40	KGAB	
CO[C@@H]1OC[C@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O	253487950	UJCYJPBHCOSNDQ-YCXWYBRCSA-N	692.670	3.271	0	40	KGAB	
O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	260801600	HIHOELPTNVSCGC-PKOBYXMFSA-N	506.024	3.288	0	40	KGAB	
O=C(NC[C@H]1CCCO1)C(=O)Nn1c(C(=O)Nc2ccc(F)cc2)cc2cc(Br)ccc21	408578092	SVSXCDZICQOPDJ-QGZVFWFLSA-N	503.328	3.161	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1)c1ccc2c(c1)OCO2	408705944	QVCNCXFJBUFDAH-UHFFFAOYSA-N	531.612	3.319	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409094688	GCLXONDQLMSYGS-YRXHENJZSA-N	578.628	3.075	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)Nc4ccccc4)c(OC)c3)C2=O)o1	409400358	PCCZWHBFAWCPJR-ODLFYWEKSA-N	535.509	3.194	0	40	KGAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)c1	409407919	AYTXCKPMWOESGQ-UHFFFAOYSA-N	531.612	3.238	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)c(Cl)cc1Cl	409411409	WJDFREQFFNZCFC-UHFFFAOYSA-N	534.849	3.486	0	40	KGAB	
CC(C)c1ccc(S(=O)(=O)NCCN([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1	575420134	GERKEXUCJFQZME-JOCHJYFZSA-N	542.745	3.090	0	40	KGAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(F)c(F)c(F)c3)C2)ccc1OCCn1ccnc1C	585286011	GRDABJLRMNYINB-AHWVRZQESA-N	521.536	3.073	0	40	KGAB	
CC(C)Cc1cc(C(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)on1	585286755	QQWJSSYQWALJFW-VWLOTQADSA-N	505.999	3.066	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)Cc1nnnn1Cc1ccc(F)cc1)OCCO3	1373934	DLFAICOBVYKRNI-UHFFFAOYSA-N	556.554	3.404	0	40	KGAB	
CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCc1ccc(S(N)(=O)=O)cc1	2630832	FUNHAUFSHNMEPT-UHFFFAOYSA-N	548.741	3.298	0	40	KGAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1	9640108	VDLFDEXHSSGDSN-UHFFFAOYSA-N	516.626	3.411	0	40	KGAB	
COCCCOc1cc(C[C@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC	11677801	UXOWGYHJODZGMF-ROHNOIKCSA-N	551.769	3.294	0	40	KGAB	biogenic,in-vitro
COc1cc(OC)cc([C@@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	13029148	WHMDQVICVMLQFU-DFBJGRDBSA-N	509.607	3.112	0	40	KGAB	
O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	14138454	LHRQMIPRLCARIB-UHFFFAOYSA-N	521.551	3.311	0	40	KGAB	
CCOc1ccc2nc(SCC(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)[nH]c2c1	23080001	MJOMUBQLEBKIFW-UHFFFAOYSA-N	522.631	3.223	0	40	KGAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1c(Cl)cccc1C(F)(F)F	38152798	HXGZQYVBZUMUDK-UHFFFAOYSA-N	524.876	3.314	0	40	KGAB	
COc1ccc(NC(=O)[C@@H](CCSC)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC	101343286	TXDFWCMJEIJTSM-JOCHJYFZSA-N	549.715	3.290	0	40	KGAB	
CCCCCn1c(COc2ccc(C)cc2)nnc1S[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	103063793	IDHMNZSPRJRTPO-ZZMHRXRUSA-N	620.725	3.104	0	40	KGAB	
CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)n2C)cc1	197764197	ZNPJKFAVQNGKKW-HNNXBMFYSA-N	556.714	3.231	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NC)S(C)(=O)=O	222699393	CPENUACZFBIPTA-HNNXBMFYSA-N	500.448	3.485	0	40	KGAB	
Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2	222794089	MGBRGJJXEXSUOQ-UHFFFAOYSA-N	606.122	3.438	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222810321	HBNYKGQRFODIDS-QGZVFWFLSA-N	527.062	3.424	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222903741	YQLUSSURAFSYFK-OAHLLOKOSA-N	530.872	3.422	0	40	KGAB	
O=C(NCCc1ccccc1)[C@H]1CN(C(=O)c2cnc3sc4c(n3c2=O)CCCC4)c2ccccc2O1	223041611	XKOPJFXSNXNXLS-HSZRJFAPSA-N	514.607	3.402	0	40	KGAB	
COCCCNC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC	223120871	LBIJMUJBJGJGLW-UHFFFAOYSA-N	517.648	3.207	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223125143	CLYAOWXLRNBNKG-SFHVURJKSA-N	530.872	3.422	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223342148	FGVOQSXUZZQXJO-QHCPKHFHSA-N	540.041	3.261	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224240148	OTTMQAYZYSFYLX-OAQYLSRUSA-N	524.481	3.467	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224389069	YITBWIHBBLGWJA-HSZRJFAPSA-N	507.628	3.324	0	40	KGAB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	224393587	AHRKGGHYIOBWJA-HSZRJFAPSA-N	558.122	3.254	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224662933	OOFJLYMDCNIZMY-IBGZPJMESA-N	515.632	3.048	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225164176	BFDUPQDPHNFSCJ-IRXDYDNUSA-N	506.024	3.207	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	225392785	LZCVKIYDRWHHNM-PMACEKPBSA-N	519.664	3.192	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225467216	CSRCDDAIWBTEIO-QGZVFWFLSA-N	540.480	3.167	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	225549545	SEFCDMUUNYAYAG-INIZCTEOSA-N	530.068	3.075	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225614844	FYUDJPANZMSDCP-VWLOTQADSA-N	561.079	3.478	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260887951	CSGVIPRFDKIAET-XXBNENTESA-N	549.665	3.475	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCO2	260933517	HZRYQAQDPKGIQF-LJQANCHMSA-N	517.648	3.212	0	40	KGAB	
COc1c(Br)cc(Br)cc1CC1(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C(=O)N(C)C(=S)N(C)C1=O	263585981	ONYLZMQSTCQFRI-DOTOQJQBSA-N	652.409	3.245	0	40	KGAB	biogenic
COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(F)cc3)c(I)c2)C1=O	408548665	KUMLYUYLDAJSBN-CXUHLZMHSA-N	510.259	3.075	0	40	KGAB	
Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(C(=O)OCC(C)C)cc4)cc3C2=O)s1	408685842	LXIARUPGWSGCLM-UHFFFAOYSA-N	522.539	3.255	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C(=O)O)ccc3C)c(=O)n2[C@H]1c1ccc(Cl)cc1	408865617	DHFBGAKMHQNNNY-JCAJYURWSA-N	511.987	3.480	0	40	KGAB	
CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(C(=O)OCC)cc3)c(=O)n21	409019830	XRPGNRMMDJPKLS-NQCZSQBNSA-N	594.686	3.399	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@@H]3C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409040878	YYCLTGUCUUGVJC-KCNAVOCSSA-N	669.181	3.263	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1oc(C)cc(=O)c1O)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	604405998	WPBKMWSCHJUZTK-MKAYZGKUSA-N	605.688	3.229	0	40	KGAB	biogenic
COC(C)(C)[C@H](CC[C@]1(C)[C@H](O)[C@H](O)C[C@]2(C)/C(=C3\CC[C@@H]4O[C@H](C(C)(C)O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@@H]5NC(C)=O)CC[C@]4(C)C3)CC[C@@H]21)OC(C)=O	1772591682	LDFQAHKOQAMTNF-UHQKZXQMSA-N	767.998	3.445	0	40	KGAB	
COC(=O)CN1C(=S)N(c2ccc(OC)c(Cl)c2)[C@H](n2oc(=O)n(-c3ccc(OC)c(Cl)c3)c2=O)C1(C)C	1271869	ZKMMIOFPTDZVPH-HXUWFJFHSA-N	583.450	3.474	0	40	KGAB	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)Cc4ccc(Cl)cc4)CC3)cc21	2316316	YVZDPMOQPJVICD-UHFFFAOYSA-N	531.009	3.278	0	40	KGAB	
CCOC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O	5014868	NAXWXHXWQPYTQE-DHIUTWEWSA-N	523.586	3.062	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc2c(c1)OCCO2)OCCO3	6445978	WPGIWGUBALTCHL-UHFFFAOYSA-N	564.572	3.190	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(O)c2)cc1	6601402	RNRVIYSTDWWZCW-QFIPXVFZSA-N	525.631	3.479	0	40	KGAB	
CC[C@@](C)(C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1cccnc1)C(=O)CN1C(=O)C(=O)c2ccccc21	8694377	MYGGPLWUCZDUCA-HKBQPEDESA-N	555.635	3.284	0	40	KGAB	
Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)c2snc(C(N)=O)c2N)cc1	12476954	XEBCGHMDIRFXRL-NRFANRHFSA-N	523.615	3.160	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4F)CC3)cc2c1	19940322	ZTRWHLFRIPKEEZ-HFZDXXHNSA-N	517.609	3.361	0	40	KGAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccs5)sc4n3)CC2)c1	41077427	URCRSFZPQXTLHR-UHFFFAOYSA-N	501.659	3.003	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1	59837454	GUYMAMAMLZFVAL-UHFFFAOYSA-N	580.526	3.207	0	40	KGAB	
CCOC(=O)C1=c2s/c(=C\c3cccc(Br)c3)c(=O)n2C(N)=C(C(=O)OC)[C@@H]1c1cccc(Br)c1	97968851	XNBVKLAFRHMTFO-PNDHZVEESA-N	620.319	3.075	0	40	KGAB	
CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1	97981491	BXCUZGWJPNEHOL-UHFFFAOYSA-N	547.655	3.447	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1CCOCC1	103011863	ONVQSIQKXTYFEQ-QFIPXVFZSA-N	564.664	3.320	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222372360	GTQGXEIBFYIXCI-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222965151	LUCUDZCKYXEMQW-AWEZNQCLSA-N	526.442	3.470	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222966375	ZEIHJVZNOXYIRU-HXUWFJFHSA-N	555.628	3.346	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222978617	HTQKJEKXQLRZPS-HXUWFJFHSA-N	517.648	3.295	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223175490	LVRIQHVJCBLWSE-ZWKOTPCHSA-N	582.517	3.318	0	40	KGAB	
CC[C@@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223701460	RWKRSNBTCYMCAT-LBPRGKRZSA-N	513.450	3.293	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223705032	OFGKLJYRVXKNHE-HSZRJFAPSA-N	545.702	3.379	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223851039	GRNLJCABHCNQKY-GOSISDBHSA-N	550.077	3.353	0	40	KGAB	
CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	224292899	XGYIRXMMTYIDIG-UHFFFAOYSA-N	557.694	3.246	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224922288	BMYJXKSUUNVYMC-QHCPKHFHSA-N	533.691	3.358	0	40	KGAB	
CS(=O)(=O)N[C@@H](CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21)c1ccc(Cl)cc1	225948760	VTWZNPHQZZAWDV-URXFXBBRSA-N	528.030	3.431	0	40	KGAB	
CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@H]([C@H]21)[C@H]1C(=O)N(CC(=O)Nc2ccc(Cl)cc2)C(=O)[C@H]31	247816990	DKFGAYHDYXEGOX-MCKIZEOXSA-N	504.033	3.348	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)C2CCCCC2)cc1	260742987	NIASALNUDIPNFF-XMMPIXPASA-N	516.616	3.376	0	40	KGAB	
CCOc1ccccc1NC(=O)COC(=O)CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	408690434	VIRRGNCIBBATLZ-XQOSCOKLSA-N	510.546	3.459	0	40	KGAB	
Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(I)c(O)c(I)c3)C2=O)cc1	409023305	XNWSEEPUIYYGMP-OVCLIPMQSA-N	603.154	3.441	0	40	KGAB	
COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(CC(=O)N5CCOCC5)c5ccccc45)c(=O)n32)c1	409165827	AKUBTSDYCGNRGU-AJAYTNACSA-N	644.750	3.018	0	40	KGAB	
COc1ccccc1NC(=O)COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1	409201901	QYSGFUFZLALFNL-UHFFFAOYSA-N	500.573	3.251	0	40	KGAB	
CO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)c2c(Cl)cccc2Cl)CCCCOC[C@@H](O)[C@H]1O	643551594	YCAOGFDXIOZPLS-QMBPOEKNSA-N	533.493	3.246	0	40	KGAB	
COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(C)(=O)=O	1560405444	YTBODSVQSOILIJ-UHFFFAOYSA-N	505.637	3.021	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	669436	MCGPKRZPCCBIJL-GJFKPFFXSA-N	536.606	3.131	0	40	KGAB	
C[C@@H](OC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	3450427	BSSIQKWNSJXQHV-OAHLLOKOSA-N	531.587	3.388	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)cc3Br)c(=O)n2[C@@H]1c1ccc(OC)cc1	8424808	YCQSLIUBEUQTGM-JGZDWKDESA-N	559.438	3.284	0	40	KGAB	
CC(=O)O[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1cnc2c1c(=O)n(C)c(=O)n2C	8615517	ZEAWAHCVSATNNH-AREMUKBSSA-N	538.604	3.374	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CCN(c4cccc(C)c4C)CC3)cc2c1	19972920	FXJXEQWLKDXLNG-AREMUKBSSA-N	501.635	3.252	0	40	KGAB	
O=C(c1ccc(C(=O)N2N=C(C3CC3)C[C@@]2(O)C(F)(F)F)cc1)N1N=C(C2CC2)C[C@]1(O)C(F)(F)F	20038203	RJJREVKINGCODG-BGYRXZFFSA-N	518.414	3.412	0	40	KGAB	
CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	33763193	QVEJICPOQNMZFZ-GOSISDBHSA-N	520.011	3.163	0	40	KGAB	
COc1cc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc(Cl)c1OC	38145886	PRICAQRXQNTVFB-SOFGYWHQSA-N	537.034	3.064	0	40	KGAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)NCc2ccccc2F)C(C)C)CC1	70686521	JFVUJPXYNVXDRV-GOTSBHOMSA-N	566.740	3.468	0	40	KGAB	biogenic
Cc1ccc(N/C=C2/C(=O)N(c3nccs3)C(=O)c3ccccc32)cc1S(=O)(=O)N1CCOCC1	102931492	MPMWTCFBVSSYGT-HMMYKYKNSA-N	510.597	3.112	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	140084518	WPXAGBJFJCMIDK-SANMLTNESA-N	571.677	3.383	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	222800248	CLUMRIGWVMXFHJ-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223816417	TWZIJVGOVIHURS-QFIPXVFZSA-N	517.623	3.474	0	40	KGAB	
COc1cccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)n2)c1	224718309	XZPSYIJNEPQILP-UHFFFAOYSA-N	520.980	3.323	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1C	226053502	CHZWICZHWIOVDY-UHFFFAOYSA-N	559.710	3.434	0	40	KGAB	
CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C1CCN(C(C)=O)CC1)CC2=O	253402749	OQBVNMHTDMEPJM-RWKVZWLJSA-N	524.706	3.171	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260874355	LSJRDCDUQBMDSK-QGZVFWFLSA-N	552.491	3.360	0	40	KGAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1ccccc1C(F)(F)F	408664481	ZRZNCCFNDMEKLL-ZDUSSCGKSA-N	528.281	3.143	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)c1	409367352	ULLYAFPNMFRUJS-UHFFFAOYSA-N	522.067	3.415	0	40	KGAB	
CCOC(=O)[C@@H](C)Oc1c(I)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC	409402598	XFHVKFZDAKNAKU-OMJMQIJPSA-N	612.373	3.493	0	40	KGAB	
CCCc1cnc(Nc2cc(C)nc(C3CCN(C(=O)[C@@H]4[C@@H]5C(=O)N(C)C[C@@]56C=C[C@H]4O6)CC3)n2)s1	585263444	JYIIVTZVIGDEQK-KEUCDPMHSA-N	508.648	3.055	0	40	KGAB	
C[C@@H]1COc2ccccc2C(=O)NCCCCC2(CCN(Cc3ccccc3OCCN3CCOCC3)CC2)C(=O)N1	643562355	QMBRFHLRKHWWSL-AREMUKBSSA-N	578.754	3.477	0	40	KGAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(Cl)c(C)c2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643578672	FJWUYXGAHFLTMU-NSOVKSMOSA-N	621.134	3.301	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)cc1	888754	NNZQTRCWQVOCRV-NEKDWFFYSA-N	588.621	3.091	0	40	KGAB	
CC[C@@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccccc3OC)C(=O)N12	2968515	NCJHRQWPIYJBIT-UZLBHIALSA-N	507.616	3.008	0	40	KGAB	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	4543915	BYGKUWPLEGHFKX-STROYTFGSA-N	530.577	3.211	0	40	KGAB	
CCOC(=O)CNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc2ccccc12	6547021	VTBLNBBWLKFUEC-QHCPKHFHSA-N	549.584	3.184	0	40	KGAB	
COC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	10296119	QKWRTBSBELUQSW-UHFFFAOYSA-N	502.520	3.464	0	40	KGAB	
CCOc1ccc(C(=O)COC(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)C(C)C)cc1	12529101	YMEKEANAIDOMJS-DEOSSOPVSA-N	518.632	3.296	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	13685072	VIIFNGWERJXDNK-IBGZPJMESA-N	506.024	3.288	0	40	KGAB	
COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c(OC)c1OC	19934108	YSFAVUXYDDTFPJ-UHFFFAOYSA-N	515.003	3.363	0	40	KGAB	
Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)cc12	19940905	PSFUAPCAKFHRSN-GJZUVCINSA-N	517.609	3.361	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccc(OC)cc4)CC3)cc2c1	22866546	OWHAYWVVWLONQH-LBNVMWSVSA-N	543.672	3.172	0	40	KGAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	59651812	VSGAZYWTRSVULT-UHFFFAOYSA-N	550.058	3.195	0	40	KGAB	
CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(O)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c(C)n1	97945505	TZIXNOWXLXWKTG-AQIZGWBQSA-N	529.622	3.113	0	40	KGAB	
CCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)C[C@H](NC(N)=O)c3ccccc3C)C2=O)cc1OC	98005570	WGNCCVOXGKKGTE-KWJZBXMYSA-N	526.615	3.355	0	40	KGAB	
O=C(CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1	100380776	JPFOXTLDVSGFCM-QFIPXVFZSA-N	535.688	3.060	0	40	KGAB	
CCOC(=O)Cn1/c(=N/C(=O)c2ccc(Oc3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21	100877655	IBFGKFHOSJZTMS-LCUIJRPUSA-N	511.581	3.447	0	40	KGAB	
O=C(O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2ccccc2O)c2sc(=O)[nH]c2S[C@H]31	101174938	IHJNDCVVDVBQQE-RWDRXCSRSA-N	514.625	3.260	0	40	KGAB	
CCOc1ccc(N2C[C@H](C(=O)NCCN3C(=O)S/C(=C/c4ccc(OC)c(OC)c4)C3=O)CC2=O)cc1	103025515	NDHSJFXRLLFLGU-UEIZDATPSA-N	539.610	3.308	0	40	KGAB	
COc1cc(CCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)cc(OC)c1OC	103048462	SCZWREFQEPYYGG-UHFFFAOYSA-N	547.674	3.295	0	40	KGAB	
CC1(C)[C@@H]2CC=C(COC[C@@H](O)CN3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)[C@@H]1C2	108922067	HZFSWAOXKKNJDB-CBQOVEMMSA-N	502.599	3.382	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223439482	HFQOQSPCVHDOOT-QCENPCRXSA-N	625.719	3.291	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223532448	WDCHQYOLLJXYQQ-NRFANRHFSA-N	503.665	3.146	0	40	KGAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224011789	JQSWACGKKCDFGZ-NXCFDTQHSA-N	501.627	3.494	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224127949	PNZCTGQUMOOVEH-FQEVSTJZSA-N	501.649	3.153	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccc(I)cc1	224817943	DRESHUYBEWARLR-UHFFFAOYSA-N	541.455	3.360	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	225026319	XZSHYCWFRKZNOG-SFTDATJTSA-N	503.665	3.492	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225402445	YANXDPSUUUGOFE-WOJBJXKFSA-N	547.674	3.302	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	225416891	YQBMHSUNFBZUJB-IBGZPJMESA-N	513.591	3.193	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225479356	XLZHUZVPFZDUND-CQSZACIVSA-N	516.845	3.032	0	40	KGAB	
Cc1nc(CC(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)cs1	257250058	JKVNEQDIESBMBJ-UHFFFAOYSA-N	505.084	3.499	0	40	KGAB	
CCn1cc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)c(C)n1	257327126	XABKDGFDJUVUIL-CVDCTZTESA-N	532.483	3.048	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)N(C)C)c1	260792188	NLJPZUGBHGYQIX-HXUWFJFHSA-N	520.671	3.387	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	260907861	XFBFSHYQSKXGQP-QGZVFWFLSA-N	570.506	3.174	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	261022643	WEORNKLJDDIMHT-YKSBVNFPSA-N	503.665	3.492	0	40	KGAB	
COC(=O)c1cc(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc(C(=O)OC)c1	408583284	GVIGLWQVKCYSKX-UHFFFAOYSA-N	502.589	3.442	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)S(C)(=O)=O	408618014	IQTZABVWEDKEAK-UHFFFAOYSA-N	502.980	3.078	0	40	KGAB	
CCOC(=O)Cn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408923185	OZLIXDDDQOVMTO-LKWZWFHSSA-N	559.644	3.325	0	40	KGAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)cc1	409354833	AGYIAPLUOAXJOJ-UHFFFAOYSA-N	522.400	3.315	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(I)cc3)C2)cc1	409375310	IWNSZGLQZDEVFN-AWEZNQCLSA-N	500.358	3.339	0	40	KGAB	
O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1ccc(I)cc1	409393921	ZEQIAXJQPYPVRA-UHFFFAOYSA-N	548.410	3.209	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)c(OC)c1	409408253	JTNZFCUSJUMXJQ-QGZVFWFLSA-N	533.628	3.298	0	40	KGAB	
Cc1cccnc1C(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3	2037884918	IJGIGTZEVCQBNI-UODIDJSMSA-N	530.669	3.211	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COn2nnc3ccc(S(=O)(=O)N(C)C)cc32)sc(C)c1-c1ccc(C)cc1	2646279	NBTNFCNMGVAAQH-UHFFFAOYSA-N	557.654	3.271	0	40	KGAB	
CCOC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3CC(=O)Nc2cccc(OC)c2)C1	2687432	ZDUQQQNBUIZDLS-UHFFFAOYSA-N	534.594	3.376	0	40	KGAB	
COc1cc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc(S(=O)(=O)N2CCc3ccccc32)c1OC	3296790	SQPLRABAHWGFBN-JXMROGBWSA-N	578.599	3.225	0	40	KGAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(O)cc2)c1	6134538	FYHSEWOEWJXXRP-NRFANRHFSA-N	511.604	3.089	0	40	KGAB	
COc1ccc([C@H](C(=O)NCc2ccc(F)cc2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1	6156992	QKLHIECHHVQKFZ-HSZRJFAPSA-N	548.600	3.067	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@H]1c1cccs1	8424426	NHNLKIBFKVAJTF-BXBHGGAKSA-N	535.441	3.337	0	40	KGAB	
O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	12695153	SONBMQWDVCLKFV-UHFFFAOYSA-N	518.595	3.334	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1	13527860	AFGHLLGXMLMOQN-UHFFFAOYSA-N	521.617	3.050	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CCN(c4cccc(C)c4C)CC3)cc2c1	19973315	MWDCSGHTZUSPAA-AREMUKBSSA-N	517.634	3.088	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)cc2c1	20080022	CYLDPZHMXJPYPN-WNCULLNHSA-N	529.645	3.231	0	40	KGAB	
CCCN1C(=O)N(CCC)C(=O)C2(Cc3ccccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O	20566946	ZFIJMFCEFYASRX-RUZDIDTESA-N	518.614	3.259	0	40	KGAB	
CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3C1(C)[C@@H]1C(=O)N(c3ccccc3F)C(=O)[C@H]21	29747541	JMKJJSVJKJMKSY-CMFUILSCSA-N	534.515	3.406	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)N[C@@H](C(=O)O)C(C)C	35807007	JYLPFANNGTZEQO-HPUZDQILSA-N	530.625	3.394	0	40	KGAB	biogenic
Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2	70700380	JSNHQROVSNMCLC-VXVLLVOOSA-N	545.979	3.246	0	40	KGAB	biogenic
COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(CCCO)cc4[C@H]3CO)cc2OC)ccc1O	85877561	DGPBJIHDSVVJQC-QYHPOFIQSA-N	586.634	3.034	0	40	KGAB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	97944507	KQBZBOOFJFXKJC-YVVITCHPSA-N	567.664	3.407	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2)C(=O)CNC(=O)c2ccco2)cc1OC	100412994	MUTYFKUKVKGIQD-FIPFOOKPSA-N	549.624	3.134	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2cccs2)C(=O)CNC(=O)c2ccco2)cc1OC	100413024	SUFMIWHZDISLBN-KBMIEXCESA-N	541.626	3.153	0	40	KGAB	
O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O)NCc1ccc2c(c1)OCO2	101329628	SQXJQYBWTFMYEE-UHFFFAOYSA-N	560.651	3.385	0	40	KGAB	
CCOc1cc(C(=O)NC(=S)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc(OCC)c1OCC	102929535	DHKQHQFJAFFHDT-UHFFFAOYSA-N	534.660	3.480	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223013068	BQPBAWXUSGNPDN-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223441182	ZUJCVUVPCYXVON-GOSISDBHSA-N	540.082	3.457	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224699956	PDCKLLGNQVJENG-KRWDZBQOSA-N	550.475	3.316	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224860737	WTLDZIZXRVDPKV-MRXNPFEDSA-N	514.019	3.197	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225033333	PVBPLXBNBKMEPP-WOJBJXKFSA-N	501.649	3.296	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225112462	DOAAWLSXFXZTHL-WOJBJXKFSA-N	501.649	3.296	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225231181	KREQYRVRNMAVIZ-RBUKOAKNSA-N	535.638	3.433	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225341503	MYDOLKXCTXFCAH-VWLOTQADSA-N	573.712	3.489	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225366089	KMELNZRBCDISDI-DLBZAZTESA-N	511.591	3.071	0	40	KGAB	
COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@H](C)C(=O)NC(C)C)c1	260777317	ZCFVNRFEWVEOKQ-HXUWFJFHSA-N	511.644	3.411	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	260858186	LOFHLMLLOQZKIE-OAQYLSRUSA-N	599.706	3.470	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408907017	KZDPHSHCVMZCRL-QFVBLGFASA-N	508.596	3.214	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccccc1OC	409102894	UNIWFMXLAYFTEQ-XOYGFPHKSA-N	512.031	3.471	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409117780	PEPRZXWCKJCGLF-AYWGPLOBSA-N	567.067	3.097	0	40	KGAB	
CCCCCC[C@@H]1C(=O)OC[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@H](C)[C@@H]1OC(=O)CC(C)C	584577539	RSVRVFJQIVFLJG-OEEWACLQSA-N	534.606	3.092	0	40	KGAB	
O=C(NS(=O)(=O)c1ccc(Cl)cc1)[C@@H]1OCC(=O)N(Cc2ccc(F)cc2)[C@@H]1c1ccccc1	585266225	YLKRDMYKCPGEHA-DHIUTWEWSA-N	502.951	3.453	0	40	KGAB	
O=C(COc1ccc(Cl)cc1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643580911	YPMQCBYAJHJMLO-IZZNHLLZSA-N	560.091	3.064	0	40	KGAB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc3ncccc3c2)c1	6136483	HFTLQOZLALJSMP-CLOONOSVSA-N	590.662	3.073	0	40	KGAB	
O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)O)ccc1-2	8398655	FMYVNHQMJBRRJL-FQLXRVMXSA-N	620.705	3.206	0	40	KGAB	
Cc1ccccc1CCN(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1ccc(O)cc1	12474277	IXSGZXONYHWKAY-HSZRJFAPSA-N	521.643	3.323	0	40	KGAB	
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nc(C)c(Cl)c4C)cc3)CC2)cc1	13145457	CHTKCGIAUZIQOG-UHFFFAOYSA-N	501.008	3.492	0	40	KGAB	
O=C(COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)Nc1ncc(Cl)cc1Cl	13525307	AENQBAMJKHXHMM-UHFFFAOYSA-N	500.282	3.258	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c(C)c1	13667830	DUGDEWRQBMERRE-UHFFFAOYSA-N	516.357	3.181	0	40	KGAB	
CCOC(=O)C1=C(COC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)NC(=O)N[C@@H]1c1ccco1	24002413	MACDFCJVXHPUAL-OYHNWAKOSA-N	512.519	3.452	0	40	KGAB	
Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)S(C)(=O)=O	30873243	ONPNTPGELUFNTC-UHFFFAOYSA-N	509.009	3.249	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3Cl)cc2)n1	38753665	ANKNQSJRAQBXEH-UHFFFAOYSA-N	509.997	3.171	0	40	KGAB	
NS(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1	59837642	CXOQDCJECLTLJN-UHFFFAOYSA-N	542.466	3.148	0	40	KGAB	
C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)c1ccccc1	59851745	QLCJJHOXSBDNRA-NRFANRHFSA-N	557.694	3.206	0	40	KGAB	
O=C(Nc1cccc2c1OCCOCCOCCOCCO2)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O	97983536	FXMLXWDJTOTEOZ-UHFFFAOYSA-N	553.589	3.137	0	40	KGAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)N(CCN3CCOCC3)C2=S)cc1	97995479	QNAWKDMESFYORO-JOCHJYFZSA-N	545.061	3.180	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(F)c(Cl)c1	100294153	QZRBPTVZSVRKAP-AOSSJETFSA-N	552.024	3.376	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	100870362	AGJCGPSSIDEYTI-UBXANZILSA-N	560.413	3.412	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2	101911859	OKKRQDMMOSHXRI-MTPGRUBUSA-N	514.011	3.457	0	40	KGAB	
Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)cc1	139079084	VDKJAAGRRLIEBJ-QGZVFWFLSA-N	502.365	3.050	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1	216436658	FVGFIYVWAKVYCX-JOCHJYFZSA-N	521.705	3.330	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222804045	POSCLHKUENKNRP-FQEVSTJZSA-N	615.705	3.088	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223395477	ZMKHAFQZSNDVSU-VWLOTQADSA-N	569.680	3.461	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223612602	NAQOSFKGGSOEQP-JOCHJYFZSA-N	525.618	3.462	0	40	KGAB	
CCOc1ccc(N(CC(=O)NCCOc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223776958	KSGZVONDPVBZHU-UHFFFAOYSA-N	514.600	3.493	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223871067	XMHAZWRDTWBJGT-AWEZNQCLSA-N	512.415	3.081	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223961912	YRSOZCJJXVRDOZ-QFIPXVFZSA-N	507.628	3.324	0	40	KGAB	
COCCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1	224094812	VZBNSHUQZIXPAF-UHFFFAOYSA-N	509.997	3.011	0	40	KGAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224359338	RAXSWGIMCYUBEK-UHFFFAOYSA-N	557.694	3.252	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	224397089	ADFZHSPLVUSSEG-UHFFFAOYSA-N	628.611	3.361	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225657558	IHDCKVGCQGSCMK-PGRDOPGGSA-N	535.638	3.433	0	40	KGAB	
C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)C[C@H]6C(C)(C)[C@@H](O[C@H]7OC[C@@H](O)[C@@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@H]2C(C)(C)O	252694565	MKQCLTNEQAMHGK-PCHCMNCHSA-N	620.824	3.121	0	40	KGAB	biogenic
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O	260707628	QAGHANDXSFHKIC-JOCHJYFZSA-N	519.664	3.192	0	40	KGAB	
O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccccc1N1CCOCC1	408543871	SFLJGRXUCKNZEQ-UHFFFAOYSA-N	529.066	3.320	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409156499	SORJVFUJAINRAI-PTEVRWOPSA-N	627.719	3.198	0	40	KGAB	
CC1CCC(N2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(-c5ccncc5)ccc4C(=O)N3)CC[C@@H]2O)CC1	514287612	QRPHYEPFGXITNR-DRIQLEALSA-N	562.711	3.307	0	40	KGAB	
O=C(CN1CCN(CCO)CC1)N1CCC(c2cccc(Nc3ncc(-c4ccccc4)s3)n2)CC1	585263358	WTBCIPNSHSOJSZ-UHFFFAOYSA-N	506.676	3.265	0	40	KGAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2nnn(-c3cccc(OC)c3)c2C)Cc2ccccc21	643555046	RIMICVDNVHTLCL-UHFFFAOYSA-N	534.661	3.320	0	40	KGAB	
O=C(O)C[C@@H](C(=O)O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O	938097	CSKXSRRCLDAWIA-REOHCLBHSA-N	578.789	3.261	0	40	KGAB	
CC(C)(C(=O)Nc1ccc(N2CCOCC2)cc1)N(C(=O)CN1C[C@H](c2ccccc2)NC1=S)C1CC1	8695880	KJCAXAGGGYCHNM-XMMPIXPASA-N	521.687	3.163	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O[C@H](C(=O)c2ccc(Cl)cc2)c2ccccc2)cc1	10042664	PCGZEHVIDPCZQS-VWLOTQADSA-N	514.987	3.210	0	40	KGAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)c1	20043028	RHXRBWZDZXKHCP-QHCPKHFHSA-N	515.613	3.270	0	40	KGAB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21	25396498	FPXGHMQRRWDCIN-UHFFFAOYSA-N	508.552	3.473	0	40	KGAB	
CCCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)nc2cc(S(N)(=O)=O)ccc21	103088223	TZXOPBAHCBYBSQ-UHFFFAOYSA-N	553.732	3.245	0	40	KGAB	
O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1C=C[C@@H]2[C@@H]2[C@@H]1[C@@H]1[C@@H]2[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C21OCCO1	103734797	OOHHOVIUZMIVBG-WCGSRYBJSA-N	541.218	3.359	0	40	KGAB	
COCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	150497287	AQACMXOARHNNKZ-UHFFFAOYSA-N	649.129	3.300	0	40	KGAB	
CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1I	214690927	YEDODOVBRYRYFI-NTEUORMPSA-N	628.226	3.190	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Br)cc3)S(C)(=O)=O)cc2)n1	216015688	ITQMAFKXWBBAFU-UHFFFAOYSA-N	568.475	3.061	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222861489	OULMLDDDUKDQOE-RUZDIDTESA-N	635.524	3.452	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222880537	VZMMALCWHZKFNT-JOCHJYFZSA-N	511.591	3.071	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223049908	ZNINFKXPRAOZHM-KRWDZBQOSA-N	524.481	3.331	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223058020	WZEDSAZLEYLNNI-KRWDZBQOSA-N	524.481	3.331	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223161383	QMVKBRSCTNTICX-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223299247	PUCBENOTYYQJFI-HXUWFJFHSA-N	516.447	3.321	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223358276	AHPJWTYVPXFOIJ-IBGZPJMESA-N	544.457	3.432	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223887129	SHWVMZXQKCIUMO-INIZCTEOSA-N	511.566	3.346	0	40	KGAB	
COc1cccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccc(C)cc2)c1	224546192	QHOJFGSSOAGWJH-UHFFFAOYSA-N	523.655	3.348	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	224588586	KLDKXPLKDQWCBV-HSZRJFAPSA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225019383	XDPAYMFKSGYHOI-KRWDZBQOSA-N	540.480	3.167	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225575051	WCYZPEVCGJPTHO-HYBUGGRVSA-N	520.671	3.469	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@H]3COc4ccccc4O3)Oc3ccc(Cl)cc32)cc1	260890419	DCJCPZRCZNBIQK-UUOWRZLLSA-N	530.986	3.261	0	40	KGAB	
CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccco4)cc3)CC2=O)cc1	408637032	FNUJIPBITBBROB-LJQANCHMSA-N	505.479	3.455	0	40	KGAB	
Cc1cc(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)c(C)cc1Br	408681357	JASKPPHCMXUXPL-QPOHIBMRSA-N	503.393	3.379	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@@H]1c1ccccc1OCC	408738928	QEVMBVIRNDKVJS-MJLBXUHQSA-N	564.401	3.395	0	40	KGAB	
CSc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1	409026268	KJZLIXWFNGWQQF-QHCPKHFHSA-N	531.681	3.111	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409044607	OKJRIUSJNBYHMF-TUPCFRFDSA-N	609.701	3.332	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1cccc(Br)c1	409109968	OTDVDKQUIRDGAK-UHFFFAOYSA-N	506.378	3.377	0	40	KGAB	
COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)N5CCCC5)c(OC)c4)c(=O)n32)c1	409170087	SUQKKZUVCWABEX-SFKHYTNKSA-N	605.713	3.205	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409390950	WOMJWJCHTRGEGS-ONQGDUAMSA-N	578.650	3.154	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)NCC(C)(C)c2ccc(F)cc2)NC(=O)c2ccccc2OCCCNC1=O	643567738	UCMHXNKWJLGKBT-DQEYMECFSA-N	568.690	3.228	0	40	KGAB	
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)CSc2ccncc2)c1	643913194	JZMYWXBUUYLEKL-YRMRDQOQSA-N	617.809	3.420	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	630845	OTBAFOGMTSLWRX-XQJRBFNUSA-N	502.951	3.218	0	40	KGAB	
O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1c2c(nc3ccccc13)CCC2	2646234	WAKUBHPUYXWOEQ-UHFFFAOYSA-N	514.003	3.067	0	40	KGAB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc3ncccc3c2)c1	6136485	HFTLQOZLALJSMP-KBMIEXCESA-N	590.662	3.073	0	40	KGAB	
Cc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@@H](C)C(=O)OCC(=O)Nc1ccccc1C)C2=O	6166178	IMMZKYGIQIPHFU-IBGZPJMESA-N	557.559	3.265	0	40	KGAB	
CCOc1ccccc1N1C[C@@H](C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)CC1=O	12539737	DJJCVTHRHNDOSM-SFHVURJKSA-N	501.605	3.260	0	40	KGAB	
O=S(=O)(NC[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1	12637515	RYBXVYDVMTUEGL-DEOSSOPVSA-N	520.076	3.366	0	40	KGAB	
Cc1c(NC(=O)[C@@H](C)OC(=O)[C@H](NC(=O)OCc2ccccc2)C(C)C)c(=O)n(-c2ccccc2)n1C	12949401	AUBIIPSJWKYQFT-DENIHFKCSA-N	508.575	3.306	0	40	KGAB	
COc1cc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3cccc(Cl)c3)CC2)cc(OC)c1	13085530	BHHMTDPJROBEIB-HSZRJFAPSA-N	502.999	3.217	0	40	KGAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	60043182	PHHBWYYIOSOHKW-ZDUSSCGKSA-N	544.442	3.377	0	40	KGAB	
CCOC(=O)c1c(NC(=O)CCS[C@H]2NN[C@H]3Sc4ccccc4N32)sc(C(=O)OC)c1C	96305958	IXEKOBJUZYCPAG-LEWJYISDSA-N	508.647	3.369	0	40	KGAB	
CC(=O)c1ccc(N(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1	100625407	WRGKSHIIQKCRSH-MUUNZHRXSA-N	591.690	3.299	0	40	KGAB	
COc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc(OC)c(N(C)S(=O)(=O)c2ccc(Cl)cc2)c1	102415892	FHMPHQIZUPRHGH-UHFFFAOYSA-N	568.073	3.489	0	40	KGAB	
Cc1cccc(C(C)C)c1NC(=O)COC(=O)CCC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	103054105	ROJKLTIVTNXOBH-UHFFFAOYSA-N	543.665	3.158	0	40	KGAB	
CO[C@@H]1[C@H](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)O[C@H](C)[C@H]1O	118915371	VPUNMTHWNSJUOG-YTJTWTNXSA-N	534.690	3.110	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	222640258	VXUPZHGPKIWEGZ-QFIPXVFZSA-N	535.638	3.085	0	40	KGAB	
C[C@@H](C(=O)NCc1ccncc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222784626	BCWSTAIMZCMCNS-FQEVSTJZSA-N	529.062	3.230	0	40	KGAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223467649	IPJVNOOMJCMCJW-XMMPIXPASA-N	523.655	3.486	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223683177	UHTDVVIYANAQLA-QFIPXVFZSA-N	517.648	3.213	0	40	KGAB	
COc1ccccc1OCCNC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	224003214	IJIWGCQQSOXKAU-UHFFFAOYSA-N	509.628	3.011	0	40	KGAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224076300	FHVIVLQUIYPJGZ-QFIPXVFZSA-N	551.665	3.249	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224434767	AEVCALDQKVBXNQ-SFHVURJKSA-N	554.507	3.413	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224573786	MVYYCIMEZWQBSU-NRFANRHFSA-N	587.480	3.009	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224617111	JBRXDFQGGVAFJX-XMMPIXPASA-N	545.702	3.379	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224646364	DQFRDWXUTFANQJ-KRWDZBQOSA-N	510.454	3.159	0	40	KGAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224754031	QHOLZKCHCQXBPI-HHHXNRCGSA-N	536.698	3.464	0	40	KGAB	
Cc1ccc(S(=O)(=O)c2c(Nc3ccccc3)nn(CC(=O)NCc3ccc4c(c3)OCO4)c2N)cc1	225528820	HGSFZBKZGMHEPF-UHFFFAOYSA-N	519.583	3.395	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225706581	KPHIJYMMKUSGFO-UIFIKXQLSA-N	518.452	3.280	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	260975854	NIIXBQOHFFKURG-RDPSFJRHSA-N	503.665	3.346	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261035280	KAFDHBDZEUTVMA-IRXDYDNUSA-N	568.490	3.276	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)cc1OC	408603124	FJOGSLHAHPKEMX-UHFFFAOYSA-N	525.627	3.389	0	40	KGAB	
CCOC(=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	408686653	NJCOOFDKIWCYPN-DYJHZFTCSA-N	502.523	3.360	0	40	KGAB	
COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)O	408985788	NHORONMRPIDVCO-MZANGIHLSA-N	555.612	3.346	0	40	KGAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Cl)c1OCC(=O)O	409399481	JDIRYYSXSUIDLW-SDQBBNPISA-N	557.737	3.437	0	40	KGAB	
COc1cc(CN2CCOC[C@@](O)(COc3cc(F)cc(F)c3)C2)ccc1OCCn1ccnc1C	585285255	DEVRMXBVBAMWDM-AREMUKBSSA-N	503.546	3.200	0	40	KGAB	
COc1ccccc1OCCN(C)CC(=O)N1CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(=O)c2ccccc2F)C[C@H]1CC(C)C	643586633	DEOIMUKHLNYAOF-FBZMULEYSA-N	661.812	3.078	0	40	KGAB	
COc1ccc(CCNC(=S)N(CCN2CCOCC2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1OC	875525	PKIPLKHYVMPAAV-UHFFFAOYSA-N	538.714	3.414	0	40	KGAB	
Cc1c(NC(=O)COC(=O)C[C@@H]2c3ccccc3CCN2S(=O)(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C	3276149	BLADJOLCIFCYBE-HSZRJFAPSA-N	580.688	3.406	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O	6631985	IKFRHSVOZGBHIG-WIQPIVSASA-N	529.682	3.151	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N=C(N3CCN(C(c4ccccc4)c4ccccc4)CC3)N2)cc1	8758110	XYAIVYYHXYEPRZ-SANMLTNESA-N	539.636	3.454	0	40	KGAB	
O=C1c2ccccc2C(=O)N1CCCCSc1nc2ccccc2c(=O)n1CCCN1CCOCC1	12539113	YQVCKZXNJDSJRQ-UHFFFAOYSA-N	506.628	3.287	0	40	KGAB	
CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@H](C)N[C@]4(C(=O)N(Cc5ccc(F)cc5)c5ccccc54)[C@@H]3C2=O)cc1	15023251	RTUHDZFDZNZGFT-NZFYEUEUSA-N	512.541	3.324	0	40	KGAB	
CC(=O)N[C@H]1[C@@H](Sc2nnc(COc3ccc(Cl)cc3)n2C2CCCC2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	150424802	RFIVAFIZUIRXPQ-QZAJBKBESA-N	639.127	3.374	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222546491	WZCRDWOGPYPBAG-AUSIDOKSSA-N	529.659	3.342	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222611954	WTMCMNCEGYVMPN-NZQKXSOJSA-N	513.660	3.376	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223811071	FSOFZSDHOZRVRU-FQEVSTJZSA-N	513.660	3.440	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223913111	UNNUJBNVGARRBQ-HNNXBMFYSA-N	526.442	3.472	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224658344	VSYAFFPSSZMDNH-QGZVFWFLSA-N	536.050	3.311	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224717116	SASFDJSKIJLYDZ-MRXNPFEDSA-N	528.444	3.296	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225451624	YVOUSDFNQDWYCV-AWEZNQCLSA-N	561.296	3.141	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	225536870	USRUCBDVNGHRLJ-SFHVURJKSA-N	539.651	3.048	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCCO2	225670033	QKJHHDMQWSVWOY-IBGZPJMESA-N	552.093	3.457	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	260930970	LQBGKYMWOPQAKQ-KUHUBIRLSA-N	503.042	3.174	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	260944328	JCUQNZDEMACCRK-ROUUACIJSA-N	510.056	3.447	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2cccc(Cl)c2)cc1	408630608	VRLWQMPLHDDJEU-UHFFFAOYSA-N	514.991	3.373	0	40	KGAB	
NC(=O)C[C@H](C(=O)OCC(=O)c1cccs1)N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21	408665574	TZOWDBYOIXWGTM-YPTCCLTESA-N	583.449	3.311	0	40	KGAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C/c3ccc(O)cc3O)c(=O)n2[C@H]1c1ccc(Cl)cc1	408843082	RGHOVKAQIDCEOB-WBNHJWIASA-N	524.904	3.405	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	408862712	IOUCZUSMPBYOCI-YJADQXIJSA-N	618.506	3.008	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035030	RQFYUXSBJBZUEJ-UQQMVDRBSA-N	605.463	3.104	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1	409035817	QJBYPNHOFCVEAC-AQIZGWBQSA-N	581.094	3.431	0	40	KGAB	
COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4cccc(OC)c4)cc3)C2)cc1	409165186	ULWJUWFXCOGCGH-FQEVSTJZSA-N	503.555	3.391	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)ccc1OCC(N)=O	409198089	WTDKMXFXDOEPAH-ZDLGFXPLSA-N	534.388	3.387	0	40	KGAB	
O=C1CN(C(=O)C2CCOCC2)CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](Cc2ccccc2)N1	643556905	QWSFVNJLZYMOHN-HSZRJFAPSA-N	528.049	3.225	0	40	KGAB	
O=C1C[C@@H](C(=O)NCCOc2ccccc2)NC(=O)c2ccccc2OCCCCCCNC(=O)[C@H](Cc2ccccc2)N1	1615157246	JSXNYXGXPKYFHW-VMPREFPWSA-N	600.716	3.167	0	40	KGAB	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccccc4Br)CC3)cc21	719854	KHDBEWKALZMIDG-UHFFFAOYSA-N	561.433	3.458	0	40	KGAB	
COC(=O)c1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2c(C)cc(C)cc2[nH]c1=O	885187	OBBJULCVTDZWCD-UHFFFAOYSA-N	508.644	3.463	0	40	KGAB	
CC[n+]1cc(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5c[n+](CC)c(N)nc5N)cc4)cc3)cc2)c(N)nc1N	1714229	DZVJHKJMVCYYPR-UHFFFAOYSA-P	590.692	3.259	0	40	KGAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccncc2)cc1	6134805	SZDMPUMTAAQGPI-HSZRJFAPSA-N	514.611	3.486	0	40	KGAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCOC)c1ccc2ncccc2c1	6135420	MIADVTJTAKADRZ-QHCPKHFHSA-N	532.626	3.086	0	40	KGAB	
CCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1	6600898	NGZDWIIAQHCASK-UHFFFAOYSA-N	522.606	3.238	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(I)c3)c(=O)n2[C@@H]1c1ccccc1	8432628	UPVYSQMHZDOTOZ-XYSGSMRZSA-N	516.360	3.013	0	40	KGAB	
COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N23)c1	8608947	GATJYJFJFPZNRN-QFIPXVFZSA-N	601.641	3.469	0	40	KGAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc(C(F)(F)F)cc1	8684405	WYIBUANCMDYKAR-UHFFFAOYSA-N	528.505	3.059	0	40	KGAB	
COc1cc(/C=C\C(=O)NCCn2ncc3c(=O)n(Cc4cccc(Cl)c4)cnc32)cc(OC)c1OC	12071441	BIEJHJWYSQWLKE-FPLPWBNLSA-N	523.977	3.150	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3N(Cc3ccccc3)S(C)(=O)=O)CC2)cc1	13674687	PEUSSALLSMGNNR-UHFFFAOYSA-N	527.668	3.108	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4)CC3)cc2c1	19940366	ALROJXAYMJKPKG-JYFHCDHNSA-N	515.618	3.004	0	40	KGAB	
COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCCN2CCOCC2)cc1	20494147	KLAFBOPVVMJTCK-QFIPXVFZSA-N	517.051	3.402	0	40	KGAB	
CCOc1ccc(C(=O)[C@@H](C[C@H](C(=O)c2ccc(OCC)cc2)N2CCOCC2)N2CCOCC2)cc1	26532540	PTWYCHNXPHPIHB-KAYWLYCHSA-N	510.631	3.341	0	40	KGAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1	59652366	VERVEGOWZOQKEE-UHFFFAOYSA-N	539.513	3.289	0	40	KGAB	
CC(C)C[C@@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@@H]12	70712280	FOVYMHIGTUUOLV-SJOSQULISA-N	534.572	3.465	0	40	KGAB	biogenic
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@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95546207	ZDZOTLJHXYCWBA-BSEPLHNVSA-N	807.890	3.260	0	40	KGAB	investigational
O=C(CCCCn1c(=O)c2ccccc2n(Cc2cc(=O)n3ccccc3n2)c1=O)NCCc1ccc(Cl)cc1	100852590	DQXFZAYDQCYQNZ-UHFFFAOYSA-N	558.038	3.402	0	40	KGAB	
C[C@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)Nc2ccc(Br)cc2F)c1	102434999	FUTRYIZNNHSIJZ-AWEZNQCLSA-N	537.411	3.500	0	40	KGAB	
CCOc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2S(=O)(=O)c2ccc(CNC(C)=O)cc2)cc1	102974711	WCLUSGCQZMNOJQ-VWLOTQADSA-N	536.610	3.266	0	40	KGAB	
COC(=O)c1cc([C@](O)(C(=O)OC)C(F)(F)F)c(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)s1	105606065	VDTOCKWNBAHEGH-HAVVNOLSSA-N	534.578	3.487	0	40	KGAB	
C[C@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222701413	GALIRJGDKONUEB-JOCHJYFZSA-N	586.110	3.473	0	40	KGAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222771922	IXBFFZGIFHCFIT-VWLOTQADSA-N	551.640	3.383	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	222797741	PFYKOYGJZZSQEX-KRWDZBQOSA-N	540.082	3.455	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222900187	ZLAGZEJCCDLGDN-HXUWFJFHSA-N	527.618	3.235	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223100607	AZBQQAYAGPHWIR-AREMUKBSSA-N	523.655	3.237	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223131398	YGDKLYHEHOFDIN-IBGZPJMESA-N	504.411	3.452	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223173833	NUJVBXDFPSZBSQ-GOSISDBHSA-N	538.066	3.211	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223705263	WAOOFXXNMDCNCY-QHCPKHFHSA-N	520.671	3.203	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224004489	PAMQSKLAKQQWPO-DEOSSOPVSA-N	519.664	3.194	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224333412	OLGCQYKFTUHJTK-OAHLLOKOSA-N	526.442	3.327	0	40	KGAB	
Cc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	224715104	IOUDTCNJXZVJKB-SFHVURJKSA-N	524.481	3.465	0	40	KGAB	
CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N3CCOCC3)cc1)O2	260890572	PQNVALNBCOYGPD-GDLZYMKVSA-N	643.784	3.157	0	40	KGAB	
COC(=O)c1cc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)cc(C(=O)OC)c1	408627872	QPVRNOHNKSJGAC-UHFFFAOYSA-N	542.566	3.354	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(OCC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408915177	YLBKXJRJUVCAJQ-RJFKIUDMSA-N	596.658	3.068	0	40	KGAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n21	408955251	QGXJFBFAOXZNBR-IZBTWGKQSA-N	611.518	3.148	0	40	KGAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C1=O	409229420	OSVPUNKWXGZYIW-KGENOOAVSA-N	518.501	3.383	0	40	KGAB	
COc1cc(C(=O)O[C@H](C(=O)Nc2ccccc2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O	409377754	JQWKCZKUPFHDFA-IZZNHLLZSA-N	609.540	3.029	0	40	KGAB	
CNC(=O)C12CCCCN(C(=O)c3n[nH]c4ccccc34)CCOc3ccccc3C(=O)N(CC1)CC2	643574543	ZNBVZYNYHABOQM-UHFFFAOYSA-N	503.603	3.236	0	40	KGAB	
Nc1c(C(=O)c2ccc3c(c2)NC(=O)CO3)sc2c1c(=O)[nH]c(=O)n2-c1ccc(Cl)cc1Cl	2659303	KSMJFGPOANPBSQ-UHFFFAOYSA-N	503.323	3.191	0	40	KGAB	
O=C(c1ccc(F)cc1)N1CCCC[C@H](N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)C1=O	12633901	VDEHIVKZMGHPNI-KRWDZBQOSA-N	500.017	3.068	0	40	KGAB	
Cc1ccc([C@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1	12701995	BMXRQVQXKOUTFP-RCZVLFRGSA-N	506.607	3.358	0	40	KGAB	
COc1ccccc1N(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)S(=O)(=O)c1cccs1	14359677	GEZDSLORTXKAFR-UHFFFAOYSA-N	523.658	3.149	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)C2)cc1Cl	59838842	RQRGYLVWSXKZDB-FQEVSTJZSA-N	570.133	3.240	0	40	KGAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccccc2)cc1	59923387	XVHCVFBOFDPXAR-UHFFFAOYSA-N	537.623	3.420	0	40	KGAB	
COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2F)cc1	100377987	JQTUDIRLVBKSRB-DWACAAAGSA-N	595.649	3.044	0	40	KGAB	
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(N(C)C)cc5)[C@H]34)[C@@H]2C1=O	101175011	DOHQHOWTYQATKV-LBFMRGRLSA-N	527.668	3.085	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222583402	ZKCPDHARKNSGQO-NFBKMPQASA-N	533.691	3.234	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	222748491	VKLBCQSLBMVZNQ-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)ccc2C)c1	224219179	GKFVQNVVXNBELP-UHFFFAOYSA-N	531.656	3.163	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224568937	YOIQSLRPXPNPHV-QHCPKHFHSA-N	533.691	3.358	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225144013	FYPXWRDNXWWRHB-QFIPXVFZSA-N	519.664	3.112	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225152708	VGQFUSJIMDERMY-IAGOWNOFSA-N	524.039	3.167	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	225394915	UKNNPVGUWUDJOA-PZJWPPBQSA-N	503.665	3.410	0	40	KGAB	
Cc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225532767	KUXVMKQTSNZFIV-NRFANRHFSA-N	531.675	3.254	0	40	KGAB	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1c(sc(=O)n1-c1ccccc1)[C@H]2c1ccccc1	245238474	QCZWUQBVWMEHDX-ZZFPVUGMSA-N	518.616	3.457	0	40	KGAB	
Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4CN(Cc5ccc(OC(F)(F)F)cc5)CCN4C3=O)O2)cn1	253405148	RWLXCQIBXJTRBK-QCVYLVASSA-N	643.663	3.120	0	40	KGAB	
C[C@@H](C(=O)Nc1ccccc1C(=O)NCc1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704681	RJHZZULHRNJJJT-SFHVURJKSA-N	509.584	3.181	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408764956	AQQSLVGIPBZEOZ-HSELDNCXSA-N	589.464	3.292	0	40	KGAB	
Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)c1	409272891	HWODZLOMWGPDLO-HYARGMPZSA-N	509.584	3.216	0	40	KGAB	
CC(=O)N1[C@@H](C(=O)O)C(C)(C)S[C@@H]1CN[C@@H](C(=O)O)C(=O)c1c(-c2c(Cl)cccc2Cl)noc1C	1570007893	HCRMHHXCWCLFME-XVSDVWIESA-N	544.413	3.336	0	40	KGAB	
COc1ccc(-c2nnc(SCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)n2N)cc1	8694069	VVRDVFKJMDCXEO-UHFFFAOYSA-N	537.067	3.226	0	40	KGAB	
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)o2)c1	12714920	YGKZWRWUJKIYHD-IIBYNOLFSA-N	511.604	3.026	0	40	KGAB	
O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NC[C@@H](c1ccc(F)cc1)N1CCOCC1	14182733	HNMVXOQTINYLTC-IBGZPJMESA-N	516.664	3.425	0	40	KGAB	
COc1ccccc1N1CCN([C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1	19940332	IOQWAUVYVIXFIV-AJTFRIOCSA-N	529.645	3.231	0	40	KGAB	
COCCCn1c(C)cc(C(=O)COC(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)c1C	24746500	QUFXUDQNVGIGSR-IPLHWJFFSA-N	512.028	3.099	0	40	KGAB	
CCN(CC)C(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1	32976440	LJDBOSTWVCMWRQ-UHFFFAOYSA-N	514.648	3.042	0	40	KGAB	
C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1	38141717	TWQWRHIQRAZHPR-YDYJTCNGSA-N	576.639	3.007	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H]2[C@@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@@]2(C)O4)cc1	100432085	TXRSHIDRZUWVSK-BNDHPOIWSA-N	531.653	3.215	0	40	KGAB	
O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12	101208039	NNAMYKHIRRRNHR-XUJYPJAKSA-N	537.528	3.341	0	40	KGAB	
COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)c(=O)[nH]c2c1	102740467	HLRHBFCCADLNDV-UHFFFAOYSA-N	570.090	3.019	0	40	KGAB	
O=C(N/C(=C\c1ccc(I)o1)C(=O)N1CCN(c2ccccn2)CC1)c1ccccc1	113562974	VKFYTWNWSBGOHV-MNDPQUGUSA-N	528.350	3.399	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	222449238	PSCARTGPDOCXPB-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222472529	LZTXVEQTNFNFKW-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	222612059	VESYJFVPIBUPGD-GOSISDBHSA-N	559.591	3.095	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222866420	HJPOUGCIJNTRAH-NRFANRHFSA-N	510.056	3.447	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223179362	ZXIPHXBOMHUDFN-FQEVSTJZSA-N	524.039	3.168	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223747693	LOKPTOAHBYYMDW-MHZLTWQESA-N	583.707	3.255	0	40	KGAB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)c1ccc(S(C)(=O)=O)cc1	223866895	RPHJZXAPAIAEKG-INIZCTEOSA-N	543.505	3.272	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	224588049	HIDIHAPOIIPKIM-VWLOTQADSA-N	511.644	3.412	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224591749	OLEKJHNZGCBJSL-VWLOTQADSA-N	573.712	3.489	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225068567	FWTDIPLBHAMHBE-LJQANCHMSA-N	509.619	3.497	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	225429242	UBFQUUILNJACGG-GOSISDBHSA-N	531.581	3.332	0	40	KGAB	
COc1ccc(CN2CC3(C2)C(=O)N(Cc2cccc(Cl)c2)C(=O)[C@@H]2C[C@@H](O)CN23)c2ccccc12	225440008	UXDZFRBTGGBPIT-QPPBQGQZSA-N	506.002	3.060	0	40	KGAB	biogenic,in-vitro
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1	225506506	PVQRDHHMLXWYBK-HXUWFJFHSA-N	505.662	3.291	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225519999	RELIXOJFGYKPMO-SANMLTNESA-N	565.692	3.390	0	40	KGAB	
O=C(NCCN1CCOCC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1	408580089	QACUWLHEQABAES-INIZCTEOSA-N	505.402	3.047	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409085462	SGQCCIWVALQTKO-NQDYMZAQSA-N	632.533	3.398	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	409159072	YVLJAGGPSBMYHC-CWJUKMOQSA-N	656.157	3.097	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)c1	409267782	XPLGBVFGEVUZDN-UHFFFAOYSA-N	542.566	3.111	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	687945	ARXWUSLCOICCHJ-SARUNTBLSA-N	546.443	3.228	0	40	KGAB	
Cc1cc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CCC(=O)NCc4ccc(F)cc4)C(=O)N23)[nH]n1	2967252	IXYAXAQXGSFNHH-HXUWFJFHSA-N	533.589	3.284	0	40	KGAB	
COc1ccc(CCNC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@H]2CCCO2)cc1OC	6240122	KHZNIFYOFHGUED-OAQYLSRUSA-N	539.654	3.415	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccc(OC)cc1)C(=O)c1snc(C(N)=O)c1N	6462039	WNGIETRNSCZTIG-OAQYLSRUSA-N	525.631	3.227	0	40	KGAB	
CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	8996025	NTGOAKKICKTSBY-VWDBNSKXSA-N	519.561	3.294	0	40	KGAB	
CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1sccc1C(N)=O	14359311	GOKZOPYQHWYAIQ-AWEZNQCLSA-N	504.417	3.187	0	40	KGAB	
CCCC(=O)Nc1ccc(C(=O)COC(=O)C2C(C(=O)OCC)=C(C)NC(C)=C2C(=O)OCC)cc1	24683107	RJKTXZIUSMBNCY-UHFFFAOYSA-N	500.548	3.045	0	40	KGAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1OC	38145141	JNAYNUFGCHVKIP-HSZRJFAPSA-N	549.609	3.135	0	40	KGAB	
CN1CCN(c2nc3ccc(NC(=O)[C@H]4CCCN(S(=O)(=O)c5cccs5)C4)cc3s2)CC1	38511485	HPZYDGLUMMRNNI-INIZCTEOSA-N	505.691	3.149	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc(Oc4ccccc4)cc3)CC2)cc1OC	44980796	GNMIXMHUISGPPH-OAQYLSRUSA-N	528.627	3.242	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3ccccc3)CC2)cc1OC	59516212	ZHNZBDXFUXRBPN-UHFFFAOYSA-N	523.655	3.286	0	40	KGAB	
CC1=CC(C)(C)N(C(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)c2ccc(OC(=O)CN3C(=O)[C@H]4CCCC[C@H]4C3=O)cc21	100127547	NRVFSIPBLSKDGU-MESAYYPLSA-N	575.662	3.471	0	40	KGAB	
COC(=O)c1ccc2c(=O)n(CCC(=O)NCCCN3CCN(c4cc(C)ccc4C)CC3)c(=S)[nH]c2c1	101623741	MOUOTTYQOPRLSL-UHFFFAOYSA-N	537.686	3.181	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(F)c5)sc4n3)CC2)cc1C	102350247	RLPZHBHHBPVFRC-UHFFFAOYSA-N	527.647	3.389	0	40	KGAB	
CCCCn1c(CCC(=O)OCC(=O)Nc2cccnc2Cl)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	103061073	MXCJYSXZLQZIGC-UHFFFAOYSA-N	564.064	3.020	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222472594	LZTXVEQTNFNFKW-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NC)S(C)(=O)=O	222700673	UQKLWMHPKFTMDO-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
C[C@H](C(=O)NCc1ccc(Cl)cc1Cl)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	222894106	MPEOLKJXZZFSNL-CQSZACIVSA-N	504.411	3.057	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223219678	CXNSOIWJMBMWMG-HXUWFJFHSA-N	528.444	3.216	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1S(=O)(=O)N1CCCCC1	223322550	YWJVVVPAGXVPGW-UHFFFAOYSA-N	551.672	3.083	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225540549	UAUNAKDYPZHWSQ-SANMLTNESA-N	540.661	3.133	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1cccc2ccccc12	408918380	JULGPTAAGIAYOF-IBYCJETLSA-N	528.586	3.415	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	408926331	MPQZOXKHYCLSAA-JCAJYURWSA-N	559.438	3.284	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC(C)=O)cc3Br)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032217	LQVPTNKLIFZBNT-KZHNULSXSA-N	703.564	3.445	0	40	KGAB	
COc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)cc1	409162457	FEBUHGLUKQDLPA-IBGZPJMESA-N	517.538	3.111	0	40	KGAB	
CCN1CCN(C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Br)cc2)CC1	409367236	MKRKOIGDLTUJMC-UHFFFAOYSA-N	514.873	3.458	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409386102	CYVCNEGKMLYLPI-ULWNEYHBSA-N	654.539	3.238	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCN(CCCOc3ccccc3OC)CC2)CC(=O)N[C@@H](CC(C)C)C1=O	643550526	NHTAIAXAOWPDEL-KYJUHHDHSA-N	679.859	3.349	0	40	KGAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2nc(C)n(-c3ccc(OC)cc3)n2)Cc2ccccc21	643554696	NULOUFVNAVYMHX-UHFFFAOYSA-N	534.661	3.320	0	40	KGAB	
CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCn3c(C)cc(C)nc3=O)Cc3ccccc31)N2Cc1ccccn1	643567236	AFUSJOYLGPIGOA-WUFINQPMSA-N	542.684	3.464	0	40	KGAB	
NC(=O)CC[C@H](C(=O)O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O	938105	PIKVWMZLWUYYED-GSVOUGTGSA-N	591.832	3.051	0	40	KGAB	
COc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1OC	6134134	DXCGFSXBUYNZNH-JOCHJYFZSA-N	525.631	3.392	0	40	KGAB	
CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1	6267869	ZGSBUVLOKNITGJ-UHFFFAOYSA-N	510.524	3.257	0	40	KGAB	
CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@H]21	6544871	JMKJJSVJKJMKSY-YGJMBROUSA-N	534.515	3.406	0	40	KGAB	
CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCN(C)C3)cc1	9414071	TYLRBSPBMYNQJU-QGZVFWFLSA-N	504.678	3.301	0	40	KGAB	
COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(NC(C)=O)cc2)C3=O)cc1OC	13131447	UCIYQHDGQDTDPH-UHFFFAOYSA-N	517.494	3.258	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(Cc3cc(OC)ccc3OC)CC2)c1	13147729	UVUUDPAVEHZHPR-UHFFFAOYSA-N	510.056	3.346	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccc(C)cc2)c1	13646581	QAQVJZOURKXIKX-UHFFFAOYSA-N	503.665	3.446	0	40	KGAB	
CC[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12	15320390	GDCCEAZLXYOVIS-KZQYUPISSA-N	520.589	3.005	0	40	KGAB	
Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1C	19826613	DTABFTFGBITGHU-BVAGGSTKSA-N	517.609	3.361	0	40	KGAB	
CC[C@H](c1nnnn1Cc1ccccc1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O	22928466	KMAJEZBYXBCGJC-AREMUKBSSA-N	501.635	3.157	0	40	KGAB	
CN(CCOc1ccc(Cl)cc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	32967373	DENJLCSAIOSGMT-UHFFFAOYSA-N	508.040	3.112	0	40	KGAB	
Cc1c(NS(=O)(=O)c2cccc(C(=O)N3CCc4ccccc4C3)c2)c(=O)n(-c2ccccc2)n1C	33748586	KPFWZBGQMWBNTH-UHFFFAOYSA-N	502.596	3.484	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	100277348	TYHBJFHWBQFYKZ-SHQCIBLASA-N	562.602	3.455	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3c(C)nn(Cc4ccccc4)c3Cl)CC2)c(C)c1	103055156	JOLCZKTVUHHEBA-UHFFFAOYSA-N	545.061	3.200	0	40	KGAB	
O=C(NCCN1CCOCC1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223328908	RUBNLRMFEHZCFG-JGCGQSQUSA-N	604.773	3.278	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224066717	LYAJNNDRBCLTTQ-HSZRJFAPSA-N	520.671	3.205	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224688750	YBOUIKUTPULSEH-JOCHJYFZSA-N	552.093	3.457	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224774482	GOTOOHBIICFDJH-QGZVFWFLSA-N	518.035	3.351	0	40	KGAB	
COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC	224987523	WRNGAYCWNOXEFS-NRFANRHFSA-N	545.702	3.379	0	40	KGAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1	260707711	BDTLFHXCEZPHIN-NRFANRHFSA-N	584.160	3.283	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O	260737470	MHXWSRNXOLABPT-JOCHJYFZSA-N	503.665	3.492	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	260909064	FNMYCWYBWZNDHY-AVRDEDQJSA-N	507.628	3.322	0	40	KGAB	
C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	408594888	RAWBZOIBEGHYAM-CQSZACIVSA-N	520.371	3.484	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1	409027703	GLWWAVLDTQOGGE-UHFFFAOYSA-N	555.049	3.363	0	40	KGAB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OC)c3OCC(=O)O)C2=O)cc1Cl	409275223	SQYTUHPTUALUES-CAOOACKPSA-N	506.920	3.496	0	40	KGAB	
Cn1cnnc1[C@@H]1CCCCN1C(=O)CN1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1	643554723	LOWCIZKYINGBTN-DEOSSOPVSA-N	522.694	3.263	0	40	KGAB	
CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCc3nnc4n3CCCCC4)c2C1	643571084	VUEUYQWXDXZICY-UHFFFAOYSA-N	510.683	3.462	0	40	KGAB	
Cc1cccnc1CN1CCC2(CCOc3cc(-c4ccccc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1	1548891333	ZQZUCGSTWWCXTH-VPUSJEBWSA-N	576.719	3.114	0	40	KGAB	
O=C(c1cn2cc(Cl)ccc2n1)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1	1565556178	YBIQWDPUBQHVDS-AJTFRIOCSA-N	501.974	3.420	0	40	KGAB	
COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1	1372837	OEODHTIPYUJBGZ-UHFFFAOYSA-N	518.530	3.266	0	40	KGAB	
CN(C)S(=O)(=O)c1cccc(COC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)c1	3420155	AZVAIWUFPWPSJU-UHFFFAOYSA-N	529.596	3.148	0	40	KGAB	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	5956985	XAFZYZVDMDRGIM-LOSJGSFVSA-N	518.566	3.173	0	40	KGAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(OC)cc2)cc1	6074995	DZCODDLMYACBLH-NRFANRHFSA-N	525.631	3.140	0	40	KGAB	
CCOC(=O)C1=C(CSc2nnc(-c3cccc(Cl)c3)n2N)NC(=O)N[C@H]1c1ccc(OC)cc1	12925732	NZGDQQOBBCUTHY-IBGZPJMESA-N	514.995	3.284	0	40	KGAB	
CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)CC1=O	15934921	DQJRTHFUHHFSFG-RTBURBONSA-N	515.632	3.221	0	40	KGAB	
COc1ccc(CCN2C(=O)N=C(O)[C@@]3(Cc4c(Cl)cccc4N4CCN(C)C[C@@H]43)C2=O)cc1OC	16973131	YRNHSAFVHYORFA-GJZUVCINSA-N	512.994	3.182	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	60061046	DRQXZDRAXZXYOA-UHFFFAOYSA-N	529.644	3.403	0	40	KGAB	
CCc1cccc(N(Cc2nnc3n(C)c(=O)c4ccccc4n23)Cc2nnc3n(C)c(=O)c4ccccc4n23)c1	96018706	JTFSSGUCECDODK-UHFFFAOYSA-N	545.607	3.245	0	40	KGAB	
Cc1ccc(C(=O)COC(=O)[C@H](CCCCN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1C	100743905	IWKNCCCMNBRBGE-FNDAXYODSA-N	584.669	3.182	0	40	KGAB	
CC(C)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1	102245680	SNYBDRVXHFRQRW-DEOSSOPVSA-N	545.606	3.307	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](C)Sc2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cn2)cc1	102904164	XNPRTLCOZPDZBM-NRFANRHFSA-N	540.711	3.394	0	40	KGAB	
CO[C@@H]1O[C@H]2COc3ccccc3O[C@@H]2[C@H]2[C@@H]1N2C(c1ccccc1)N1[C@H]2[C@H](OC)O[C@H]3COc4ccccc4O[C@@H]3[C@@H]21	104169406	UNCAHPNWUZGUJZ-BXCXBOCBSA-N	586.641	3.213	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)cc1	222800273	ADMISOOSHGUQSO-UHFFFAOYSA-N	552.074	3.231	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222982366	ZCFBTWBEBBTENB-HXUWFJFHSA-N	510.454	3.077	0	40	KGAB	
COc1ccccc1CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223117085	ODRPHAZMNWHXHP-RUZDIDTESA-N	558.100	3.496	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223162054	AWESHVCWJTWTHQ-GOSISDBHSA-N	540.082	3.457	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223208262	UJZDLTBHCQKWLZ-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223485357	UVPHEPDAOKOKBB-FQEVSTJZSA-N	519.664	3.194	0	40	KGAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224295430	ZJMVWIGXAUQVOQ-UHFFFAOYSA-N	669.563	3.466	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224434913	BLHFJXAZLJZVKI-NRFANRHFSA-N	503.665	3.268	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225572722	VWUBNIHMQMTGTK-NZQKXSOJSA-N	531.675	3.254	0	40	KGAB	
O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cccc(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1	408668282	DJDZKGYIUPANTL-UHFFFAOYSA-N	542.592	3.136	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408767761	GWDARJIADIBSEH-GSOQPGDSSA-N	601.475	3.365	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1ccc(SC)cc1	408778234	RJIFBKACAJUGPI-CVGPFBNFSA-N	508.621	3.291	0	40	KGAB	
COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)O	408985790	NHORONMRPIDVCO-QFDNUGPTSA-N	555.612	3.346	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(OC)c4O)c(=O)n32)cc1	409037453	CNHMZUMWNOKZOE-YJADQXIJSA-N	508.596	3.300	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409088946	MJCJULZBQLSEGY-JJEHFPDLSA-N	560.470	3.476	0	40	KGAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(Br)cc2)CC1	409367107	FGCYSAOBYNSYGM-OAHLLOKOSA-N	500.846	3.427	0	40	KGAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1OC	6074436	YSDZAIJTOWWHMX-OAQYLSRUSA-N	541.630	3.153	0	40	KGAB	
O=c1nc([C@H]2CCCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)[nH]c2c1nnn2Cc1ccccc1	6173099	WSUUTZOVGWADQZ-INIZCTEOSA-N	534.520	3.030	0	40	KGAB	
COc1ccc(CCNC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@@H]2CCCO2)cc1OC	6240121	KHZNIFYOFHGUED-NRFANRHFSA-N	539.654	3.415	0	40	KGAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)o2)c(C)c1	12714887	CXCMMSBLIGGOKD-IIBYNOLFSA-N	511.604	3.026	0	40	KGAB	
O=C(NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)C(=O)Nc1cccc(Br)c1	22228921	HIRZRBPWOCBMAO-UHFFFAOYSA-N	508.438	3.358	0	40	KGAB	
CCCCCOc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccccc3Cl)CC2)cc1	59498117	MCEJLJRCZWQDJC-UHFFFAOYSA-N	501.027	3.422	0	40	KGAB	
O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	102973377	SQXQYHJYOOCNFW-UHFFFAOYSA-N	529.596	3.253	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105497156	TXMZAWVMPUNWQF-CBYYHRJHSA-N	538.622	3.223	0	40	KGAB	
CCCC[C@@H](C(=O)N1CCOCCOCCN(C(=O)[C@@H](CCCC)N2C(=O)c3ccccc3C2=O)CCOCCOCC1)N1C(=O)c2ccccc2C1=O	150477393	OBGOZYPAOJXGDH-AQOUDTPCSA-N	748.874	3.434	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222674375	GPRIALUMPUMLET-CQSZACIVSA-N	512.415	3.081	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223076238	ZOQNIKQPJKEFAZ-HXUWFJFHSA-N	510.454	3.077	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223195315	JNUBQZKHFBZFFW-HSZRJFAPSA-N	503.665	3.492	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223486735	AMHHORCMKKSJMI-HXUWFJFHSA-N	519.664	3.112	0	40	KGAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224046587	BATSLCQTTNWESH-VWLOTQADSA-N	533.650	3.306	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224380933	UDGJFFAUDCSOQC-XMMPIXPASA-N	519.639	3.467	0	40	KGAB	
COc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)cc1	224519714	AEBNVKTVAFBNOG-VWLOTQADSA-N	512.584	3.164	0	40	KGAB	
COc1cc(N(CCCC(=O)NCCOc2ccccc2OC)S(C)(=O)=O)c(OC)cc1Cl	224916869	BQNIGHYGNXFWEP-UHFFFAOYSA-N	501.001	3.107	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	225391684	UFXIJMGDDNKJSU-NHCUHLMSSA-N	503.665	3.410	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	225492037	KAYWSDCMZVNDEZ-GOSISDBHSA-N	524.481	3.467	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225668604	FNWDBGBWWYQPSP-SFHVURJKSA-N	538.066	3.067	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1	408617397	CABXTBWSWAMCOH-UHFFFAOYSA-N	516.547	3.459	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(OCC(=O)O)c(OCC)c4)c(=O)n32)cc1OCC	408936804	GDPFCVUGLYDKGE-UTWPHBJQSA-N	708.527	3.282	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	409118960	RKOAKINTKGLUCZ-VFJWVMJUSA-N	598.475	3.209	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1	409183962	VJDCMSGYSOWCJT-UHFFFAOYSA-N	529.640	3.093	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC	409393499	XEKZPBVBWYYQSW-NRFANRHFSA-N	523.655	3.304	0	40	KGAB	
CO[C@H]1[C@H](O)[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)CC[C@@]43O)C2)O[C@@H](C)[C@H]1O	1077996763	VPUNMTHWNSJUOG-AXXNCTPQSA-N	534.690	3.110	0	40	KGAB	biogenic
COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nnc2-c2ccc(NS(C)(=O)=O)cc2)cc1	6088847	STSLQOHQMVGCJX-UHFFFAOYSA-N	514.589	3.342	0	40	KGAB	
O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	12621625	IJRONPMUPQGPBE-UHFFFAOYSA-N	520.007	3.347	0	40	KGAB	
O=C(Nc1nccs1)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1	13727907	OALKABJCVDUUCZ-QFIPXVFZSA-N	502.600	3.342	0	40	KGAB	
COc1ccccc1N1CCN([C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1	19940983	NJROFYRRHDVWIK-IDISGSTGSA-N	529.645	3.231	0	40	KGAB	
COc1cc(OC)cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCCC2)c1	40476188	JCPCSOGEILHTBC-UHFFFAOYSA-N	503.621	3.357	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	59418601	VLNOVBXZBKGMED-IZBTWGKQSA-N	501.564	3.317	0	40	KGAB	
CCOC(=O)[C@@H](CC(C)C)NC(=O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5	96316357	VEAPZCOXUZHTML-HKJVFZJPSA-N	524.658	3.010	0	40	KGAB	biogenic,in-vitro
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2ccccc2)cc1	97985044	WALQSJXLXRIHET-UHFFFAOYSA-N	622.729	3.355	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)cc1OC	100277710	DCRCRZKELJHXIB-ZTOMLWHTSA-N	618.647	3.100	0	40	KGAB	
COc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)ccc1O	100336274	VESDAKMFSPQFTN-WRGVRERRSA-N	601.616	3.147	0	40	KGAB	
CC[C@@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CCC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12	101385565	PTQGEHPPDACOQN-HYBUGGRVSA-N	546.697	3.422	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](OC(=O)Cc2ccccc2)[C@@H](NC(=O)c2ccc(OCc3ccccc3)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	101573531	IGGWFPXBYOKOBE-DAPGNZIXSA-N	633.650	3.301	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223166635	PPDOIWXTAIAURB-IBGZPJMESA-N	530.872	3.422	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224113342	YNQCGCDJEIWSRL-AHRSYUTCSA-N	518.452	3.422	0	40	KGAB	
Cc1ccc(N([C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1Cl	224408741	PEKUOUYZRAZJBB-IBGZPJMESA-N	558.122	3.173	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccc(Oc2ccccc2)cc1	224549945	XWJVZUBYGHMICJ-UHFFFAOYSA-N	509.628	3.394	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224662978	OOFJLYMDCNIZMY-LJQANCHMSA-N	515.632	3.048	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224801441	NATVKZUBNUXTOO-SFHVURJKSA-N	538.066	3.211	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225026379	NMUXSZRQNKBTGE-WOJBJXKFSA-N	519.664	3.110	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225339394	FNHJRCZPPKQNTN-QHCPKHFHSA-N	527.643	3.096	0	40	KGAB	
COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	245229711	DPARYAMXKANGKR-FLSMRUOLSA-N	502.498	3.116	0	40	KGAB	
COc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1	256055475	ICYRBVYIXPJPBU-BKUYFWCQSA-N	519.970	3.440	0	40	KGAB	
O=C(CN1C[C@H](OCc2ccccc2)[C@]2(CCCO2)C1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	257249135	JGXZVQXRJYYSDV-BDYUSTAISA-N	513.660	3.250	0	40	KGAB	
COc1cccc(S(=O)(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)c1	257328397	XFKWRVARUAOCGB-VWLOTQADSA-N	523.051	3.447	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260782131	KPILAGOZUJJUKR-GOSISDBHSA-N	524.083	3.489	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	260986124	OZTKAPDBLLVAIV-JPYJTQIMSA-N	507.628	3.322	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)CC1	408547315	YUEYFZOPEHMCGG-UHFFFAOYSA-N	509.628	3.389	0	40	KGAB	
Cc1cc(Br)ccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1	408578300	KRNIKJKGVGQGCV-UTKZUKDTSA-N	530.419	3.423	0	40	KGAB	
CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OC)c(I)c2)C1=O	409020476	PRRCAEWJRQAJBY-PBJWJZLWSA-N	645.209	3.436	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409104768	FJPDZJXRZOERAL-GVMLUORFSA-N	551.665	3.138	0	40	KGAB	
CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OCC	409202938	VGFWMTVDBZXSOZ-VCHYOVAHSA-N	564.364	3.460	0	40	KGAB	
CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cn3ccc(C(F)(F)F)n3)CCO2)C1=O	643555830	CZQBPTQWSYSRGT-XMMPIXPASA-N	508.541	3.153	0	40	KGAB	
O=C1NC2(CCOc3cc(-c4ccccc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(C(=O)Nc1ccccc1)CC2	1548890553	SUVQAAIMOUWOKV-FTJBHMTQSA-N	590.702	3.443	0	40	KGAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)cc2)nc(OC)n1	6142959	IOALVNGZLLIZIX-UHFFFAOYSA-N	575.603	3.463	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	6601442	NBFBNBWKMCNAQI-OFNKIYASSA-N	555.632	3.041	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3csc(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)n3)cs2)cc1	11852367	QBZNKCZYQWDLDX-UHFFFAOYSA-N	620.760	3.272	0	40	KGAB	
CCCN(CCC)C(=O)Cn1c(=O)n(CCCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccccc21	29749904	BJGRNVPDMCFLGZ-UHFFFAOYSA-N	536.629	3.027	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)cc2)cc1C	59851799	HGCYHGUYKJKATJ-UHFFFAOYSA-N	531.656	3.050	0	40	KGAB	
CCOC(=O)C1=C(C)C2[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]21	68581447	GLXXBGZNRWYSIT-YOFWZTOFSA-N	558.587	3.145	0	40	KGAB	
COc1ccc(C)cc1NC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)CC1	70691638	BSECBMGRTHHNJL-ICSRJNTNSA-N	550.722	3.332	0	40	KGAB	biogenic
O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	97963345	WTKGNDCNZXYTQQ-SANMLTNESA-N	570.693	3.271	0	40	KGAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O	101108249	OOKZLVXRWDGOLS-VGQFRJMESA-N	538.535	3.261	0	40	KGAB	
Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)c1	138651564	GRACWAWDEHALLA-AWEZNQCLSA-N	508.756	3.086	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)CC2)cc1Cl	222603024	LFDRGFFJWIMRRV-UHFFFAOYSA-N	544.095	3.337	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222666000	OLQNJAXKCQNYCT-OAHLLOKOSA-N	544.457	3.432	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	222784542	IXWOMLZUBGNOEA-FQEVSTJZSA-N	555.653	3.071	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	222878479	WMAOWWSHYRGXRE-OAQYLSRUSA-N	509.628	3.096	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222926574	YCARLFAPXVUADS-XMMPIXPASA-N	501.649	3.030	0	40	KGAB	
COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223251199	VAUCYEHEYBLGQD-SSEXGKCCSA-N	593.746	3.471	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223615551	FQQHKMQJMGZAIO-QFIPXVFZSA-N	547.674	3.302	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224025927	DTMTVORIJSKYGU-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224537850	UIYHLBBXMFGCDS-JOCHJYFZSA-N	554.507	3.476	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225505364	CZSBKCAVPFUGPR-DEOSSOPVSA-N	514.047	3.492	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225720625	HIVHRUMRTVFTLT-IBGZPJMESA-N	553.523	3.251	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260768987	GCRTWJZHXXDROF-HXUWFJFHSA-N	513.660	3.174	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260801816	QNAGDEKNYLOBAY-GOSISDBHSA-N	507.628	3.241	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260894129	DDXYTEISYLSNFX-GCJKJVERSA-N	537.654	3.331	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	261097131	VHMYUCUJUZSHBK-ROUUACIJSA-N	527.062	3.424	0	40	KGAB	
COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)cc(C(=O)OC)c1	408700505	GZJJWOZWGQNODR-UHFFFAOYSA-N	532.615	3.431	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@H]3C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408831197	QDDKCHBDXBHRGO-WTJBKIEQSA-N	639.155	3.255	0	40	KGAB	
CCOC(=O)COc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409030362	CVXBGYDVJFJQMM-WNOSOOIWSA-N	571.051	3.402	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(I)cc1	409114782	LCTNNEMQZFXQMI-UHFFFAOYSA-N	533.819	3.059	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(CN4CCOCC4)o3)c(=O)n2[C@H]1c1cccc2ccccc12	409146355	TUOUGLJMRXMZAR-CSJROMOCSA-N	543.645	3.377	0	40	KGAB	
COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc1	409151970	DAODCQQWCKQZMG-NVMNQCDNSA-N	518.931	3.353	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@@H]1c1cccs1	409156586	GOOGRZHOKPGHDX-FVQUOCSTSA-N	645.759	3.243	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1	409187969	DVBDCRKKRRDZED-CXUHLZMHSA-N	539.301	3.369	0	40	KGAB	
COc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc(Br)c1OCC(=O)N1CCOCC1	409264382	FKMDAZXKVLZDKN-UHFFFAOYSA-N	548.503	3.189	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409275221	ZPIRBSNKTBTQOX-AGIMELGASA-N	562.629	3.370	0	40	KGAB	
O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1cccc(Br)c1	409387466	AIANWWBZGSENOS-UHFFFAOYSA-N	501.410	3.367	0	40	KGAB	
Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409388440	HWYARIQANAQQOY-UHFFFAOYSA-N	529.659	3.058	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccc(OC)cc1	680338	NOEBZSSVHZQJGS-HSELDNCXSA-N	512.971	3.189	0	40	KGAB	
Cc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1C	20108296	BMWAVZAXEVIYJP-GOSISDBHSA-N	502.618	3.292	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	34889709	IVOBPAZOPKGVFW-YMFQVDJJSA-N	500.523	3.408	0	40	KGAB	
Cc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccco3)c(=O)c3ccccc32)c1C	45896532	UMBYHLIHCCIYSG-UHFFFAOYSA-N	502.571	3.498	0	40	KGAB	
CCc1ccc(N2C(=O)NC(=O)[C@@](Cc3ccc4c(c3)OCO4)(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1	70669777	HILTXDFKPYQKMP-MEYXWREJSA-N	568.630	3.071	0	40	KGAB	biogenic
O=C(NCCN1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1)C(=O)Nc1ccc(Br)cc1	97951734	RMRSEVRQGJQOQH-UHFFFAOYSA-N	528.234	3.269	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc2c1CCCC2	100391418	RIZZAEXWEKJFCH-LBPOMMMYSA-N	553.681	3.462	0	40	KGAB	
COc1ccccc1N1C(=O)[C@@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)[C@H]2C1=O	103151647	DLNGBFWGFYBRBJ-DNRSQYFGSA-N	508.538	3.366	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3cc(C)n(C)n3)c(=O)cc1[C@@H](NC(C)=O)CC2	108449587	WDFFLEROJPMSBE-KKSFZXQISA-N	549.628	3.344	0	40	KGAB	biogenic
O=C(CCCCCN1C(=O)c2ccccc2C1=O)N1CCOCCN(C(=O)CCCCCN2C(=O)c3ccccc3C2=O)CCOCC1	150368272	YGIZIJITHKYQJO-UHFFFAOYSA-N	660.768	3.404	0	40	KGAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CS(=O)(=O)N4CCOCC4)cc3)cc2)c1	215950296	FOLXZRHQJZRJST-UHFFFAOYSA-N	529.640	3.210	0	40	KGAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	222722723	ZRHLDMUDNPGTGM-SANMLTNESA-N	537.638	3.254	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224047835	GHIXRUFBGZNHLL-QHCPKHFHSA-N	533.691	3.236	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224651178	OADURRVHWBTEPL-SFHVURJKSA-N	524.481	3.467	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225235387	FEFVTXBQBYGJLU-NRFANRHFSA-N	540.082	3.457	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225667917	ZWIVAMPGIYSIEB-QGZVFWFLSA-N	524.039	3.024	0	40	KGAB	
CCN(CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1cc(C)ccc1OC	260736930	JLHUJVSNOAVALR-RUZDIDTESA-N	537.638	3.125	0	40	KGAB	
CC[C@H](O)C[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1OC(=O)C=C[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H](O[C@@H]3C[C@H](OC)[C@H](O)[C@H](C)O3)[C@H](O)[C@](C)(O)CCCC=C[C@@H]3C[C@H](C)CO[C@@]3(O)C[C@@H](O2)[C@@H]1C	263603497	NORZLTHXFWGSAT-BIGUZHJFSA-N	901.141	3.160	0	40	KGAB	
CCOC(=O)c1c(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)CC)sc2c1CCCC2	408703502	SVVTZMZEDPXZIN-UHFFFAOYSA-N	508.618	3.370	0	40	KGAB	
COCCNC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1	409001806	KRABSYIHJMNJRH-QGZVFWFLSA-N	624.213	3.202	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1	409025372	QCTZWJLEOIGNJY-UHFFFAOYSA-N	518.632	3.318	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@H]1c1ccc(F)cc1	409104858	IXDQPHLCUSZNQI-DOIQENQNSA-N	522.583	3.472	0	40	KGAB	
COc1ccc(CCNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1OC	409189938	NYBNWPXSDYNFCB-UHFFFAOYSA-N	512.584	3.029	0	40	KGAB	
O=C(CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccc2c(c1)CCCC2	2037879807	QVMNNFIMCYOLCT-HKBQPEDESA-N	530.669	3.471	0	40	KGAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(OC)c(OC)c2)c1	6134442	VMBJPFHIFZHXIE-QHCPKHFHSA-N	555.657	3.400	0	40	KGAB	
CC(C)C[C@@H](C(=O)NC[C@H]1CCCO1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F	6135061	UNMBATLIHFYRCH-OFNKIYASSA-N	512.561	3.361	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(I)c1OCC(=O)O	8396378	DQIMJPHPSVUGAW-LZYBPNLTSA-N	540.285	3.385	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N1CCC(C(=O)OC)CC1)S(=O)(=O)c1ccc(SC)cc1	10542094	HRMYEFZBBAZQEP-UHFFFAOYSA-N	506.646	3.414	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1	12480181	ICAWUVRRZJUQEF-AMGIVPHBSA-N	517.586	3.488	0	40	KGAB	
COc1ccc([C@H](Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)NCCC(C)C)cc1OC	13028258	JQQPVPGNVKKKGA-DEOSSOPVSA-N	505.637	3.040	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(C)C)C(=O)O	15959507	MCXFLSYAJJLCEY-XZWODLHVSA-N	530.625	3.394	0	40	KGAB	biogenic
Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(C(=O)c4ccco4)CC3)cc12	19940860	BAPJMXVMXUEHGR-XMMPIXPASA-N	501.591	3.387	0	40	KGAB	
CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O)[C@@H]4C2(C)C)OC[C@@H](O)[C@@H]1O	79216637	KILZIJKCZIGLFJ-JMOQKLFJSA-N	664.877	3.471	0	40	KGAB	biogenic
CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1	97979398	XCYNLONVFJGFLP-FOWTUZBSSA-N	577.725	3.395	0	40	KGAB	
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)NCc2ccccc2)cc1	100432185	LALNUKIZDNBZFX-AGSOIRJFSA-N	595.696	3.420	0	40	KGAB	
CCCOC(=O)C1=C(O)[C@H](C(=O)OCC)[C@H]2c3ccccc3[C@@H]1C(C(=O)OCC)=C(O)[C@@H]2C(=O)OCC	100644214	LJZAQRBSPOFCCV-WJFTUGDTSA-N	516.543	3.380	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(OCC(N)=O)c(OC)c3)c2)cc1	102884407	WZVDSCQSUFUTFS-UHFFFAOYSA-N	529.571	3.020	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223653062	SPYGOWLMLUGSIT-KRWDZBQOSA-N	510.454	3.077	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223733581	ZCPUMSIAABIKSE-DEOSSOPVSA-N	520.671	3.471	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223747997	URRMRZVZMMSUPI-SANMLTNESA-N	583.707	3.255	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224685376	BCYFVLXKDBYTEX-GOSISDBHSA-N	571.481	3.309	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225091830	UCDMTNHHPRZDRO-QFIPXVFZSA-N	517.648	3.295	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225209939	SYUYTXHWLAUPAE-FQEVSTJZSA-N	510.056	3.448	0	40	KGAB	
CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CCCN(C(=O)CCCc3cn[nH]c3)C2)CC1	257209560	BQWDKBBGLSTPDQ-AREMUKBSSA-N	502.059	3.238	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260936461	YRTFVWIOFZFIQW-OAQYLSRUSA-N	503.665	3.349	0	40	KGAB	
O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	408545536	ZOGGHDFKRDIGJN-UHFFFAOYSA-N	575.617	3.460	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1	408594359	QBYBYWHQCZDELQ-GOSISDBHSA-N	541.592	3.472	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408618056	JCLRZNTYJABHSE-UHFFFAOYSA-N	554.625	3.127	0	40	KGAB	
CCOC(=O)COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c1	408832020	QVSLZZXISZTSQQ-WNOSOOIWSA-N	541.025	3.394	0	40	KGAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1	408986193	OMOOCKVRVIFEEA-MFUBYVTQSA-N	506.580	3.316	0	40	KGAB	
CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n21	409012996	JOURTNFPCFYGAE-OGRZUZBBSA-N	552.649	3.231	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409042619	XDRHVAPGFUQYQT-WCDDXEHASA-N	722.554	3.458	0	40	KGAB	
CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1I	409237323	IAQCYSQMHMYRFL-XNTDXEJSSA-N	505.330	3.306	0	40	KGAB	
Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)n2C)C(C)C)cc1	409353852	STWQNQJPJKKWQD-DEOSSOPVSA-N	550.685	3.454	0	40	KGAB	
COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)COc2cccc(N(C)C)c2)Cc2ccccc21	643557956	BNQCCVXMJLAJCC-UHFFFAOYSA-N	538.689	3.024	0	40	KGAB	
Cc1ccc(C(C)C)c(OCCNC(=O)[C@@H]2CC(=O)N[C@H](Cc3ccccc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)c1	643579305	XPLHSBLRBSPISP-URLMMPGGSA-N	614.743	3.380	0	40	KGAB	
COc1cc(CNC(=O)[C@@H]2CCC(=O)NCCCCCOc3ccc(Cl)cc3C(=O)N2)cc(OC)c1	643588994	OLLWOSOQMNCJAX-QFIPXVFZSA-N	518.010	3.231	0	40	KGAB	
CNC(=O)[C@@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O	1857792221	LPATWVFSBNDSHR-AWEZNQCLSA-N	560.007	3.443	0	40	KGAB	
COc1ccc(Cn2nnnc2CN(Cc2cccnc2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1	1373656	JOTRUNGLVVITEL-UHFFFAOYSA-N	527.585	3.186	0	40	KGAB	
CC[C@H](C)[C@H](C(=O)N1CCOCCOCCN(C(=O)[C@@H]([C@@H](C)CC)N2C(=O)c3ccccc3C2=O)CCOCC1)N1C(=O)c2ccccc2C1=O	4018398	KZKVBXHSYOGCNU-BANVDVKSSA-N	704.821	3.129	0	40	KGAB	
Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)c(=O)n(-c2ccccc2)n1C	6016802	DMXXXTRTNDZOLK-UHFFFAOYSA-N	516.583	3.438	0	40	KGAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCOC)c1ccc2ncccc2c1	6135430	MIADVTJTAKADRZ-HSZRJFAPSA-N	532.626	3.086	0	40	KGAB	
C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	6144133	RVEWARDAQVNBOF-CYBMUJFWSA-N	526.556	3.175	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1	6462054	AZMMFOMNHSYUMN-HXUWFJFHSA-N	511.604	3.231	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(OC)ccc1OC	6462126	YEXIDMKMAPFSKB-HXUWFJFHSA-N	529.619	3.436	0	40	KGAB	
CCOc1ccccc1N1C(=O)NC(=O)/C(=C(\NCC2CCC(C(=O)O)CC2)Nc2ccccc2)C1=O	8777861	SBTXPEDRFZLEOM-FCQUAONHSA-N	506.559	3.472	0	40	KGAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC(C)(C)C)c1cc(OC)cc(OC)c1	13029127	ILZKCKLRLIUGOI-VWLOTQADSA-N	511.623	3.360	0	40	KGAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	16026477	IMVGSRICQLARGJ-YTEUAAESSA-N	520.545	3.261	0	40	KGAB	biogenic
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(C(=O)c2ccco2)CC1	19941602	VNBFFRJJKGUCHB-QHCPKHFHSA-N	503.607	3.417	0	40	KGAB	
CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c12	20462183	XJYSZIILBMZLLK-UHFFFAOYSA-N	522.602	3.157	0	40	KGAB	
COCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCC(C)CC2)c1	26119203	IYAMCCCPTOWUGY-UHFFFAOYSA-N	505.662	3.458	0	40	KGAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)NCc4ccccc4)ccc3C)CC2)c1	38152238	LSZYGJKNNLPIES-UHFFFAOYSA-N	541.695	3.237	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(N(C)C)o3)c2=O)=N1	58840472	FYQNLMNCTLIJKL-HVUZKSCUSA-N	525.627	3.255	0	40	KGAB	
CC1(C)[C@@H]2C[C@@H]1CC=C2COC[C@H](O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	103003317	HZFSWAOXKKNJDB-CZTZKLFOSA-N	502.599	3.382	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	103790183	PJUNJZBXFKLCGL-QTQKINJDSA-N	550.633	3.394	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)cc2)cc1	215956703	LODCOKHPZIJCCV-JOCHJYFZSA-N	552.030	3.315	0	40	KGAB	
Cc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(=O)(=O)c1ccccc1	215992564	XWESMTQZGVRYQC-UHFFFAOYSA-N	537.623	3.420	0	40	KGAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)N2c3ccc(Br)cc3C[C@H]2C)c(Cl)c1	222834416	BPHGICGMWLONAS-CYBMUJFWSA-N	517.829	3.384	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223063870	PPSBXPMKTWTFDG-CQSZACIVSA-N	532.407	3.047	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223279486	COWYJXFLZWTVFJ-FQEVSTJZSA-N	549.665	3.477	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223960748	OJQLEUVHLRTGNJ-XMMPIXPASA-N	519.664	3.194	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224543135	AGCLHFGXAHZJCH-QHCPKHFHSA-N	506.644	3.018	0	40	KGAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224944195	DBUWIMQBWUWFTR-DEOSSOPVSA-N	537.613	3.135	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224990778	WLZSRCRITUNVDY-QGZVFWFLSA-N	540.480	3.167	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225400196	CJGWFCOBLBLUPT-JOCHJYFZSA-N	510.056	3.448	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260734052	LHZMOWAKDZCQEQ-GOSISDBHSA-N	524.481	3.465	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1	408549507	ZBRWRMWQFDGWGY-UHFFFAOYSA-N	523.611	3.207	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409077860	ANCYNKBLSVKMGU-WYWXSHKMSA-N	558.454	3.363	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409099042	PSGUMTYTXZVNNJ-XOYGFPHKSA-N	511.669	3.491	0	40	KGAB	
CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)c2c(Cl)cccc2Cl)CCCCOC[C@@H](O)[C@H]1O	643551595	YCAOGFDXIOZPLS-UCIDMZFESA-N	533.493	3.246	0	40	KGAB	
CN(C)c1ccc(C(=O)N2CCCCC3(CCN(Cc4ccccc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)cc1	643579247	YFKORBRBIJFMFC-WUFINQPMSA-N	537.701	3.316	0	40	KGAB	
Cc1nc(N2CCN(C(=O)Cn3nc(C)c4ccccc4c3=O)CC2)c2c3c(sc2n1)C[C@@H](C)CC3	1372065	RRWRELOJYPYYDX-INIZCTEOSA-N	502.644	3.492	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCN(CCNS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1	2024481	ZEJWEQZIMFOOEJ-UHFFFAOYSA-N	501.674	3.062	0	40	KGAB	biogenic
COc1ccc(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)cc1	4236673	MWDJYNIZXLKXOJ-PDTDJRTFSA-N	518.651	3.172	0	40	KGAB	biogenic,in-vitro
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3cccc(C(=O)OC)c3)o2)cc1	6512052	MLFKQSOERAZXER-UHFFFAOYSA-N	504.590	3.285	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)o1	12716746	BNUAEQPOJXPQIF-YKSBVNFPSA-N	522.537	3.039	0	40	KGAB	
Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)cc1	12875259	FFHNSVBMDCTNMS-OAQYLSRUSA-N	507.616	3.128	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)c3ccccc3F)ccc2OC)cc1	15912634	AUBMHSJLMSNIGU-UHFFFAOYSA-N	501.536	3.402	0	40	KGAB	
COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccc(Br)cc2)cc1	16955069	FPPYIQHPMCEGNF-UHFFFAOYSA-N	500.378	3.298	0	40	KGAB	
COc1ccc(S(=O)(=O)NCCC(=O)Nc2ccccc2C)cc1N(C)S(=O)(=O)c1ccccc1	95117005	IAZFAMJVKMVEPY-UHFFFAOYSA-N	517.629	3.136	0	40	KGAB	
O=C(O)C[C@@H](NS(=O)(=O)c1cc(S(=O)(=O)N[C@H](CC(=O)O)c2ccccc2)c2cccc3c2c1NC3=O)c1ccccc1	97985275	NRAXCCYXGIVKJI-FGZHOGPDSA-N	623.665	3.394	0	40	KGAB	
CCN(CC)C(=O)c1cccc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1	102997179	SCOHPFSBQMGLQN-UHFFFAOYSA-N	535.066	3.074	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	163641523	QBQIWSLTUBKMBC-IYMWYRQMSA-N	636.464	3.134	0	40	KGAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21	165533001	LMIVLLAJOQFNSJ-SBXHHDGASA-N	531.634	3.324	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222866480	HJPOUGCIJNTRAH-OAQYLSRUSA-N	510.056	3.447	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223062136	BRTAEVXLPYBPIM-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223177476	MHNIZARQUHTDGE-GOSISDBHSA-N	527.062	3.426	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223439784	LIJVEWMOZVPJJC-AREMUKBSSA-N	558.651	3.354	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223598596	MHIJXYUGWDZUDD-JOCHJYFZSA-N	506.644	3.162	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	223768963	GRQHDJRXRUMCBS-FQEVSTJZSA-N	501.649	3.246	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224801339	IBCNSVLPXZZBQI-KRWDZBQOSA-N	524.039	3.168	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225358582	CYDIJJSAQYLHAK-ZWKOTPCHSA-N	510.056	3.447	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1	226024266	IMPYCJZHOIOMLY-UHFFFAOYSA-N	568.092	3.382	0	40	KGAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N([C@H](CC(C)C)C(=O)O)C(=O)[C@@H]43)[C@H]12	245229210	QJRMZLCPMQNOGY-PUIJUZMNSA-N	528.652	3.418	0	40	KGAB	
COc1ccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC[C@@H]2CCCO2)cc1	408576056	MCPFXCAESWBZRH-SFHVURJKSA-N	515.364	3.030	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	408619115	MDQLCMFFRXSLFR-QFIPXVFZSA-N	523.611	3.438	0	40	KGAB	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCN2CCOCC2)cc1	408619855	NZNGBOJQKMEMFR-UHFFFAOYSA-N	509.628	3.153	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)S(=O)(=O)c1ccccc1	408630321	RTMWVKAALIINFY-UHFFFAOYSA-N	514.991	3.373	0	40	KGAB	
COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1=O	408664349	ZJVKROSLLWTCFX-LBPRGKRZSA-N	513.856	3.043	0	40	KGAB	
Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)cc1	408682293	WNXJOJOALXTTKS-UHFFFAOYSA-N	519.689	3.350	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Br)c1OCC(=O)O	409095119	HGJFSYVTUIGNSV-VGOFMYFVSA-N	502.339	3.299	0	40	KGAB	
COc1cc(C(=O)O[C@H](C(=O)Nc2ccc(C)cc2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O	409377088	GFCQIBJKSYDBMA-RRPNLBNLSA-N	623.567	3.337	0	40	KGAB	
Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)c3cn(C)cn3)C2)cc(C)c1Cl	585284848	JSRUHBPIOSYNID-SANMLTNESA-N	503.043	3.365	0	40	KGAB	
Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)CCN(C)c3ccc(F)cc3)CCO2)ccc1Cl	585286172	NGHJORGUJSXFQV-LJAQVGFWSA-N	561.098	3.455	0	40	KGAB	
O=C(CCC1CCCC1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643580350	CUQLKMXWRMDVRE-IZZNHLLZSA-N	515.695	3.302	0	40	KGAB	
O=C(CN1CCO[C@]2(CC=CCc3ccccc3OCCNC2=O)C1)Nc1ccc(C(F)(F)F)cc1	2037884977	NDZDSOYDLVIHNG-RUZDIDTESA-N	503.521	3.413	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1OC	6074526	DDPTZYXBMHNPLW-HXUWFJFHSA-N	529.594	3.283	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cccc(OC)c1	6631793	UVPBDKIOLLNXJO-QFIPXVFZSA-N	522.606	3.237	0	40	KGAB	
CCc1ccc(N(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@H](C)C(=O)NC2CCCC2)cc1	6822103	KIMZVEYCRHJSKI-GOSISDBHSA-N	506.607	3.400	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)c(C)c3)cc2)c(OC)c1	10313844	VPMWTFVHPZPYRO-UHFFFAOYSA-N	519.601	3.437	0	40	KGAB	
COc1ccc(C)cc1NC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1	12866604	AQDXQSNIMYPFAK-AVRDEDQJSA-N	518.655	3.235	0	40	KGAB	biogenic
CCc1ccccc1NC(=O)CNC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1	12998524	KBPGHISGQGTOCE-UHFFFAOYSA-N	520.655	3.124	0	40	KGAB	
Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)c(C)c1	19941261	CKFGKYARRCSABJ-DIPNUNPCSA-N	527.643	3.201	0	40	KGAB	
CCCCNC(=O)C[C@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3cc(OC)ccc3OC)N2C1=O	20643098	BCOZFKHBRLRTFP-HXUWFJFHSA-N	523.615	3.341	0	40	KGAB	
CC[C@H](c1nnnn1CCc1ccccc1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O	22928479	POLWOFSDJIJGCH-HHHXNRCGSA-N	515.662	3.351	0	40	KGAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCc1ccccc1)c1ccc(O)cc1	38145039	RWGNDQGHWMJMET-QHCPKHFHSA-N	531.594	3.243	0	40	KGAB	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21	59641000	FVEBBLVSLATYCQ-BGBDVBRQSA-N	534.515	3.406	0	40	KGAB	
N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)cc1)C(=O)O	85627494	LROTZSUGDZPWDN-ZDUSSCGKSA-N	525.080	3.348	0	40	KGAB	in-vitro
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N(Cc4ccccc4C)S(C)(=O)=O)cc3)CC2)cc1	100087685	KNWVFWOBKOHXEM-UHFFFAOYSA-N	541.695	3.416	0	40	KGAB	
CCOc1ccc(N2C(=O)C[C@H](N(CCc3ccc(S(N)(=O)=O)cc3)C(=S)Nc3ccccc3)C2=O)cc1	102643615	UXEYAYWIRVDUGF-DEOSSOPVSA-N	552.678	3.306	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223015434	GSZIVCJKDJACEI-CQSZACIVSA-N	532.407	3.047	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223256108	ZJJGCEHBXFXJBR-LJQANCHMSA-N	546.473	3.330	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223921924	JZVYXLKZJQXBQN-FFZOFVMBSA-N	504.425	3.034	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224047967	HUIYZSGQMDXLHM-QHCPKHFHSA-N	533.691	3.236	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)ccc2C)c(C)c1	224220304	APGMQYMKWXLZGA-UHFFFAOYSA-N	545.683	3.472	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2ccc(F)cc2)cc1	224556413	FBDHFLSGJXGOAQ-UHFFFAOYSA-N	527.618	3.178	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225232718	JOKDXMIXCXRYLU-NHCUHLMSSA-N	520.671	3.387	0	40	KGAB	
COc1ccc(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)cc1S(=O)(=O)N1CCCCC1	225246236	QVFBKEQADOVXMW-UHFFFAOYSA-N	523.677	3.363	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)s1	225717968	KKBGAGUSQOEYSU-UHFFFAOYSA-N	539.636	3.008	0	40	KGAB	
CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C	253590172	RAQNTCRNSXYLAH-NBYJZAFDSA-N	638.883	3.296	0	40	KGAB	endogenous,in-man
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	260955261	KJCKTTZOODPXBL-UXHICEINSA-N	517.648	3.212	0	40	KGAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)cc(C(=O)OC)c1	408585239	XZKGFGLXWSTULL-UHFFFAOYSA-N	538.578	3.337	0	40	KGAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)cc1	408922244	YMWDMMUNLJDXCF-UHFFFAOYSA-N	521.592	3.348	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC	409159177	ZFYVASUYCYFSBT-RGDUZTMSSA-N	584.698	3.384	0	40	KGAB	
O=S1(=O)C[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](NCc2ccccc2)C1	575424403	LAIPIEUFXXICMN-BJKOFHAPSA-N	505.061	3.486	0	40	KGAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CN(C)C2CCCC2)CC(=O)N1	643559169	OUFHKBCBKBVSOA-QFIPXVFZSA-N	507.075	3.086	0	40	KGAB	
O=C(c1cn2cc(Cl)ccc2n1)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1	1565556180	YBIQWDPUBQHVDS-AMGIVPHBSA-N	501.974	3.420	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)Cc2ccccc2)cc1OC	786530	WBQCBTSKNNOZPC-UHFFFAOYSA-N	509.628	3.244	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC3CCCCC3)c3ccco3)n2)cc1	888281	BTTKDKHOVSKEIR-RCZVLFRGSA-N	522.606	3.140	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(N)=O	6134931	MECLJQPGDLYLSY-YTFSRNRJSA-N	529.682	3.151	0	40	KGAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)n2nnc4ccccc42)N2c4ccccc4C=C[C@H]32)cc1	8738587	HBMOWCNXOACRIR-POTDNYQPSA-N	519.517	3.087	0	40	KGAB	
COc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1OC	9282095	JLEMYWVHIFAHIW-VWLOTQADSA-N	528.613	3.492	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)ccc1C	13145541	UDEGAERNCVBQGW-KDURUIRLSA-N	523.677	3.076	0	40	KGAB	
CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1	20131539	DIVOBAQAGPPSQG-HXUWFJFHSA-N	512.943	3.141	0	40	KGAB	
CN1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2nnc(SCC(=O)N4CCCC4)n32)C1	20436753	SXJYZTLELJXBBO-UHFFFAOYSA-N	515.064	3.451	0	40	KGAB	
CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2C2=NC(=O)[C@H](CC(=O)N[C@@H](C)C(=O)O)S2)cc1	28158505	AIHVMDXDZWLVQM-RXYZOABWSA-N	508.600	3.386	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)C2CCCCC2)cc1Cl	59837965	XEQFDKSKQNRTTG-UHFFFAOYSA-N	558.122	3.239	0	40	KGAB	
CC(=O)N[C@H]1[C@H](Sc2nnc(COc3cccc(C)c3)n2C2CCCC2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	70712237	QQQQPUYNMIJWOA-LZEBPPIWSA-N	618.709	3.029	0	40	KGAB	biogenic
CCCCCn1c(COc2ccccc2Cl)nnc1S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	79231993	BFVBUCJGJBPILD-GDFOLFDLSA-N	641.143	3.449	0	40	KGAB	biogenic
CCOC(=O)C1=c2s/c(=C/c3ccc(OC(C)C)c(OC)c3)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1ccc(OC(C)C)c(OC)c1	97968632	ODTCEANCKSBLSB-OMXAIKKXSA-N	638.739	3.142	0	40	KGAB	
CC(C)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1	102245675	SNYBDRVXHFRQRW-XMMPIXPASA-N	545.606	3.307	0	40	KGAB	
O=c1cc(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)nc2sc(-c3ccc(Cl)cc3)nn12	102350110	HWQLSORPSIVKBX-UHFFFAOYSA-N	538.001	3.256	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)ccc1C	103012650	AMCIFGVITZPVLA-UHFFFAOYSA-N	563.629	3.217	0	40	KGAB	
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1	104084986	RBOPLZFMSWQCRJ-UHFFFAOYSA-N	546.605	3.291	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(I)cc3)S(=O)(=O)c3ccccc3)CC2)cc1	150440627	MKZOOMLVRBFJEC-UHFFFAOYSA-N	639.537	3.328	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222970439	XNQZHNOQFGDEFQ-GOSISDBHSA-N	571.481	3.391	0	40	KGAB	
COCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223010294	VVFQCVGZGFCNMT-NDEPHWFRSA-N	551.709	3.241	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223173903	NUJVBXDFPSZBSQ-SFHVURJKSA-N	538.066	3.211	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223713341	HUEDWFGCXHYTFE-LJQANCHMSA-N	509.072	3.123	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	223828384	UVPMOSYFJOJXMX-IBGZPJMESA-N	507.628	3.324	0	40	KGAB	
Cc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(=O)(=O)c2ccccc2)cc1Cl	224204208	XFTZVWIXSZGYSO-UHFFFAOYSA-N	566.101	3.289	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225543278	JUESMUITNRKXED-RUZDIDTESA-N	533.650	3.306	0	40	KGAB	
O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226052709	RHDAIBYELUDJFB-UHFFFAOYSA-N	555.722	3.241	0	40	KGAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@@H]3c4ccccc4C=NN23)cc1	229607760	FPVBIUUXEHHGPU-QYOOZWMWSA-N	509.518	3.228	0	40	KGAB	
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(N(C)C)cc3)c3sc(=O)[nH]c3S[C@@H]12	245228733	DOHQHOWTYQATKV-OJWHBJTBSA-N	527.668	3.085	0	40	KGAB	
Cn1c(=O)n(C)c2cc(NC(=O)CN3CCC4(CC3)CCC(C)(C)N(S(=O)(=O)c3ccccc3)C4)ccc21	257250259	JLUHWFLIIRGPRK-UHFFFAOYSA-N	539.702	3.161	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)CC1	408533741	QMDFOYOBOGNUAM-UHFFFAOYSA-N	507.008	3.272	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	408857993	ONDLFAWDWPICBP-XPCGLTFESA-N	538.622	3.308	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408907356	MJPKYOUXMXGRER-NLZIUFDSSA-N	538.622	3.223	0	40	KGAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(SC)cc1)C(C(=O)OCC)=C(C)N=2	408926899	UYKISVWEJNLPHA-GMPUOFRTSA-N	552.674	3.462	0	40	KGAB	
CCOC(=O)[C@H](C)Oc1ccc(Br)cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O	409400300	NYYVGDAPKWPAHI-KPENOIPVSA-N	521.320	3.252	0	40	KGAB	
Cc1noc(C)c1S(=O)(=O)N1CCC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1	618256393	IPDWXTBXJRIFBG-UHFFFAOYSA-N	507.966	3.334	0	40	KGAB	
CCn1nc(C(C)C)cc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](C)NC(=O)C1	643558300	BSUGBTCMGKGWLE-KRWDZBQOSA-N	504.031	3.229	0	40	KGAB	
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(-c3ccccn3)n2C)c1	643912952	DXCPMUSTQPRHQO-NEYJMTCUSA-N	698.887	3.216	0	40	KGAB	
O=C1NC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(CCC(F)(F)F)CC2	1548889622	JFRVXHITTKPEJF-KNQAVFIVSA-N	603.610	3.441	0	40	KGAB	
COCC(=O)N1CCN(Cc2cccc(OCCCN3CCCCC3)c2)C[C@](O)(COc2ccc(C)cc2)C1	2037940803	ATHAOROLDYQBCC-WJOKGBTCSA-N	539.717	3.351	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2236667	CZYPDOIYVLOYOZ-LYFUXTGPSA-N	527.396	3.290	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(O)cc2)cc1	6134209	LPMCXZWBFBYTAQ-OAQYLSRUSA-N	511.604	3.089	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	6488589	GTBNNVHFPITXBK-FNUHDPNESA-N	590.439	3.420	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1	6601435	IJHBEGRGQKYZBT-CVDCTZTESA-N	537.642	3.215	0	40	KGAB	
COc1ccc(OC)c([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)c1	6924616	WNQSAWSNYLWRPL-QHCPKHFHSA-N	567.624	3.017	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1N	12467158	ANMBCQQIVQJGIS-QFIPXVFZSA-N	519.558	3.373	0	40	KGAB	
Cc1cc(=O)c(C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)nn1-c1ccc(Cl)cc1	13097303	UBDOLCLAJKMVSL-UHFFFAOYSA-N	509.994	3.120	0	40	KGAB	
Cc1cc(C(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C2CC2)c(C)n1C[C@@H]1CCCO1	13163471	YBEYHQQUUJSGRG-MMTVBGGISA-N	505.571	3.151	0	40	KGAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	15957759	BTUKPVJEUJJZPY-NVNPJPSRSA-N	520.545	3.122	0	40	KGAB	biogenic
COc1ccc(CNC(=O)[C@@H]2[C@@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NCc4ccccc4)[C@]34C=C[C@@]2(C)O4)cc1	33940001	TXRSHIDRZUWVSK-RJYZMNFBSA-N	531.653	3.215	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCN(C[C@H](O)COc3ccc(Oc4ccccc4)cc3)CC2)cc1OC	44980793	GNMIXMHUISGPPH-NRFANRHFSA-N	528.627	3.242	0	40	KGAB	
COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccc(OC)c2OC)cc1	100337051	FBYJLZUFRVTTIG-SKCUWOTOSA-N	587.633	3.305	0	40	KGAB	
COc1cc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc(OC)c1OC	100343356	JHWYLSRRMMONHO-UHFFFAOYSA-N	546.540	3.028	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(OC)ccc21	100877058	JRVBSVVWLCMZAI-DQSJHHFOSA-N	551.646	3.373	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCN(Cc2cc(=O)n3nc(-c4cccs4)sc3n2)CC1	102350376	QBMPOHQPNYKAAI-UHFFFAOYSA-N	538.076	3.048	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223101049	JKIXSXHEKZUSBL-AREMUKBSSA-N	553.681	3.246	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223422478	FUPWOAUEKPPUQV-AREMUKBSSA-N	539.654	3.453	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224568366	RWHGWEXZXDXREA-XMMPIXPASA-N	503.665	3.349	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224774437	GOTOOHBIICFDJH-KRWDZBQOSA-N	518.035	3.351	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224832793	BPXBIJOAVWKFDA-IBGZPJMESA-N	519.639	3.467	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225175302	JVWWXPPGECSXDM-QFIPXVFZSA-N	503.665	3.412	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	225424907	NPJOGSXKUFZLKQ-LJQANCHMSA-N	513.591	3.193	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1	260731475	FFQMWFXEUXXFJH-QDPGVEIFSA-N	563.676	3.249	0	40	KGAB	
Cc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260776953	YIFZVVXGKMWIQZ-HXUWFJFHSA-N	517.648	3.212	0	40	KGAB	
CN(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(Br)cc1	260825598	IBZMUDHIDYDMTC-XMMPIXPASA-N	572.481	3.223	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	260981022	OCSCBMZRYZHIQN-MSOLQXFVSA-N	510.056	3.447	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261083359	RRNQTXHGPBWVRA-SJORKVTESA-N	524.039	3.167	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408835512	XMFXVDLKPLETNQ-DLBLZJNESA-N	506.580	3.122	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408920000	GEKNTUGEDICVOX-VVNKCDPRSA-N	536.606	3.324	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035026	RQFYUXSBJBZUEJ-JDDNKDTNSA-N	605.463	3.104	0	40	KGAB	
Cc1ccc(C(=O)COC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1C	409175185	WZLTYTLQBXQRQT-IBGZPJMESA-N	526.394	3.436	0	40	KGAB	
COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OC	409207194	SZOSOUDUDINYCL-OCKHKDLRSA-N	640.408	3.298	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)c(Br)cc1OCC(=O)O	409233153	RBQLNQYHIJILRE-GIJQJNRQSA-N	546.374	3.405	0	40	KGAB	
COCC(=O)N1C[C@H](CC(C)C)N(C(=O)/C=C/c2ccc(Cl)cc2Cl)CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)C1	643551404	JLOYDLLOWLQMPX-BNICSSRHSA-N	589.557	3.272	0	40	KGAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(Cl)c(C)c2)CC(=O)N[C@H](CC(C)C)C1=O	643579170	SHKIWGXZFLQELI-LOSJGSFVSA-N	587.117	3.104	0	40	KGAB	
O=C1NC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1cccnc1)CC2	1548889058	FQAPRCFJQZNPEP-BVAGGSTKSA-N	598.672	3.084	0	40	KGAB	
O=C1NC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1ccccn1)CC2	1548890549	SOBPTTQSZXYYLO-BVAGGSTKSA-N	598.672	3.084	0	40	KGAB	
COc1ccc(-c2coc3cc(O[C@H](C)C(=O)O[C@H](C)C(=O)O)cc(O[C@H](C)C(=O)O[C@@H](C)C(=O)O)c3c2=O)cc1	2060993754	MKZQAVAJLTZSEG-QKPAOTATSA-N	572.519	3.036	0	40	KGAB	
COC(=O)C1=Cc2c(OC)cc(OC)c(OC)c2[C@@H](c2cc(OC)c(OC)cc2OC)[C@@H]1C(=O)OC	1614299	YHZOHVLWMUBGAD-FYYLOGMGSA-N	502.516	3.229	0	40	KGAB	
C[C@@]12CC[C@@H](OC(=O)Nc3cccc(F)c3)[C@@](C)(CO)[C@@H]1CC[C@@H](O)[C@H]2CC(=O)N1CCC[C@H]1CO	4236753	GVXYEWIHHPJOLI-HGGXSKBVSA-N	506.615	3.302	0	40	KGAB	biogenic,in-vitro
COc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1	6409437	YHFVQGFQRKTVIY-SFHVURJKSA-N	500.602	3.220	0	40	KGAB	
O=c1/c(=C/c2cc(I)cc(I)c2O)sc2nc3ccccc3n12	6446973	IYBZVNSCXKSZGG-MLPAPPSSSA-N	546.127	3.372	0	40	KGAB	
COC(=O)C1=Cc2cc(OC)c(OC)c(OC)c2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]1C(=O)OC	8655471	IMZGATWONIEBEF-CTNGQTDRSA-N	502.516	3.229	0	40	KGAB	
CCOc1ccc([C@@H]2NC(=O)NC(CS(=O)(=O)c3ccc(Br)s3)=C2C(=O)OC)cc1	9319425	FKYQPVZEXZNAJP-KRWDZBQOSA-N	515.407	3.164	0	40	KGAB	
Cc1ccc([C@H](C(=O)NCCC(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)o1	12479976	AVRGRYDFQXSJHK-XUZZJYLKSA-N	512.586	3.292	0	40	KGAB	
CCN(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1cc(F)ccc1OC	16678311	WAFVXIYXDUUSQX-UHFFFAOYSA-N	503.518	3.213	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(O)c1	17433601	AKHHGEIBPFQUPI-RSXGOPAZSA-N	548.550	3.394	0	40	KGAB	
Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1C	19826642	QJQLYCFURFHEGE-SQHAQQRYSA-N	513.646	3.218	0	40	KGAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc(OC)cc1	20636972	IEKCPONHVRMGGF-SFTDATJTSA-N	504.509	3.242	0	40	KGAB	
CCOC(=O)[C@H](CSC(=O)C(C)(C)CO[N+](=O)[O-])NC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1	34060060	ODQQORJZZXWNKI-YWZLYKJASA-N	506.577	3.494	0	40	KGAB	biogenic
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1OC	38145752	OKWKGKJOCRGRMZ-NGQVCNFZSA-N	586.649	3.477	0	40	KGAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1	57595025	JSXFLSTVMVKJKR-QFIPXVFZSA-N	512.611	3.041	0	40	KGAB	
Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1	59853533	DOHNRJYYOBHWTK-UHFFFAOYSA-N	529.640	3.210	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)c(C)c1	100343336	XBVZPFFBTDRONU-UHFFFAOYSA-N	534.598	3.476	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	100534434	DWGNLUPSJMJNNZ-VMOHIOPYSA-N	559.438	3.284	0	40	KGAB	
COc1ccc(-c2csc(NC(=O)[C@@H](NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)C(C)C)n2)cc1OC	102777858	JENGZHSRRVXMNT-DEOSSOPVSA-N	588.708	3.241	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222930039	ZUKQOFVKZDULCF-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223075975	GMJIDIOIFNIGMW-GOSISDBHSA-N	524.481	3.403	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223259789	RCNWZVGEKUOCNQ-UODIDJSMSA-N	501.627	3.412	0	40	KGAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223465438	KOOOJLOFYOTPDZ-AREMUKBSSA-N	523.655	3.486	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)ccc2C)cc1C	224219419	FVGSSDLDIWIHCU-UHFFFAOYSA-N	545.683	3.472	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	225504807	SQJRHJNGGJNDSK-SANMLTNESA-N	507.656	3.456	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225604900	BCHCRFVVRBUVMV-AWEZNQCLSA-N	512.415	3.080	0	40	KGAB	
CCN(CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1)S(=O)(=O)c1ccc(Br)cc1	226054348	CZNAFXNRGFLCTK-UHFFFAOYSA-N	524.466	3.153	0	40	KGAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)C1	260752087	XJAVCYVCSGOYCM-KRWDZBQOSA-N	544.095	3.337	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	260881698	BZZYXHATPSSKTO-CYFREDJKSA-N	519.664	3.192	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260899519	OFPUQGVOWPMZTD-GOSISDBHSA-N	554.507	3.413	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260990415	PWYNQNDZUHQMPD-UXHICEINSA-N	501.649	3.296	0	40	KGAB	
O=C(O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1I	408552720	UXZHEACOIQZBRC-NTUHNPAUSA-N	642.209	3.018	0	40	KGAB	
COc1ccc(OC)c(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1	408679243	GJNIKSGXDRAXKM-RGTJVVRQSA-N	540.572	3.466	0	40	KGAB	
CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2	408934841	DJGLFMBTJRARDF-BCGDRIGESA-N	508.596	3.214	0	40	KGAB	
COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OC	409198276	BKVDGIODZJWOTI-CHHVJCJISA-N	563.366	3.087	0	40	KGAB	
CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)ccc1OC	409201009	ULPAUZPJANLCCL-KQWNVCNZSA-N	539.610	3.022	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)ccc1OCC(=O)N1CCOCC1	409351624	VBRJWEJTNGSVFZ-BKUYFWCQSA-N	637.452	3.212	0	40	KGAB	
COc1cc([C@@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1c(C)cc(Br)cc1C	409375558	MMTLDSVCMANPCY-INIZCTEOSA-N	500.353	3.268	0	40	KGAB	
COc1ccccc1NC(=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	409389396	YMUUUETYFMIFJT-SXOMAYOGSA-N	639.566	3.037	0	40	KGAB	
COc1ccc(CN2CCOC[C@](O)(COc3cc(F)cc(F)c3)C2)cc1OCCCn1ccnc1	585285946	FNYRWIXUZZLLMO-SANMLTNESA-N	503.546	3.281	0	40	KGAB	
O=C(c1cnc2ccccc2n1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578978	OHGMPZFFWUGNQS-WUFINQPMSA-N	546.668	3.193	0	40	KGAB	
O=C(c1ccc2cc[nH]c2c1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643580899	XUTYVZPAEPFGFP-RRPNLBNLSA-N	534.657	3.127	0	40	KGAB	
CCOc1ccc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1	933260	XUHLRSZMLLGYEX-JOCHJYFZSA-N	510.678	3.486	0	40	KGAB	
CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1	12568399	RGSPBEOAILLDJF-UHFFFAOYSA-N	517.629	3.438	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N[C@H](C)CCc2ccccc2)c1	12586713	NOZLNRJQJPPBNE-GOSISDBHSA-N	512.584	3.496	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)cc1	12703791	HAWBFMKJVNXIBQ-RCZVLFRGSA-N	506.607	3.358	0	40	KGAB	
Cc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)cc1	13119699	DQHVTYNEEWIYQB-FQEVSTJZSA-N	516.641	3.061	0	40	KGAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2ncnc3sc4c(c23)CCC4)c(=O)[nH]c1=O	13134770	YKNZTIVHRUGNOF-UHFFFAOYSA-N	502.666	3.194	0	40	KGAB	
O=C(NCCN1CCOCC1)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F	19832148	MEJDOGDZULECGQ-YPMHNXCESA-N	508.364	3.429	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)sc(C)c1C	25394331	XKMYJGPNZWKOEX-QGZVFWFLSA-N	518.613	3.441	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC	59834239	ZOANDAAAILKBDW-NRFANRHFSA-N	542.610	3.336	0	40	KGAB	
CCCCCCOc1ccc(N2C(=O)C[C@H](N(CCc3ccc(S(N)(=O)=O)cc3)C(C)=O)C2=O)cc1	84425457	ZGUGYMYZCNPIKU-DEOSSOPVSA-N	515.632	3.016	0	40	KGAB	
COc1ccc([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)cc1OC	100872260	MGJGEPWBAAEUCU-DYYJYSCJSA-N	558.678	3.426	0	40	KGAB	
COCCCNC(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(Cc3ccccc3F)c2=O)cc1	102524246	LDQYIEATAVMQFN-UHFFFAOYSA-N	535.572	3.182	0	40	KGAB	
C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	103129716	DVPLHOMBECVQKI-HNNXBMFYSA-N	523.596	3.430	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1	140117817	UFHPCPKDGYSULG-VWLOTQADSA-N	550.618	3.477	0	40	KGAB	
CCOCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222966348	GAUKYYDLKPMDOG-NRFANRHFSA-N	545.702	3.029	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223116542	KLEPGLWOOFMEJW-AREMUKBSSA-N	540.661	3.215	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223299660	PSRCKOFASLNYRM-IBGZPJMESA-N	546.473	3.330	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223567544	ZKJOEYXUCJYAIA-QGZVFWFLSA-N	510.454	3.077	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223809831	DEKCIQJCWXSEKB-FQEVSTJZSA-N	501.649	3.246	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224180141	FDERYIUTOVSRCI-QHCPKHFHSA-N	529.659	3.356	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224226565	XLYOWHNZUUXQJA-SFHVURJKSA-N	522.067	3.498	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224551546	DUNUDAWCGDISDS-DEOSSOPVSA-N	559.685	3.099	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224616460	SPPNHWCFVXXKGS-VWLOTQADSA-N	515.676	3.370	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224843459	JICVBHSKMASKBZ-GOSISDBHSA-N	515.607	3.227	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	225579340	LNPLXUASEWNYGA-SANMLTNESA-N	507.656	3.456	0	40	KGAB	
CCN(CC)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N([C@H](C)C(=O)O)C(=O)[C@H]54)[C@H]23)cc1	245229105	NICFSLOKLZZXOT-ITRFQWEHSA-N	527.668	3.229	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260756011	DUTQVQHDHNBLDE-HXUWFJFHSA-N	501.649	3.246	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	260927871	HFJFLFLBBXOXKT-CVDCTZTESA-N	547.674	3.302	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260929635	WMSQQXJNCUQBLM-OAQYLSRUSA-N	503.665	3.002	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(I)cc3)C2)cc1OC	408551776	IWPAYGMOCDSDRB-CQSZACIVSA-N	530.384	3.348	0	40	KGAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1)Nc1ccc(Br)cc1	408580925	RWSRLYNWKZNBQW-KKSFZXQISA-N	516.392	3.115	0	40	KGAB	
O=C(CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O)Nc1ccc(F)cc1	408962730	TZFKPCPQROCAPK-XKZIYDEJSA-N	522.558	3.314	0	40	KGAB	
CSc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1	409026267	KJZLIXWFNGWQQF-HSZRJFAPSA-N	531.681	3.111	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)O)cc4)c(=O)n32)cc1	409079485	BLDOPWPJESKTPS-WWFXOLRUSA-N	555.612	3.346	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409094882	GMFFDIIEUAIHAT-KEQCBNTKSA-N	551.665	3.138	0	40	KGAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)N5CCOCC5)cc4)c(=O)n32)c1	409165665	ANOGDWZXQZVREZ-URFJJRPFSA-N	624.719	3.120	0	40	KGAB	
COc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(OC)c2)[C@H](OC(=O)c2cccc(OC)c2)C(=O)O)cc1	409375905	QPKDHFLVLZTOSD-GOTSBHOMSA-N	523.494	3.187	0	40	KGAB	
CC(=O)N1CCN(Cc2cccc(OCCn3nc(C)cc3C)c2)C[C@@](O)(COc2ccc(C)cc2)C1	585273596	SMMCIIIHZLWXQJ-LJAQVGFWSA-N	506.647	3.362	0	40	KGAB	
CS(=O)(=O)N1CCC([C@H]2CCCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)CC1	643558461	MGUGJAABMRTPMM-HHHXNRCGSA-N	588.815	3.043	0	40	KGAB	
CC(=O)O[C@H]1C=C[C@@](C)(O)C(=O)[C@H](C)CC=C[C@H]2[C@H](O)C(C)=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]132	936069299	NAIODHJWOHMDJX-JUURYSIASA-N	507.627	3.061	0	40	KGAB	in-vitro
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc(OC(C)=O)c4)c(=O)n32)cc1	1250351	ISKOHGRYYXFEPN-YMSBRDKKSA-N	506.580	3.121	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc(OC)c4OC)c(=O)n32)cc1	1251971	CQKLTZUKVLMVEH-CVGPFBNFSA-N	508.596	3.213	0	40	KGAB	
COc1cc([C@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc(Br)c1O	1317700	DSIFNOXVZSIWPY-IYOUNJFTSA-N	505.312	3.432	0	40	KGAB	
CCOC(=O)CNC(=O)[C@H](CSCc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C	5707237	JQCSDVAJWWQABJ-UPVQGACJSA-N	529.659	3.035	0	40	KGAB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)NCC(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	9033625	QQJIMUGEOPHCDF-FPYSFBFNSA-N	541.689	3.028	0	40	KGAB	biogenic
COc1ccc(Br)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(Br)ccc2OC)[C@@H](C)C1	11853145	NVRNJQDBJWPESF-ZDUSSCGKSA-N	598.335	3.313	0	40	KGAB	
O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1	12657651	WKIRTFLRZGIEOW-UHFFFAOYSA-N	511.691	3.279	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N(Cc3cccnc3)Cc3ccco3)cc2c1	57608811	WZZIIUKVTJPJOG-ZEQKJWHPSA-N	527.585	3.482	0	40	KGAB	
O=C(COC(=O)[C@H](CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1	101149943	RELZCPLXVHKVGF-GAOVZYKHSA-N	591.060	3.219	0	40	KGAB	
CCN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)[nH]c(=O)n(-c2ccc(I)cc2)c1=O	101367084	NQUWCKLLYRZAOF-FQEVSTJZSA-N	528.350	3.285	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C[C@H](NC(C)=O)c2ccccc2Cl)c1	102797644	NMOZRLQWNSZKTH-QFIPXVFZSA-N	537.082	3.413	0	40	KGAB	
COc1ccc(NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c(S(=O)(=O)N2CCCCC2)c1	102924854	UHBKRJRCIYXCHL-UHFFFAOYSA-N	589.161	3.353	0	40	KGAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)C1	222625124	GHCRXIPZVAXKHG-LJQANCHMSA-N	503.596	3.039	0	40	KGAB	
C[C@@H](C(=O)NCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222777907	RWLUSHHDIBERET-QFIPXVFZSA-N	586.110	3.473	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)c1	222805846	KVCWWMRQEVBPCF-UHFFFAOYSA-N	521.592	3.169	0	40	KGAB	
COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(SC)c(C(=O)N4CCCC4)c3)n2)cc1OC	223607429	UMGNZUPVUZSCKR-UHFFFAOYSA-N	518.617	3.190	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC	224656919	LMPBSLWSRTZXPE-FQEVSTJZSA-N	531.675	3.336	0	40	KGAB	
CCS(=O)(=O)N(C)c1ccc(C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	260825746	JUYGVXCRNNWKSY-RUZDIDTESA-N	507.612	3.239	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	260873191	BGMRWIFMIKQTSW-JPYJTQIMSA-N	507.628	3.322	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260938892	IKSUCLFCFJGEBI-WOJBJXKFSA-N	519.664	3.192	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(I)c1OCc1cccc(F)c1	408549117	PJOREBHRTIUJTC-RQZCQDPDSA-N	554.312	3.474	0	40	KGAB	
NC(=O)C[C@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21	408659699	PCCQCGAEUZESTJ-RGMHLAMDSA-N	595.410	3.389	0	40	KGAB	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1	408700710	KRQRAGGWMOEFEJ-UHFFFAOYSA-N	543.686	3.292	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc2c(c1)OCO2	408704086	JLUDSZASJMQDMG-UHFFFAOYSA-N	537.660	3.165	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408910657	XMXNDBYWPAPPAU-XPCGLTFESA-N	538.622	3.223	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	408923547	FXTXWQMFXDTEGA-JUTHHCEFSA-N	650.491	3.437	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409030883	FPGZERIPKDRVEM-GOWBIRFASA-N	617.076	3.116	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409169301	PGNSCAYKQVKSEX-FWESEHMYSA-N	618.756	3.122	0	40	KGAB	
CC(=O)N1CCN(Cc2ccc(OCCCN3CCCCC3=O)cc2)C[C@](O)(COc2ccc(C)cc2)C1	585280356	NEGDPRKNXNXGKZ-SSEXGKCCSA-N	523.674	3.251	0	40	KGAB	
COc1ccc(CN2CCC(N=c3nc[nH]c4sc(C(=O)N5CCOCC5)c(C)c34)CC2)cc1Cn1cccn1	585292652	MPCXWUHZTFPWJY-UHFFFAOYSA-N	561.712	3.224	0	40	KGAB	
CCOC(=O)[C@H](CCc1ccccc1)N/C(CCCCNC(=O)C(F)(F)F)=C(/[O])N1CCC[C@H]1C(=O)O	1560407490	HKYGVDCAZWBQBE-PMACEKPBSA-N	528.548	3.138	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3O)c(=O)n2[C@H]1c1cccs1	2278916	YXLSGUOIYJINBE-VUZIPCMWSA-N	535.441	3.337	0	40	KGAB	
COc1cc(Cl)c(C)cc1NC(=O)COC(=O)/C=C/c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl	3379177	RMRAOGGOMCYUPH-NNTXTVRGSA-N	516.403	3.370	0	40	KGAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1	6860599	PILQFNQOUMENQU-GCJKJVERSA-N	525.606	3.209	0	40	KGAB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1	6924490	CADYQINUXADCQM-XMMPIXPASA-N	561.620	3.252	0	40	KGAB	
CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1	12486321	PBSHHZKRFKFHNO-JYFHCDHNSA-N	503.555	3.282	0	40	KGAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	12528902	WHBSDYFWQRVQNY-GOSISDBHSA-N	511.575	3.083	0	40	KGAB	
C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1	12635356	XUZGHXHZJWXCHC-AVRDEDQJSA-N	513.616	3.389	0	40	KGAB	
CCN(CC)CCCN(C[C@H](O)COc1ccc(C(C)=O)cc1)C[C@@H](O)COc1ccc(C(C)=O)cc1	12697489	JJCFWNXLYIJSID-MKPDMIMOSA-N	514.663	3.305	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1	13137195	OCWPNIDZCXAMOW-HSZRJFAPSA-N	523.611	3.216	0	40	KGAB	
COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)cc1	20454072	AGIKCRYXBRSTTQ-UHFFFAOYSA-N	520.585	3.233	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1	34921208	SGNHMOIAQMRHFS-YJADQXIJSA-N	507.568	3.494	0	40	KGAB	
CC1(C)O[C@@H](C2CCN(S(=O)(=O)c3ccccc3Br)CC2)[C@H]2C[C@H]1C[C@H](O)[C@@]2(C)O	100277519	JVKYEVOXNSBMFL-OMDNBMQFSA-N	502.471	3.165	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)c(OC)c4)c(=O)n32)cc1OCC	100306407	CJHPWHVTLJHFJY-QARYAGPDSA-N	566.632	3.140	0	40	KGAB	
COC(=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	100708580	UOMIWYOFPVNLLJ-AMCKHAKVSA-N	532.662	3.407	0	40	KGAB	
CCCCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)c(NC(=S)NC(=O)c2ccco2)c1	102935728	CXUCAYPOEDLMSP-UHFFFAOYSA-N	549.656	3.205	0	40	KGAB	
CCOC(=O)C1=c2s/c(=C/c3ccc(C)cc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@H]1c1ccc(C)cc1	103634379	GOPJXWHWLXBUFC-GRBCXPRBSA-N	572.708	3.425	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(I)c1OCC(=O)O	106756069	HPTDHMHWQVVHHN-YBEGLDIGSA-N	574.393	3.202	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222465748	NVZPPUBRYLDCEV-SIKLNZKXSA-N	519.664	3.192	0	40	KGAB	
C[C@@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222701364	GALIRJGDKONUEB-QFIPXVFZSA-N	586.110	3.473	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	223035700	METQDZPXMVXDRG-IBGZPJMESA-N	503.665	3.356	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223795871	FUHUVIVLEKRIFR-AWEZNQCLSA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224283678	QALLBYVTRMECRM-FQEVSTJZSA-N	526.055	3.067	0	40	KGAB	
COc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC	224286232	GWZRYDNSDWRLMR-UHFFFAOYSA-N	617.746	3.187	0	40	KGAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	224570566	WGKPUHUXNPETIN-UHFFFAOYSA-N	550.519	3.140	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225687261	WPWVJSLXEPQQCT-GOSISDBHSA-N	524.481	3.200	0	40	KGAB	
S=C(NCC1(c2ccccc2)CCOCC1)Nc1nc(Sc2ncccn2)cc(N2CCOCC2)n1	225993431	PASTWTHQRGAENS-UHFFFAOYSA-N	523.688	3.289	0	40	KGAB	
COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	229927263	DPARYAMXKANGKR-CBUXHAPBSA-N	502.498	3.116	0	40	KGAB	
CCOC(=O)C[C@H]1C(=O)NCCN1C[C@@H]1C(=O)C2(c3ccccc31)N(Cc1ccccc1)CCN2Cc1ccccc1	230176102	ZCTSFEOWFIXHEF-JDXGNMNLSA-N	566.702	3.277	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260950317	SJNVMCIPQBBBRT-LJQANCHMSA-N	507.628	3.098	0	40	KGAB	
COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cc(Cl)c(Br)cc2C)CC1=O	408663602	YTZYCUJEBRFVFT-ZDUSSCGKSA-N	538.782	3.095	0	40	KGAB	
NC(=O)c1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1	409002934	COMZWAAGBLXOCK-UHFFFAOYSA-N	516.417	3.420	0	40	KGAB	
Cc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccccc2)cc1	409023126	LDMRXFVOULKYLM-UHFFFAOYSA-N	507.612	3.263	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C3\C(=O)N(C)c4ccccc43)c2=O)=N1	409121242	UBBIHYLKRXPSAJ-VFJWVMJUSA-N	512.616	3.282	0	40	KGAB	
CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O	409167799	NIOZPOKMJQUGQE-CXUHLZMHSA-N	522.295	3.490	0	40	KGAB	
COc1cccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccc(OC)c(OC)c3)cc2)c1	409194725	LRVGEEQIDQKPLU-UHFFFAOYSA-N	500.573	3.251	0	40	KGAB	
CCc1nccn1CCOc1cc(CN2CCOC[C@](O)(COc3cc(F)cc(F)c3)C2)ccc1OC	585287239	LGVSANLVPDGBHJ-MHZLTWQESA-N	517.573	3.454	0	40	KGAB	
O=C1NC2(CCOc3cc(-c4ccccc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(C(=O)NCc1ccccc1)CC2	1548889370	GNBGBPIZXXNXFC-SXOMAYOGSA-N	604.729	3.121	0	40	KGAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)ncn1	1774948	MDXKUQPJZVHCDV-UHFFFAOYSA-N	545.643	3.103	0	40	KGAB	
COC(Cn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1)OC	3220380	HELLRPCITXGYPU-UHFFFAOYSA-N	533.676	3.162	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC[C@H](N)C(=O)O)c(=O)cc1[C@@H](N(C)N=O)CC2	8740218	YQWRAPKMQMAMIT-ICSRJNTNSA-N	514.579	3.334	0	40	KGAB	biogenic
COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2)cc(OC)c1OC	11852254	GGCAYDTZTQBEMJ-UHFFFAOYSA-N	540.627	3.410	0	40	KGAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1C	12473273	NWKJWMJQAQUBTI-SIKLNZKXSA-N	525.606	3.263	0	40	KGAB	
COc1ccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCCCC1	13148657	WONVEVHUDXDSLV-OAQYLSRUSA-N	521.661	3.052	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)cc2c1	19940339	VKVVZFAYXZJZRE-IGKIAQTJSA-N	513.646	3.218	0	40	KGAB	
C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)c1ccc(Br)cc1	20023139	QZVHZJLXGLISTM-AWEZNQCLSA-N	517.829	3.380	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H](c2ccco2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(OC)c2)cc1	38145852	UFJORIQPUJUNFP-JOCHJYFZSA-N	535.582	3.139	0	40	KGAB	
COc1cc2cc(CN(Cc3ccc(C)cc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2cc1OC	57640410	XNNBUGCKBYJDJR-QFIPXVFZSA-N	504.591	3.222	0	40	KGAB	
COc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1S(=O)(=O)NCc1ccccc1	59852301	MWWXFKDYSBPQEL-UHFFFAOYSA-N	557.694	3.278	0	40	KGAB	
CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712386	WYUAOZWPLYOBBN-PCEYSVKOSA-N	533.588	3.335	0	40	KGAB	biogenic
CCOC(=O)C1=C(CN(Cc2ccc3c(c2)OCO3)C(=O)c2ccncc2)NC(=O)N[C@@H]1c1ccc(OC)cc1	98008902	NUGNSVBDYRNRNO-AREMUKBSSA-N	544.564	3.333	0	40	KGAB	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)cc2)C1	103038243	JGIAPZJPAZRJCH-LJQANCHMSA-N	534.704	3.210	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222484829	LQQYOOULKKJAAP-XXBNENTESA-N	529.659	3.342	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222844536	DVKWBRRZLYRQSE-DEOSSOPVSA-N	561.701	3.345	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	222847741	LOFHLMLLOQZKIE-NRFANRHFSA-N	599.706	3.470	0	40	KGAB	
CC[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O	224747706	CKTNAJFMDFQNIN-OAQYLSRUSA-N	510.056	3.042	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224751572	GFGRPMXXBYCNTJ-QHCPKHFHSA-N	507.628	3.180	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225171556	JIUOESQLIQUAJJ-SFHVURJKSA-N	515.607	3.227	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225479197	HGHHTOOVFBDMKI-NZQKXSOJSA-N	531.675	3.336	0	40	KGAB	
CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CN2CCOCC2)CC[C@@H]1Oc1cccc(Br)c1	257300190	RTGPMLMAZCLLSF-DHLKQENFSA-N	544.490	3.426	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	261003422	SCXZPFAAKDYHGD-MBSDFSHPSA-N	507.628	3.322	0	40	KGAB	
Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)c1	408654547	KCDVPMDQCRXFAB-OAHLLOKOSA-N	522.783	3.395	0	40	KGAB	
COC(=O)c1ccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408676025	CNNCNNNQGWPLBZ-HSXQVLTLSA-N	538.556	3.236	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408690586	WAIBEQNOHGGRTO-DYGZNBHYSA-N	508.958	3.249	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409160830	JJICHJGJUHZXSP-PIJNJCDPSA-N	574.703	3.246	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409387320	IJOSPJFCYCEXQL-ITXYEPDCSA-N	653.713	3.233	0	40	KGAB	
CCc1nccn1CCOc1ccc(CN2CCOC[C@](O)(COc3ccc(F)c(F)c3)C2)cc1OC	585281510	KQFZLTPASOEWSS-MHZLTWQESA-N	517.573	3.454	0	40	KGAB	
CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)C2(c3cccc(F)c3)CCCC2)CCCCOC[C@@H](O)[C@H]1O	643586365	YSFLPEWBJJVQPH-KUXCXQDQSA-N	550.712	3.277	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)sc(C)c1C	3362155	VLNRNASKMUJIPT-LBPRGKRZSA-N	502.998	3.044	0	40	KGAB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(O)cc2)c1	6134203	PNOMGMCIPQVUDJ-JOCHJYFZSA-N	541.630	3.097	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cccnc1)Cc1ccco1)OCO3	6445109	JDRTWJOYRSVTFD-LVXARBLLSA-N	541.568	3.202	0	40	KGAB	
O=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1)NCCOc1ccccc1	8445202	ADMDTYONSSKIIE-UHFFFAOYSA-N	608.750	3.185	0	40	KGAB	
CC(C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O	8790511	LFVHVVWRGMVCMW-SFTDATJTSA-N	501.624	3.172	0	40	KGAB	biogenic
CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(Br)cc3)C2=O)cc1	14110835	CFYJIPXTMXOLOS-HSZRJFAPSA-N	501.381	3.337	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2cc(C(=O)OCC(=O)N[C@H]3CCCc4ccccc43)ccc2Cl)C[C@@H](C)O1	16044379	KFIUPJFSEHTTRV-JKSBSHDWSA-N	521.035	3.489	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)cc1OC	16227518	IZUMMYHFGVPXPO-UHFFFAOYSA-N	509.628	3.244	0	40	KGAB	
Cc1cccc(NC(=O)CSCC(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1	23078952	PFMMYGWEQNYZBZ-UHFFFAOYSA-N	523.659	3.227	0	40	KGAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Oc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)C1=O	32991088	LHQGBTLVVDUBKU-SANMLTNESA-N	507.568	3.274	0	40	KGAB	
CCCCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)nnc1[C@H](CC)N(C)C	38151095	ZKMJRPPMUHAAQX-FQEVSTJZSA-N	538.740	3.151	0	40	KGAB	
COc1ccc(OC[C@H](CN(C)C2=NS(=O)(=O)c3ccccc32)OC(=O)c2ccccc2OC)cc1	59483523	CMSIYFBGZCTOIN-FQEVSTJZSA-N	510.568	3.389	0	40	KGAB	
Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc3)CC2)c1	59853220	WMXOUZSQJZHAEF-UHFFFAOYSA-N	528.656	3.371	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C)oc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	85866947	VPFJKBXPAREIHK-NBUBIBOFSA-N	640.594	3.002	0	40	KGAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1	101110548	MYLAWIQSDXQQPT-YRIIQKNPSA-N	538.535	3.400	0	40	KGAB	
O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1	102910701	UHQRCKORNOJZID-UHFFFAOYSA-N	533.454	3.452	0	40	KGAB	
COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)S(C)(=O)=O	215928290	IQAVOLLVPGBWQH-HNNXBMFYSA-N	539.035	3.338	0	40	KGAB	
Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)NCCSc1nc(-c2ccccc2)n[nH]1	222759721	GKHVWDGIAGBKHP-UHFFFAOYSA-N	503.650	3.002	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222852584	RMJUKULGNDHSAS-IBGZPJMESA-N	543.617	3.202	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223036082	SDNHDKUPQKBHRM-KRWDZBQOSA-N	510.056	3.447	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223172341	NUPMCJWIEKZOKE-IBGZPJMESA-N	577.872	3.264	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223856214	NAEUPPMVEHLGCB-UHFFFAOYSA-N	532.590	3.414	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223867347	MTLSHZGFGSJVNH-INIZCTEOSA-N	500.448	3.476	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223951805	HCZUUJKEWQCJIW-INIZCTEOSA-N	558.484	3.474	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Cc1ccccc1Cl	224141265	FOMCDBOKTYSYTA-UHFFFAOYSA-N	514.069	3.305	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225375239	VTGHXHGPFLFVRJ-NHCUHLMSSA-N	503.665	3.428	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2)cc1	225518273	PLGSFTYLAXZXBE-HXUWFJFHSA-N	505.662	3.209	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260755864	DPMFBGPAFJCEDI-HXUWFJFHSA-N	503.665	3.410	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260918015	SGQMVRUQWBUURX-UXHICEINSA-N	517.648	3.294	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	261094532	USGHVSCQUWZYKR-QGZVFWFLSA-N	510.056	3.447	0	40	KGAB	
CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OCC	408552031	RLOIETMLNBPZAB-VCHYOVAHSA-N	541.420	3.448	0	40	KGAB	
O=c1/c(=C/c2ccc(CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccccc3)o2)sc2n1CCN=2	408826982	DXILRINMUGOQPL-HMAPJEAMSA-N	514.028	3.009	0	40	KGAB	
O=C(O)COc1c(I)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1I	409020675	RZCHIVILIODZHP-RIYZIHGNSA-N	590.111	3.457	0	40	KGAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409388808	NQXUQIRIJDLAFR-NPJIAGGLSA-N	561.660	3.332	0	40	KGAB	
COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)Cc2ccc3c(c2)OCCCO3)Cc2ccccc21	643566555	ZZWNAORYLRADFS-UHFFFAOYSA-N	551.684	3.283	0	40	KGAB	
CN1CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCCCc2ccccc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643574850	VBKZFUDKUDMUGS-SMXONETASA-N	703.840	3.230	0	40	KGAB	
Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C](N)C1	1560405362	NQWSVMKNDQAGAA-NRFANRHFSA-N	531.062	3.131	0	40	KGAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1Cl	1819032	UNUFEFGDNSZXOU-IGSWSUAKSA-N	557.024	3.012	0	40	KGAB	
CN(C)c1nc(N(C)C)nc(N(C#N)[C@H](NC(=O)COc2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)n1	1884798	BDDZKDCTAKJDHD-AWEZNQCLSA-N	556.669	3.489	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccccc4)CC3)cc2c1	19940651	BPEBUEULCZNWMG-NDEPHWFRSA-N	521.625	3.479	0	40	KGAB	
CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(OC)cc4OC)N[C@@](CCSC)(C(=O)OC)[C@@H]3C2=O)cc1	20150723	FHLHEYADKGFOLS-RNLGNXJRSA-N	528.627	3.218	0	40	KGAB	
O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	22926592	LCZPXZCLFIKHDX-UHFFFAOYSA-N	506.525	3.027	0	40	KGAB	
O=C(c1ccc(Cl)cc1)c1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	26571130	UVGIWMMAGJNXIS-QHCPKHFHSA-N	515.031	3.317	0	40	KGAB	
O=C(NCN(CNC(=O)c1ccccc1)N(CNC(=O)c1ccccc1)CNC(=O)c1ccccc1)c1ccccc1	68606217	LRGGNDQPLXPLIU-UHFFFAOYSA-N	564.646	3.055	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5Cl)sc4n3)CC2)cc1	102350087	MWNGRTFDKWYSOA-UHFFFAOYSA-N	546.074	3.377	0	40	KGAB	
CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(s/c(=C\c4ccccc4Br)c3=O)=N[C@@]12c1ccccc1	104059773	UJXGQTSCGXDWSB-LUXHZTLPSA-N	560.477	3.381	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105497183	WPXBFKHSZIFBMM-VMOHIOPYSA-N	589.464	3.292	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222749840	AJAUBBPQELWOPH-HNNXBMFYSA-N	516.447	3.240	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222790734	RRFZFXSBFKMBLV-NRFANRHFSA-N	569.680	3.379	0	40	KGAB	
CN(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1)S(C)(=O)=O	223042495	ICNCMLYUVFJFAY-VWLOTQADSA-N	528.074	3.488	0	40	KGAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223483882	XNZHMNOKRZXAGV-IBGZPJMESA-N	500.448	3.355	0	40	KGAB	
CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)c1ccccc1F	224337743	VHMADUAWZWOOFR-UHFFFAOYSA-N	575.684	3.385	0	40	KGAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)c(Cl)c2)cc1	224474187	ZKPIZNSYJPFSIZ-UHFFFAOYSA-N	594.111	3.279	0	40	KGAB	
CN(CC(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(Br)cc1	226020971	IBZMUDHIDYDMTC-DEOSSOPVSA-N	572.481	3.223	0	40	KGAB	
CCOc1cc(C)c(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3cc(C)c(OCC)cc3C)CC2)cc1C	231430399	RCTFBTNTFIAWGZ-UHFFFAOYSA-N	553.747	3.002	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260790246	LWJSGGWZRAIPJU-HXUWFJFHSA-N	531.675	3.336	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260955481	KNDWYIMZSOUOOY-QGZVFWFLSA-N	510.056	3.447	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	261002395	RWNDAGRUNJUOGN-UXHICEINSA-N	519.664	3.110	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)CC1	408543986	GMOQDAIPLNQECO-UHFFFAOYSA-N	503.665	3.221	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc(C(=O)OC)c1	408613862	WPUJJPNOXGDPFK-UHFFFAOYSA-N	572.592	3.120	0	40	KGAB	
Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)n2C)c1	409140666	HMPXQKDUOWBZSI-CQSZACIVSA-N	512.661	3.385	0	40	KGAB	
CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OCC	409357949	KTZKJNGPMFJSSO-UUYOSTAYSA-N	542.566	3.473	0	40	KGAB	
CCOC(=O)[C@H](C)Oc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)cc1OC	409398854	DWYNTOPZEFXXOW-PFSWGADMSA-N	551.346	3.261	0	40	KGAB	
O=C(COc1ccc(CN(CCO)C[C@H](O)CN2c3ccccc3Sc3ccccc32)cc1)N1CCOCC1	585270398	VVLSDTXIRDNWBD-DEOSSOPVSA-N	549.693	3.382	0	40	KGAB	
CC(=O)N1CCCN(C)CCN(C(=O)CCc2cc([C@@H]3CCCN3C(C)=O)nc(C)n2)Cc2ccccc21	643554437	SRSWFKBELPBEQK-NDEPHWFRSA-N	520.678	3.118	0	40	KGAB	
COc1ccccc1CCC1CCN(C(=O)[C@@H]2CCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](C(C)C)COc3ccccc3C(=O)N2)CC1	643572182	RPDURYLGEDBKSN-CHQNGUEUSA-N	672.827	3.429	0	40	KGAB	
CCOC(=O)C1=c2s/c(=C\c3ccc(C)cc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@H]1c1ccc(C)cc1	1755385	GOPJXWHWLXBUFC-IEUUHXEXSA-N	572.708	3.425	0	40	KGAB	
CCOC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O	5014869	NAXWXHXWQPYTQE-XZOQPEGZSA-N	523.586	3.062	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	6488607	KUORPZZIDXLDPD-FNUHDPNESA-N	590.439	3.420	0	40	KGAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@@H](C(=O)NC1CCCC1)c1ccco1	6600158	JSXHEPKVQXKZTE-RUZDIDTESA-N	540.621	3.006	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)CC2)cc1	10288666	IDFCMBYHUSHEMY-UHFFFAOYSA-N	519.689	3.015	0	40	KGAB	
COc1ccc(C)cc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1	12485936	YBQPKNDEAOAIFS-HFZDXXHNSA-N	505.571	3.396	0	40	KGAB	
COc1ccc([C@@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)N2CCOCC2)cc1	12521316	BREOXUBVDDTQFJ-RUZDIDTESA-N	513.591	3.438	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)[C@H](NC(=O)c2ccccc2Cl)C(C)C)c1	12598891	SELXGABGFNDDHT-JOCHJYFZSA-N	524.039	3.307	0	40	KGAB	
CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3cccs3)N3CCOCC3)CC2)cc1	12926086	SLWQFHTVHRGNOB-HSZRJFAPSA-N	505.706	3.462	0	40	KGAB	
COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1	13145809	WLTQRXUAOBJVCW-UHFFFAOYSA-N	523.611	3.207	0	40	KGAB	
CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)cc1	14163541	YDAPYSSKCIXXMD-AREMUKBSSA-N	508.600	3.274	0	40	KGAB	
CC(C)(C)C(=O)COC(=O)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1	14200599	KDMROYQSSVAAEB-UHFFFAOYSA-N	507.008	3.259	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2cc(Cl)ccc2C)CC1	19973256	BXGVEWAPOACKBC-XMMPIXPASA-N	524.025	3.043	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)Cc2ccccc2)cc1Cl	59838153	TYALCGDAQXWETD-UHFFFAOYSA-N	622.165	3.267	0	40	KGAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(O)cc2)cc1Cl	100284860	NTTOXKKZHJAVCV-DYESRHJHSA-N	544.033	3.175	0	40	KGAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](c3ccc(OC)cc3)N[C@](Cc3ccccc3)(C(=O)OC)[C@@H]2C1=O	100915233	YJTIKQVBSVAFNQ-XZSZPMDUSA-N	528.561	3.086	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)CC2)cc1	101670237	PZJQJZDYVICTQP-LVXARBLLSA-N	566.699	3.191	0	40	KGAB	
O=S(=O)(c1cccc(F)c1)N1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1	103006369	QFRIRPFMQMYEIZ-UHFFFAOYSA-N	531.679	3.052	0	40	KGAB	
O=C(COC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1)NC(=O)NC12CC3CC(CC(C3)C1)C2	104258280	UZZOAYCTKNKZCA-LBEMBMLNSA-N	557.694	3.202	0	40	KGAB	
CCCNS(=O)(=O)c1cc(C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)ccc1OC	222922379	VWHNDWPEUYIJOS-RUZDIDTESA-N	537.638	3.150	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223395535	ZMKHAFQZSNDVSU-RUZDIDTESA-N	569.680	3.461	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223530939	CRCAFOLVWPJTRC-OAQYLSRUSA-N	503.665	3.227	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224463852	KQOIFBBDDSMIFZ-SFHVURJKSA-N	510.056	3.304	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)NCc1nc(-c2ccc(Cl)cc2)no1)c1ccc2c(c1)OCCO2	224470714	GIFOJKYSVHWQGW-UHFFFAOYSA-N	506.968	3.024	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224718453	QRPIQCDVBIHQDN-INIZCTEOSA-N	548.459	3.070	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225404367	IOKSFSZMSGHYIY-FCHUYYIVSA-N	532.707	3.257	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225707196	OHDOAIQYIMDONK-SFHVURJKSA-N	571.513	3.391	0	40	KGAB	
CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@@]34[C@@H]2C[C@H]([C@@H]13)[C@@]12C[C@H](OC)[C@H]3C[C@H]4[C@]1(OCO2)[C@H]3OC	253393391	PIUDCIPLFBTYSP-YBRAWDSLSA-N	596.721	3.241	0	40	KGAB	biogenic,in-vitro
C/C=C(\C)C(=O)O[C@@H]1C(C)=C2[C@H]3OC(=O)[C@](C)(O)[C@]3(O)[C@@H](OC(=O)CCC)C[C@@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCCC	253476415	LXWLOFYIORKNSA-KXNOZUOYSA-N	622.708	3.148	0	40	KGAB	biogenic,in-vitro
C/C=C(\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@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C	257402919	DBXFAPJCZABTDR-KRIHYOORSA-N	831.912	3.388	0	40	KGAB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408946957	ZRBGOFXEUCUWDP-JYXZFHPPSA-N	580.659	3.448	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409049222	YIZCQYOEEVSTDT-PLQXQRLBSA-N	568.648	3.317	0	40	KGAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)cc1OC	409194453	LPICIRQMIYWZDO-UHFFFAOYSA-N	557.644	3.092	0	40	KGAB	
Cc1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](Cc3ccccc3)NC(=O)C2)on1	643559051	JTNVFSRAARLLJT-NRFANRHFSA-N	525.005	3.409	0	40	KGAB	
CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)Cn3nc(C)nc3C)Cc3ccccc31)N2Cc1ccncc1	643577505	OTLYUVJCZXLXIJ-FTJBHMTQSA-N	501.635	3.109	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n32)cc1	630854	UYHQXLLXHWTFIN-IGSWSUAKSA-N	508.596	3.213	0	40	KGAB	
COc1cccc(N2C(=O)/C(=C/c3ccc(C(C)C)cc3)N=C2SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1	3332180	SBSIKQUCINTFNC-BKUYFWCQSA-N	547.637	3.158	0	40	KGAB	
COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1	6282794	BABMLPXILFMQPQ-UHFFFAOYSA-N	536.562	3.428	0	40	KGAB	
CCCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1	6481500	LQMPSQNKJGCZMP-MRXNPFEDSA-N	503.625	3.106	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(OC)cc2)C(=O)Cn2nnc3ccccc32)cc1	6973539	NPKQLEQKUVKCKH-ABYGYWHVSA-N	571.634	3.292	0	40	KGAB	
CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O	8789250	ICQSMOIRUNOHQP-VPYPWEPUSA-N	502.571	3.040	0	40	KGAB	biogenic
Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1	10067470	VFHQEFAFLVSMKA-UHFFFAOYSA-N	502.662	3.224	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Cc2coc3cc(OC)ccc23)c1	13137252	CSWWEHSNVYUMHR-UHFFFAOYSA-N	501.605	3.490	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H]2CS[C@]3(c4cccs4)CCC(=O)N23)c1	13138131	AQERWERUNHNVBY-JTSKRJEESA-N	509.675	3.317	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2OC)C1	13138399	LWPWSBALTRLSIH-GOSISDBHSA-N	501.605	3.260	0	40	KGAB	
COc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	16028250	KXXWMEFKAIBNPA-ISZCSIQKSA-N	501.543	3.148	0	40	KGAB	
COc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1OC	16227485	HFKGGGBGTOXATR-UHFFFAOYSA-N	509.628	3.244	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCC1)N1CCN(c2ccc(F)cc2)CC1)OCO3	20081063	ZAQJGSKKRUTKFE-RUZDIDTESA-N	517.565	3.409	0	40	KGAB	
CCOc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)N[C@H](C)C(=O)O)S3)[C@@H](c3ccc(OC)cc3)C2)cc1	28159184	PZFSBMMIQDVLPQ-RTOPAQNCSA-N	524.599	3.222	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1	32731754	TYWAWGBZLUNCCO-UHFFFAOYSA-N	523.464	3.072	0	40	KGAB	
COc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCCCN(C)C)o2)cc1OC	39404157	CIWVFHRIZHHPMF-UHFFFAOYSA-N	503.577	3.326	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccs5)sc4n3)CC2)cc1C	41077420	CHMZTABJYFCKHT-UHFFFAOYSA-N	515.686	3.311	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	59837524	HJJOLNQYSRNCAD-UHFFFAOYSA-N	571.721	3.030	0	40	KGAB	
CCOc1ccc(OCC)c(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)c1	71328399	BORAFEISSNIFII-UHFFFAOYSA-N	507.503	3.228	0	40	KGAB	
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OC(=O)CNC(=O)OCc2ccccc2)[C@@H]1OC(=O)CNC(=O)OCc1ccccc1	85867054	AVUMCTHORAUSFM-SNECVGMQSA-N	664.664	3.148	0	40	KGAB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1C(c1ccncc1)[C@@H]1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	100314690	LECRLFIWEHVROT-WOJBJXKFSA-N	566.357	3.270	0	40	KGAB	
COc1ccc([C@H](CC(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2ccc3c(c2)OCO3)NC(=O)c2ccco2)cc1OC	100341135	KDKJLWVNJQJMQT-GOTSBHOMSA-N	593.633	3.211	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCc3ccco3)c(=O)cc1[C@@H](NC(C)=O)CC2	108447780	XRLCJBJMXABWOX-QFIPXVFZSA-N	535.597	3.227	0	40	KGAB	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCc3ccc(O)cc3)c(=O)cc1[C@@H](NC(C)=O)CC2	108447821	AWORJKAYOGMYJI-DEOSSOPVSA-N	561.635	3.339	0	40	KGAB	biogenic
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222475404	ZBVFJTLHIQENPS-QFIPXVFZSA-N	519.664	3.110	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222484777	LQQYOOULKKJAAP-WMZHIEFXSA-N	529.659	3.342	0	40	KGAB	
C[C@@H](C(=O)NCc1ccccn1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222784325	CAXDTDNBLJVXRR-FQEVSTJZSA-N	529.062	3.230	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223299116	ITPHIJZTNYBDIN-HXUWFJFHSA-N	516.447	3.321	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	224014031	ABKYDZCVKNJUHM-OAQYLSRUSA-N	569.680	3.461	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225569618	USDCSIGPJOOBFT-IFMALSPDSA-N	503.665	3.492	0	40	KGAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)Cn3ccc(C(F)(F)F)n3)CC[C@@H]2Oc2cccc(Br)c2)CC1	257316433	VFOBXZMUQUFHSD-PXNSSMCTSA-N	572.426	3.125	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260994752	QQLVKGHPDRISGF-QGZVFWFLSA-N	510.056	3.447	0	40	KGAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408686793	SYKNGYOMMHHBJV-IQUZMVKNSA-N	503.393	3.325	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	408727923	ZKDAFCAJTDXVFY-FVECTHPASA-N	580.400	3.013	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1cccs1	408837712	LYCCDGVFMOHUGA-IJKLPWTBSA-N	546.626	3.461	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1	409051848	BVMWHASWUQXSJV-UHFFFAOYSA-N	514.431	3.485	0	40	KGAB	
COc1cc(CN(CCCO)C[C@@H](O)Cn2c(C)c(C)c3ccccc32)ccc1OCCN1CCOCC1	585273538	QKPTWGDHEDOOSZ-AREMUKBSSA-N	525.690	3.223	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)N3CCCN(S(=O)(=O)N4CCCC4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2	604404609	FSTKYJOKUUVVMY-YTMVLYRLSA-N	731.938	3.272	0	40	KGAB	biogenic
CCc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1	636427	AKDZXXDBAFSVFA-UHFFFAOYSA-N	543.667	3.104	0	40	KGAB	
CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	2867014	CMAVRIKKKLGNGI-IBGZPJMESA-N	504.012	3.463	0	40	KGAB	
COc1ccc(OC)c([C@@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	13029859	ZZAPOSPGAHKECN-IDISGSTGSA-N	521.618	3.256	0	40	KGAB	
CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]21	13590885	PUAFOKDSVWWACP-RCSCAUKDSA-N	526.589	3.119	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	57641310	BZDZUNHRCDCUCX-HXUWFJFHSA-N	524.603	3.064	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(F)cc1	100294766	YICHCFGVTKLYSE-SAUQAEGZSA-N	531.606	3.112	0	40	KGAB	
CCC1(CC)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)Nc3ccc(Br)cc3)ccc2OC)C1=O	102994400	DFGHSEXLKUZIQY-UHFFFAOYSA-N	553.435	3.308	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)ccc1Cl	112257132	QGIWOGUDIFJRLV-UHFFFAOYSA-N	522.748	3.136	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222523263	SWVMQOMVRWKQJE-OAQYLSRUSA-N	540.082	3.455	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222596836	PFQIVXLDIKCXEM-HXUWFJFHSA-N	506.024	3.207	0	40	KGAB	
O=C(NCCc1ccccc1)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2O1	222639889	NOSHCZMLMBBIRQ-HHHXNRCGSA-N	549.649	3.003	0	40	KGAB	
COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@H](Cc2ccccc2)C(=O)NCCO)cc1	223246553	XQRFFPAWHNIBGH-RUZDIDTESA-N	506.599	3.004	0	40	KGAB	
COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223249828	WNJKIUDEDDPXSC-LJAQVGFWSA-N	575.706	3.343	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223397100	DXCSAVIETQCDFA-VWLOTQADSA-N	585.654	3.354	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223816211	MWNHZMCVBJSAPI-JOCHJYFZSA-N	524.634	3.301	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224240356	BJMJKPIGBLPSSK-NRFANRHFSA-N	524.481	3.467	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	224656606	GWXLWFILCUDJHN-FQEVSTJZSA-N	501.649	3.327	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2ccc(F)cc2)cc1OC	224720290	QLNDNAHONCHRPN-UHFFFAOYSA-N	557.644	3.187	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225113924	WCKLMPXOHJVUCL-QFIPXVFZSA-N	519.664	3.112	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225407680	GJLAVWMMKKMCCQ-HNNXBMFYSA-N	501.983	3.328	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225536702	SQGTVWFBFCCEMD-HYBUGGRVSA-N	503.665	3.492	0	40	KGAB	
CC(C)(C)OC(=O)NCCCOc1ccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5ccccc5)ncnc43)[C@@H](O)[C@H]2O)cc1	257299787	RRPLGWGLMAPXCO-AEZNDSDVSA-N	617.707	3.197	0	40	KGAB	
C[C@@H](CC[C@@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	257474483	LLZGAVAIPZROOJ-NBQMLXJCSA-N	638.883	3.296	0	40	KGAB	biogenic,in-vitro
COc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260863431	BYGJVNLHHLQRFU-OAQYLSRUSA-N	503.665	3.431	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260890840	LPXXHFNWKOCICJ-OAQYLSRUSA-N	533.691	3.440	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	260967112	LUXAYCLWOYNHIK-ROUUACIJSA-N	510.056	3.301	0	40	KGAB	
COC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(OC)cc3)C(C)C)n2C)cc1	408596749	VNOXXXXVWCOKPO-NRFANRHFSA-N	511.604	3.468	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)Cc1ccc(Br)cc1	408621402	MYLQLPKZIKDANO-VMPITWQZSA-N	506.466	3.068	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4OC)CC3)C2)cc1Cl	408636033	OWMCDHLVBDWWPJ-IBGZPJMESA-N	522.067	3.497	0	40	KGAB	
COc1ccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408688429	WRBAAXRCCJPTNY-HSXQVLTLSA-N	510.546	3.458	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408982718	DYNBNEKUAJWWOB-QARYAGPDSA-N	566.632	3.140	0	40	KGAB	
CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)c1	409155733	MPPRCRGCQUJZOG-FYJGNVAPSA-N	527.624	3.321	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409271551	JYTWIRUPRCXRBP-BLJGQIRFSA-N	535.622	3.356	0	40	KGAB	
CCOC(=O)[C@H](C)Oc1c(/C=C2/NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)cc1OC	409398380	ACLANONLJIQQRO-RGZVIEDOSA-N	506.895	3.152	0	40	KGAB	
CCc1nccn1CCCOc1cc(CN2CCN(C(=O)COC)C[C@@](O)(COc3ccc(C)cc3)C2)ccc1OC	585273493	RWMMGMRYSOIIGV-JGCGQSQUSA-N	580.726	3.332	0	40	KGAB	
COc1c2c(c(Br)c3c1[C@@H](CC(=O)N1CCN(c4ccccc4)CC1)N(C)CC3)OCO2	1547139740	ZEMPZSPHXHRPIX-GOSISDBHSA-N	502.409	3.454	0	40	KGAB	biogenic
CCSc1nc2cc(Br)ccc2c(=O)n1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1	1889249495	WCHHVAIDASOTEY-OAHLLOKOSA-N	501.406	3.390	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2162728	PLHZSRCUEFQWMX-CJIXEESDSA-N	556.596	3.379	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)N(Cc1ccccc1)Cc1ccco1	6239105	PRHVNDUBCLMYMF-AREMUKBSSA-N	528.569	3.317	0	40	KGAB	
CC1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1	9694433	XQCQEGAVWQXIIP-WNEJPSKBSA-N	510.660	3.028	0	40	KGAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1	12540974	WPIQNBJQDNZBIY-GOSISDBHSA-N	507.568	3.275	0	40	KGAB	
O=C(CCCSc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	13164232	PLDBLVVUVHCTLL-UHFFFAOYSA-N	519.670	3.473	0	40	KGAB	
Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O	17577854	BJGXIHNHRIWKHA-HIQYAUPDSA-N	570.554	3.051	0	40	KGAB	aggregator
COc1cccc(CNC(=O)Cn2c(=O)n(CCCCC(=O)Nc3ccccc3)c(=O)c3ccccc32)c1	45898706	NJHKNXJGOTZDTQ-UHFFFAOYSA-N	514.582	3.297	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCO3)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1N	100284475	MYUNZWMNKSITDA-NRFANRHFSA-N	525.562	3.139	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)c4ccccc4C3=O)ccc2N2CCCC2)cc1	103049494	USNXQEYAYLLOHW-UHFFFAOYSA-N	534.594	3.331	0	40	KGAB	
Cc1ccc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)nc3ccccc3c2=O)cc1	103091632	SXENCMYXPXRTAU-UHFFFAOYSA-N	550.662	3.446	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSC(=S)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc2)n1	113481175	YYDZGBKPWXZFAK-MOPGFXCFSA-N	584.749	3.132	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222985581	SIHZCWCZFHGBQX-LJQANCHMSA-N	510.454	3.077	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223038452	LJOLVYFDLOKSBE-FQEVSTJZSA-N	503.665	3.410	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223981557	YENUXRCBAQOVBC-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224059281	QNLJLYPVLDRIJH-HSZRJFAPSA-N	509.619	3.497	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224900344	XXESBUWOWOJQTO-XMMPIXPASA-N	536.670	3.027	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225224249	CUQKFPANEDIMPK-DZFGPLHGSA-N	518.452	3.424	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225625816	BLDIHKFZVMGSFZ-XMMPIXPASA-N	514.047	3.492	0	40	KGAB	
O=C1CN(Cc2ccccc2)Cc2ccccc2OC/C=C\[C@H]2CN1CC[C@H]2CC(=O)N1CC[C@@H](O)C1	253405699	SZLIFYINXOBZPZ-JTARGHHTSA-N	503.643	3.085	0	40	KGAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NC[C@H]1COc2ccccc2O1	260892796	DMHQUWDNCGBQIN-IBGZPJMESA-N	564.401	3.443	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(C)(=O)=O)cc2)c(OC)c1	408549067	WKINEYNGVSVDMR-UHFFFAOYSA-N	505.574	3.128	0	40	KGAB	
COc1cccc2cc(C(=O)Nc3ccccc3C)n(NC(=O)C(=O)NCc3ccc4c(c3)OCO4)c12	408601850	BXQLPCUQWIIZBS-UHFFFAOYSA-N	500.511	3.326	0	40	KGAB	
COc1cc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c(OC)cc1Cl	408616991	DOWMVECUIQXBPU-UHFFFAOYSA-N	524.764	3.367	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409102529	YLNDWKHPXZMNCQ-GKKFRVOYSA-N	593.702	3.063	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409102682	ZIEATSFGIMLRPR-UWLUBMEYSA-N	587.702	3.111	0	40	KGAB	
CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1Br	409140766	SHPAIEZJKOMQOA-VZUCSPMQSA-N	523.155	3.274	0	40	KGAB	
Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)[C@@H](N)Cc2cccc(F)c2)CC1	2037883938	KCEWCPRHAGCNJW-VWLOTQADSA-N	538.664	3.112	0	40	KGAB	
CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC	8396164	DNHKAJSGLFRGNJ-VCHYOVAHSA-N	546.374	3.239	0	40	KGAB	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NC2CCN(Cc4ccccc4)CC2)C(=O)[C@]31C	12870856	ZWCCRPJSIQVJAC-ADSBAMQRSA-N	529.641	3.381	0	40	KGAB	biogenic
CCOc1cc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc(OCC)c1OCC	13138293	XDUSCIQCJCAPQN-UHFFFAOYSA-N	508.593	3.165	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	13785802	YRLGGQGBRXSHAV-JRXNCPAPSA-N	521.595	3.110	0	40	KGAB	
COc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	19940487	DIVQSPSJOUDJLS-UHFFFAOYSA-N	510.616	3.187	0	40	KGAB	
O=C(c1ccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)cc1)N1CCN(c2ccccn2)CC1	29748910	WBOUZFOGSMCEBR-UHFFFAOYSA-N	542.665	3.301	0	40	KGAB	
COc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)Nc4cc(F)ccc4F)CC3)nc2s1	41085873	MGKWLAGKGYAVJF-UHFFFAOYSA-N	512.542	3.455	0	40	KGAB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(\NC(=O)c3ccc(Br)cc3)C(=O)NCC(=O)O)cc2)cc1	59222132	PZOATNOXIGQECF-HMAPJEAMSA-N	573.421	3.497	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1Cl	59838826	MBTKQPBENSROEH-UHFFFAOYSA-N	570.133	3.240	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC3CCCCC3)c3ccco3)n2)cc1OC	100276898	NIUYIHVAUORJIF-RLWLMLJZSA-N	552.632	3.148	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)cc1	100335239	JUJIOUIDZLJFSS-SMSORMJASA-N	585.617	3.441	0	40	KGAB	
C[C@H](OC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	102975332	LKKAWGHCWKYDAR-FQEVSTJZSA-N	561.620	3.139	0	40	KGAB	
COc1ccc(/C=C/C(=O)NCCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)cc1S(=O)(=O)N1CCOCC1	103024336	IRXJRLWKAFTLCL-YQFIEEDCSA-N	592.095	3.235	0	40	KGAB	
O=C1CN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c2ccccc2N1	103085802	WVGUKJSNLKCYFD-UHFFFAOYSA-N	525.970	3.234	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	222852477	IMRQYACOUDMISS-SANMLTNESA-N	523.655	3.156	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222905784	QXSXOCCVKDXLGE-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222924254	SCCNFFXCVOMIEV-CQSZACIVSA-N	526.442	3.470	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223692983	TUKWCSFBZAVUNF-HSZRJFAPSA-N	520.671	3.471	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223948970	GRNJLRBPWILJOQ-KRWDZBQOSA-N	570.506	3.176	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224623951	AXOKEJYOIUWSEW-HSZRJFAPSA-N	513.660	3.499	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224921239	OIBUHQFTQQKEEI-DEOSSOPVSA-N	519.664	3.049	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225509552	KMHCWYWDABQODL-DENIHFKCSA-N	517.648	3.212	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	261042916	YZEFXBYAAIUMIH-RDPSFJRHSA-N	503.665	3.492	0	40	KGAB	
O=C(O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Br	408550074	DJFDEKVFPWVPAO-NTUHNPAUSA-N	503.758	3.225	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(Cl)c1OCC(=O)O	409234554	NRMITJZXPICAFW-VCHYOVAHSA-N	501.923	3.296	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4ccc5c(c4)OCO5)c(OC)c3)C2=O)o1	409398553	BZZBBKWSXRFRRK-GIJQJNRQSA-N	506.467	3.475	0	40	KGAB	
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)CCOc2ccccc2F)c1	643550389	FUHSUGXKFUDDQB-CJUBZMPXSA-N	675.839	3.383	0	40	KGAB	
COc1ccc(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	643584280	LBNQPCPCZPWAIY-MSLLRLGPSA-N	580.726	3.297	0	40	KGAB	
O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	12702573	FSSLRGBKMDKVCE-ILBGXUMGSA-N	524.572	3.426	0	40	KGAB	
CC[C@H](c1nnnn1CCOC)N(CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	13064484	BNUWSHMJPMITTN-HSZRJFAPSA-N	504.591	3.128	0	40	KGAB	
COc1cc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3Cl)CC2)cc(OC)c1	13085518	UQOHJGROMLPFFO-QHCPKHFHSA-N	502.999	3.217	0	40	KGAB	
CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)CCCNC(=O)c3ccc(Cl)cc3)cc2)CC1	13133782	PUSFUZIAMATTET-UHFFFAOYSA-N	507.056	3.203	0	40	KGAB	
COc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cc(C)ccc4C)CC3)c(=O)[nH]c2c1	20080303	QYLQWILLNSKGJU-WNCULLNHSA-N	529.645	3.231	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)NCc3cccnc3)C2)cc1	26111307	LPWNFFPAESCZEX-HXUWFJFHSA-N	508.600	3.060	0	40	KGAB	
COc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	38145945	BOFRRLYYRJWJBL-QDPGVEIFSA-N	565.623	3.101	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)COc2cccc3c2CCN(Cc2ccc(Br)cc2)C3=O)CC1	97963793	HUQSFMDEYBCDNV-UHFFFAOYSA-N	530.419	3.327	0	40	KGAB	
COc1ccc(C)cc1-n1nnnc1SCC(=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O	97979568	YMEMEIZBFDVHAH-UNOMPAQXSA-N	528.591	3.063	0	40	KGAB	
COc1cc2c(cc1OC)CN(C(=O)c1cc(S(=O)(=O)N3CCc4cc(OC)c(OC)cc4C3)ccc1O)CC2	102864598	ARRXMMXPSGDYQJ-UHFFFAOYSA-N	568.648	3.372	0	40	KGAB	
CCOC(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@]2(C(=O)NC(=O)N(Cc3ccccc3)C2=O)[C@H]2c3ccccc3C=NN12	103679993	ZOEQKGZZYIVJKO-BCVXLEMTSA-N	552.587	3.380	0	40	KGAB	
Cc1c(F)cccc1NS(=O)(=O)c1ccc(OCCn2cnnn2)c(S(=O)(=O)Nc2cccc(F)c2C)c1	104496005	QLDGBGSUGSNTMS-UHFFFAOYSA-N	564.596	3.249	0	40	KGAB	
CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccc(OC)c(OC)c3)n2C)c1	106312274	ODEYNAHLEYFAIK-ZRDIBKRKSA-N	553.641	3.460	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccc(OC)cc1OC	111459761	JIWAUKSRNOLTOW-NPNCKBELSA-N	542.997	3.198	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222422336	JJSLBNLSTFXRJS-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	222576032	JWTSGMXMARORBB-VWLOTQADSA-N	569.655	3.139	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(S(=O)(=O)NC)ccc3C)cc2)cc1	222706329	FKANACHLWVUANZ-UHFFFAOYSA-N	533.628	3.120	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1	222756617	FESFUTKMFDGKRX-UHFFFAOYSA-N	550.058	3.359	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223063944	PPSBXPMKTWTFDG-AWEZNQCLSA-N	532.407	3.047	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223620904	SVVLUUOWKYCYDE-JOCHJYFZSA-N	536.670	3.169	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223766515	SMOFZTVSWNNIEE-SFHVURJKSA-N	538.066	3.211	0	40	KGAB	
CCOc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1	224444874	JYUJYVQSUOWGPG-UHFFFAOYSA-N	649.813	3.219	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccccc1C(=O)NC1CCCCC1	224734526	UCEMOPFTUBKDNF-UHFFFAOYSA-N	529.659	3.350	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224753685	FYDXBRPXXZSZIQ-SFHVURJKSA-N	524.481	3.467	0	40	KGAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225051053	XHZAZTPWXHLHGH-SFHVURJKSA-N	524.481	3.201	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225479504	SCNMJMRBFOHMBA-CQSZACIVSA-N	516.845	3.032	0	40	KGAB	
O=C(Nc1nnc(S(=O)(=O)NCc2ccccc2CN2CCCC2=O)s1)c1ccc(Cl)cc1	225664184	YIBOCDDNMIQHIJ-UHFFFAOYSA-N	506.009	3.045	0	40	KGAB	
Cc1nc2cc(CCC(=O)N[C@@H]3C[C@@H](Oc4ccccc4)[C@H](O)[C@H]3N(C)CCc3ccccn3)ccc2[nH]1	257304314	SKZURJGNTPEPQP-BETQZWDCSA-N	513.642	3.439	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260878462	BRDLOGKHAKAQOF-UXHICEINSA-N	519.664	3.110	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(OC)c1	260992290	QDOYQZHYDXLMFT-LJQANCHMSA-N	519.664	3.110	0	40	KGAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1cccc2ccccc12	408654097	JMJYOEDCHFTDQU-KRWDZBQOSA-N	510.344	3.278	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2[C@@H]1c1ccc(F)cc1	408770738	BSJHNHXWVUVEFS-WQLLJXGDSA-N	545.386	3.429	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	409120493	WAQZBGCSJVEACL-NHFXJNLRSA-N	544.416	3.436	0	40	KGAB	
O=S1(=O)C[C@@H](NCc2ccccc2)[C@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C1	575424408	LAIPIEUFXXICMN-DNQXCXABSA-N	505.061	3.486	0	40	KGAB	
O=S1(=O)C[C@@H](O)[C@@H](N(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1	575425259	SBUUIVHPXSUCFA-FCHUYYIVSA-N	591.516	3.147	0	40	KGAB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](CCCC(=N)N)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C	8762535	AJKMRZLROUQYQK-SLGLXTQDSA-N	540.705	3.450	0	40	KGAB	
O=C(/C=C\c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1	9391657	BDQOQXPZNXFUQI-RQAKEFRFSA-N	519.579	3.037	0	40	KGAB	
Cc1cccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)c1	12528835	KEOHDEPXIODOKM-HXUWFJFHSA-N	523.611	3.336	0	40	KGAB	
COc1cc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)ccc1OCc1ccc(Cl)cc1Cl	12542114	RYFGMFZCXOPAEW-MRXNPFEDSA-N	502.372	3.041	0	40	KGAB	
COc1cc(C(=O)N[C@H](CCSC)C(=O)OCc2nnc(-c3ccccc3)o2)cc(OC)c1OC	12542725	TUVSSSLDXIDRHY-QGZVFWFLSA-N	501.561	3.357	0	40	KGAB	
CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2cc3c(cc2s1)OCO3	16913530	VQGRSFJDFMDWLY-UHFFFAOYSA-N	516.645	3.408	0	40	KGAB	
COc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2c1	20080247	LDDKMQRXIFTOIF-KCWPFWIISA-N	529.645	3.231	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccccc1)N1CCN(C2CCCCC2)CC1)OCO3	20080862	DLVAYLZPYJOSFD-HHHXNRCGSA-N	527.629	3.331	0	40	KGAB	
COc1ccccc1N1C(=O)[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)[C@H]2C1=O	35657451	DLNGBFWGFYBRBJ-UCGXPXSYSA-N	508.538	3.366	0	40	KGAB	
COc1ccccc1CN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(OC)c(OC)c1	38145947	ZSRULFGZBSALLB-RBISFHTESA-N	565.623	3.101	0	40	KGAB	
CCOC(=O)Cn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	100216108	NKPKQBYNJCYOGQ-ARLGEPFESA-N	547.608	3.455	0	40	KGAB	
COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)c1	100337788	JUDQHISWIJZTNS-YKGWIAGDSA-N	585.617	3.441	0	40	KGAB	
O=C(COC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	104573746	GLDJAXWCAGDRDH-RDNZODCXSA-N	555.491	3.313	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)cc2)cc1	108860583	DPWVEYWTMFUYMZ-HHJKRLRDSA-N	545.658	3.333	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O	222511038	ICNSDCSVJFQIQQ-XMMPIXPASA-N	515.582	3.117	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222596255	CDKZYZDFEGKLGB-FDDCHVKYSA-N	509.619	3.495	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223013281	OGSCEYVBLXSDQL-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
O=C(NCCCO)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223036930	WRTMFXIFGMLCFR-LJAQVGFWSA-N	563.720	3.199	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223070194	DQPKDVCZNNDGAC-ZWKOTPCHSA-N	527.062	3.424	0	40	KGAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223485959	ZJKBEJOBBDJMLD-RUZDIDTESA-N	551.665	3.249	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224326956	KKLRNFURTHAROA-HXUWFJFHSA-N	510.056	3.367	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224367226	YLGNGBFHQXUVOI-FQEVSTJZSA-N	528.444	3.298	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224369051	OZUZCWVPEIGZMR-HNNXBMFYSA-N	526.442	3.327	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224560137	ZICRMKUVYSUYBL-QHCPKHFHSA-N	527.643	3.096	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	224717281	LWWHYAOXTGFBLU-SFHVURJKSA-N	554.507	3.474	0	40	KGAB	
Cc1cccc(C)c1N(Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)S(C)(=O)=O	224993589	YGSZKNKUDVRMTK-UHFFFAOYSA-N	541.695	3.416	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225218692	ZFAPLRZZZZURMG-QGZVFWFLSA-N	568.490	3.277	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	225504979	NHFKGZDMDCDXFQ-SANMLTNESA-N	507.656	3.456	0	40	KGAB	
COc1ccc(-c2noc(CN(C)C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)cc1	225556685	HZMKYEOJRVJMHS-QGZVFWFLSA-N	504.996	3.458	0	40	KGAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225737769	VVTOZLGTASEHFL-VWLOTQADSA-N	533.650	3.243	0	40	KGAB	
O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCSc1ncn[nH]1	226024963	KXRZVDQFLWNNNZ-UHFFFAOYSA-N	544.884	3.320	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2sc(=CC3=Cc4ccccc4O[C@H]3C)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1	254868456	UTZIPGJRTDJVNU-SSOJOUAXSA-N	530.602	3.401	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCCC2)c1	260818267	VCJNWRLUUZIXCR-OAQYLSRUSA-N	530.691	3.174	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1OC	260914909	RDKGNBGYWUAEHV-GOSISDBHSA-N	540.082	3.313	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1	408556102	CFSNSYQBJOXFGD-UHFFFAOYSA-N	515.510	3.186	0	40	KGAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)cc1	408686911	NUISEQJKTOVCNX-HXUWFJFHSA-N	508.527	3.070	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409104613	KBHONVABLZEKLO-JGTYQCAFSA-N	542.057	3.480	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c2=O)=N1	409167105	HKLPUDYNQLHHKB-URFJJRPFSA-N	649.766	3.223	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409252687	DIVXEMNUEZAAMQ-UHFFFAOYSA-N	542.566	3.111	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc(I)c1O	409271681	LDAQMJBQHRPAGS-OQLLNIDSSA-N	516.357	3.300	0	40	KGAB	
CC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)Cc2cccnc2)CC(=O)N1	643557411	ZRHICCYYMJGYLV-OAQYLSRUSA-N	501.027	3.240	0	40	KGAB	
COc1ccc(-c2coc3cc(OC(=O)[C@H](C)OC(=O)[C@H](C)OC)cc(OC(=O)[C@H](C)OC(=O)[C@@H](C)OC)c3c2=O)cc1	725394444	HWDWFKJGFXEMLO-MHORFTMASA-N	600.573	3.213	0	40	KGAB	
COc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2c(C)c(C(=O)N(C)C)sc21	2687534	NZWWRVJREMZPBL-UHFFFAOYSA-N	510.547	3.011	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc1	6079804	IPFRGNURUNZSGL-DEOSSOPVSA-N	505.600	3.242	0	40	KGAB	
COc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCCCC4)cc2)C[S@@](=O)C3)cc1	6184160	OAWNHBZNXFELTI-UMSFTDKQSA-N	514.629	3.070	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	6488638	KUORPZZIDXLDPD-PZDOZLBDSA-N	590.439	3.420	0	40	KGAB	
CN(c1ccc(C(=O)NCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1)S(=O)(=O)c1ccccc1	6878774	YBYZPGTWUSGXRS-UHFFFAOYSA-N	606.726	3.497	0	40	KGAB	
Cc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)n1C[C@@H]1COc2ccccc2O1	12590192	QNIMGDLNBRDSDH-QGZVFWFLSA-N	518.975	3.285	0	40	KGAB	
Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)c1	30850684	JMHLBTSPVMMREI-SFHVURJKSA-N	502.618	3.292	0	40	KGAB	
CSCC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC[C@@H]1CCCO1	38140289	VFAWLHPUAWSITG-KJPXCWHJSA-N	532.666	3.171	0	40	KGAB	biogenic
COC(=O)C1CCN(C(=O)c2nc(-c3ccc(C)cc3)cc3c2nc(C)n3[C@H]2CCS(=O)(=O)C2)CC1	41105047	WJYQZZWMUACLRN-FQEVSTJZSA-N	510.616	3.100	0	40	KGAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2C2CCCC2)CC1	57595034	UNZUDYJCQPNASS-HSZRJFAPSA-N	510.595	3.011	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C2CCCCC2)cc1Cl	59837974	MVFNQYYCLAPBHV-UHFFFAOYSA-N	600.159	3.009	0	40	KGAB	
CCCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=O)n(CC(=O)Nc3cccc(CC)c3)nc12	64581141	UFPMWYBNWPTKKL-UHFFFAOYSA-N	516.602	3.094	0	40	KGAB	
CCOC(=O)C1=C(COCCNC(=O)c2ccccc2C(=O)O)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	67664840	IAYRABGXHCLELQ-HSZRJFAPSA-N	556.999	3.436	0	40	KGAB	in-vitro
CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C	95936502	MNCDHDPDNUSTLV-CADBVGFASA-N	527.728	3.184	0	40	KGAB	
C[C@@]1(C(=O)NCCNC(=O)[C@@]2(C)CC2(Br)Br)CC1(Br)Br	97945962	BLJJXLVFSVSRIJ-AOOOYVTPSA-N	539.888	3.011	0	40	KGAB	
COC(=O)c1sc(NC(=O)CCCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)c(C(=O)OC)c1C	97948135	KMNPLYSKNJWNJF-UHFFFAOYSA-N	554.599	3.320	0	40	KGAB	
CCOC(=O)C1=C(Cn2c(Nc3ccc(C)cc3)nc3c2c(=O)n(C)c(=O)n3C)N(C)C(=O)N[C@H]1c1ccc(C)cc1	100239386	PJQNHUXXVOQIJJ-QHCPKHFHSA-N	571.638	3.008	0	40	KGAB	
Cc1cc(C)cc(N2C[C@]34C=C[C@@H](O3)[C@H](C(=O)O[C@H](C(=O)NC3CCCC3)c3cccnc3)[C@@H]4C2=O)c1	100442841	OCFGDGFSLXAJPT-JBBRWPJWSA-N	501.583	3.328	0	40	KGAB	
COc1cc([C@H]2c3cc4c(cc3[C@@H](OC(=O)CCCC(=O)O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	104208839	WYPYWWZKHUUVPD-NBQXJWNKSA-N	528.510	3.215	0	40	KGAB	
Cn1c([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2Cl)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)nc2ccccc21	150387332	XHZMYEWKVFUZRV-LYZGTLIUSA-N	636.130	3.437	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222770872	QZIXEPRLDTVIDN-ZDUSSCGKSA-N	506.839	3.431	0	40	KGAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)c(C)c1	222790960	NIWQWQYEPKIBBZ-AREMUKBSSA-N	537.638	3.173	0	40	KGAB	
C[C@H](C(=O)NCCc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222860912	SECHCBGHSZYSSE-JOCHJYFZSA-N	525.646	3.364	0	40	KGAB	
COc1ccc(C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)N1CCCC1	222905076	PAXJJGJKNFPPSE-RUZDIDTESA-N	535.622	3.204	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224664008	WIENREMMYXPXQU-HXUWFJFHSA-N	529.659	3.090	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224967700	HSVNWMCWLRUKMQ-IBGZPJMESA-N	545.658	3.056	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225531712	VVIHHWSUWHPNEQ-SANMLTNESA-N	523.655	3.156	0	40	KGAB	
COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	229935345	NKNSJRNLYOTINT-DVAKJLRASA-N	504.564	3.124	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	250400092	XVEALOKKUBXROC-ZWOKBUDYSA-N	504.605	3.221	0	40	KGAB	
CCOc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCC(=O)Nc1ccc(OC)cc1	256055568	LQLUCGDRPYBIJQ-HAHDFKILSA-N	529.578	3.186	0	40	KGAB	
CCN(CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1	260737150	JZQXLQWYHKQAND-XMMPIXPASA-N	528.030	3.461	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	260873431	FZMOPUIOIWVLJT-MSOLQXFVSA-N	571.481	3.389	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261022923	WGUHSUYNXCSWPG-OFNKIYASSA-N	531.675	3.254	0	40	KGAB	
NC(=O)C[C@H](C(=O)OCC(=O)c1cccs1)N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21	408665569	TZOWDBYOIXWGTM-PSVZHRCCSA-N	583.449	3.311	0	40	KGAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(O)c(OCC)c3)c2=O)=N[C@H]1c1ccc(O)c(OCC)c1	408731983	RKPHBVBDHYUMHA-MFUBYVTQSA-N	524.595	3.116	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccccc1OCC	408739648	YKAZVMVTMUEMOP-IGSWSUAKSA-N	508.596	3.214	0	40	KGAB	
CC(C)(C)OC(=O)N1CCC2(CC1)c1nnnn1C[C@H]2C(=O)N(Cc1ccccc1)Cc1ccc(C(=O)O)cc1	585091824	VQRAHSCDSQCISQ-QHCPKHFHSA-N	546.628	3.499	0	40	KGAB	
Cc1nn(C)c(C)c1CCNC(=O)[C@@H]1CCC(=O)N(C)[C@@H](Cc2ccccc2)COc2ccccc2C(=O)N(C)CC(=O)NCCCOc2ccccc2C(=O)N1	643589414	XNXCFDHVVARHPN-IKYOIFQTSA-N	779.939	3.394	0	40	KGAB	
COc1ccccc1N(CCOC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)C1=NS(=O)(=O)c2ccccc21	709808	YGHGHZJRAUIGRX-LJQANCHMSA-N	519.579	3.247	0	40	KGAB	
Cc1c(Cl)cccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1	798884	SCBXBQLKZRZKNF-UHFFFAOYSA-N	501.971	3.314	0	40	KGAB	
COc1c(I)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2	1579935	WIWJNCZWMJJTJH-HNNXBMFYSA-N	525.339	3.476	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccccc1OC)C(=O)c1snc(C(N)=O)c1N	6462043	ZZCPCCGIKBKNHC-OAQYLSRUSA-N	525.631	3.227	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@@H]1c1ccccc1	6488615	FYPAEEMZKKILBX-ITICKHJUSA-N	530.387	3.403	0	40	KGAB	
COc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c(OC)c1	12420023	WURDBOYACHXSDP-UHFFFAOYSA-N	514.600	3.275	0	40	KGAB	biogenic
Cc1ccc(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1	16044801	NIZHJYJJBHLBHS-UHFFFAOYSA-N	513.037	3.333	0	40	KGAB	
Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)S(C)(=O)=O	20046664	LVLVXGIRJWIDBD-UHFFFAOYSA-N	509.009	3.249	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1	39767720	AFRNVSPCSZFHAU-UHFFFAOYSA-N	508.040	3.220	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)c1	59955350	NXIOOKBRWWUXJV-GOSISDBHSA-N	532.640	3.180	0	40	KGAB	
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OC(=O)CNC(=O)OCc2ccccc2)[C@H]1OC(=O)CNC(=O)OCc1ccccc1	85867035	AVUMCTHORAUSFM-SEBVKOBLSA-N	664.664	3.148	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)Cn3c4ccccc4c4ccccc43)CC2)cc1	95116883	SPOGRTKCYSQTKR-JOCHJYFZSA-N	506.628	3.120	0	40	KGAB	
CCOC(=O)C1=C(CN(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)NC(=O)N[C@@H]1c1ccc(OC)cc1	98008904	FHJQVKBXMLLZGG-HHHXNRCGSA-N	579.631	3.486	0	40	KGAB	
O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1	102967647	UMOGPRXLKGOHJJ-UHFFFAOYSA-N	537.438	3.165	0	40	KGAB	
COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)cc1S(=O)(=O)N1CCOCC1	103027158	JXKXIYCJHWDSRX-IBGZPJMESA-N	571.677	3.108	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNS(=O)(=O)c1ccccc1C(F)(F)F	103048768	LUBIYVWEKBKFLW-UHFFFAOYSA-N	533.594	3.496	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1	140117661	UFHPCPKDGYSULG-RUZDIDTESA-N	550.618	3.477	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cnccc3NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)cc2)C[C@H](C)O1	150643228	NBBYESGCZCUTMK-LUKWVAJMSA-N	671.798	3.182	0	40	KGAB	
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C(=O)NCc3cccnc3)s2)c1	222650641	LYZHTLZIQJEZCT-UHFFFAOYSA-N	508.585	3.225	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223009027	COERNOXCOKOFLH-AREMUKBSSA-N	507.656	3.224	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223151989	AIBAJGALCOVWLK-SMCANUKXSA-N	639.746	3.161	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223420726	SRSSHDYZTCSJIR-QFIPXVFZSA-N	507.628	3.322	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223484031	FBXPZOWGBRNUAX-NRFANRHFSA-N	503.665	3.412	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	223878424	KCLPOLDDKWWTDR-SFHVURJKSA-N	505.612	3.076	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224054578	IXFJSPNGWLSMKS-JOCHJYFZSA-N	503.665	3.227	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224686957	NWXLNAUIUMXGOK-SFHVURJKSA-N	505.612	3.076	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225297452	ITCFLJMOVXATLV-GJZGRUSLSA-N	526.442	3.470	0	40	KGAB	
COCCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC)c(NS(C)(=O)=O)c1	225476533	MKQFWQYWDNHHKW-FGZHOGPDSA-N	501.634	3.087	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225566475	WEORNKLJDDIMHT-GBXCKJPGSA-N	503.665	3.492	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	226022344	SKHWQGCSDFQYPD-DEOSSOPVSA-N	512.559	3.292	0	40	KGAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NCc2ccccc2)cc1	260714082	ALGCLTVPGKFTGR-JOCHJYFZSA-N	523.655	3.191	0	40	KGAB	
CCOC(=O)[C@H](C)Oc1c(I)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC	409402597	XFHVKFZDAKNAKU-NWRYFCBHSA-N	612.373	3.493	0	40	KGAB	
C[C@@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	2061000422	LLZGAVAIPZROOJ-ALJJIZJWSA-N	638.883	3.296	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)o1	886148	UUJLRDJCUZZKCY-RUZDIDTESA-N	532.557	3.439	0	40	KGAB	
O=C(COc1ccc(F)cc1)N[C@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	2137504	UBWWLOCXAXVXCT-PJSUUKDQSA-N	547.867	3.173	0	40	KGAB	biogenic
COc1ccc(CNC(=O)CC[C@@H]2N=C3c4ccccc4N=C(SCC(=O)Nc4cc(C)n[nH]4)N3C2=O)cc1	2967308	UTLHNJLSZXMZEO-NRFANRHFSA-N	545.625	3.154	0	40	KGAB	
CCn1c(SCC(=O)NCc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(Cl)cc1Cl	3451787	NFYYWCJNTFRPBF-UHFFFAOYSA-N	500.433	3.328	0	40	KGAB	
CCOC(=O)CNC(=O)Oc1ccc(C(C)(CCC(=O)O)c2ccc(OC(=O)NCC(=O)OCC)cc2)cc1	4722857	LKRRHDFSRFFJPZ-UHFFFAOYSA-N	544.557	3.160	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1	6462208	FCYHNWFPJMROAS-FQEVSTJZSA-N	511.604	3.231	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(I)c3)c(=O)n2[C@H]1c1ccccc1	8432627	UPVYSQMHZDOTOZ-WPNIOXTASA-N	516.360	3.013	0	40	KGAB	
COc1ccccc1CNC(=O)[C@H](C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12	8791468	IUQKPEWTPWWDDM-ZWAUOJDLSA-N	508.578	3.468	0	40	KGAB	biogenic
CC(=O)Nc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)c1	9519822	BCOSKBNJHNITOP-UHFFFAOYSA-N	510.616	3.415	0	40	KGAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)Nc1cccc(F)c1	13140988	JYSJRVFYEDIWAZ-UHFFFAOYSA-N	515.538	3.271	0	40	KGAB	
COc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1Cl	13679089	AUJACVYQQDTWGM-SFHVURJKSA-N	524.039	3.442	0	40	KGAB	
COc1cc(/C=c2\sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)ccc1OCc1ccccc1	13748163	BBVKHMYGKIIHKR-IWIPYMOSSA-N	501.539	3.376	0	40	KGAB	
CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	33756822	AFVWRQFZALQKJC-IBGZPJMESA-N	504.012	3.463	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccc(C)cc2)cc1OC	59980506	VGOFGOLAZGDPMG-IBGZPJMESA-N	546.667	3.488	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2)cc1	60028725	GENUVSOXWJRUHU-UHFFFAOYSA-N	553.622	3.120	0	40	KGAB	
COC(=O)c1ccccc1NC(=O)N1CCC[C@@H](O)[C@H](NC(=O)c2ccc(OCc3c(C)noc3C)cc2)C1	67870543	RYDKITPEWZBLOH-JWQCQUIFSA-N	536.585	3.444	0	40	KGAB	biogenic,in-vitro
CC(=O)N[C@H]1[C@H](Sc2nnc(COc3ccccc3C)n2C2CCCC2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	70712244	MTORMZIRSIPPMN-LZEBPPIWSA-N	618.709	3.029	0	40	KGAB	biogenic
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N4CCC(C)CC4)ccc3Cl)CC2)cc1	100089760	JFJDMOVZQJLFFD-UHFFFAOYSA-N	540.107	3.216	0	40	KGAB	
CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CC=C(c3ccccc3)CC2)CC1	102920637	BGMLUPQTYPEPSM-UHFFFAOYSA-N	535.670	3.259	0	40	KGAB	
Cc1ccc(NC(=O)[C@H](C)N2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1S(=O)(=O)N1CCOCC1	103139407	OFBHUROJEQVHSM-VKGTZQKMSA-N	556.685	3.108	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222583171	LALLJIHFNBYFCO-NZQKXSOJSA-N	533.691	3.234	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H]1CC(C)(C)Oc2cc(C)ccc21	222940748	HWVBVIYEBNYAET-JOCHJYFZSA-N	502.633	3.376	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	222945141	IMIBTVYPKUCHDE-XMMPIXPASA-N	555.628	3.346	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223050200	OPDCKKGYNGMFAH-HNNXBMFYSA-N	530.872	3.422	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224825107	FKHOSAXENGPXMH-KRWDZBQOSA-N	526.055	3.067	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225272947	RVLITDJEWHRVCQ-HSZRJFAPSA-N	520.671	3.389	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)s1	225653810	BDCFTBRZKWXPBM-UHFFFAOYSA-N	573.074	3.308	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225676542	GFRCUDWGVNLPQM-IBGZPJMESA-N	507.628	3.322	0	40	KGAB	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccccc3)c3sc(=O)n(-c4ccccc4)c3S[C@@H]12	245238473	QCZWUQBVWMEHDX-SFUHOGEXSA-N	518.616	3.457	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260882027	CDKZYZDFEGKLGB-MBSDFSHPSA-N	509.619	3.495	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	261012135	UNNMTTYGYVXEQW-VQTJNVASSA-N	503.665	3.356	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc(C(=O)OC)c1	408620997	NSYFBSZDXAQUAW-UHFFFAOYSA-N	602.618	3.128	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409096701	KYHUJEDQTPEPQP-FGGAIWKESA-N	510.015	3.455	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	409161808	ZIZAMUNRZVDHLE-JGZDWKDESA-N	560.575	3.426	0	40	KGAB	
COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(CC(=O)N5CCOCC5)c5ccccc45)c(=O)n32)c1	409163147	MMFGKGQNKJGSFQ-KOBOZNMDSA-N	614.724	3.009	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)ccc1OCC(N)=O	409218091	CPJRKLRWRSGEFG-LSCVHKIXSA-N	507.927	3.417	0	40	KGAB	
CC(=O)N1CCN(Cc2cccc(OCCCN3CCCCCC3=O)c2)C[C@@](O)(COc2ccc(F)cc2)C1	585280441	NOYINYJHJSQTFT-PMERELPUSA-N	541.664	3.471	0	40	KGAB	
O=C1NC2(CCOc3cc(-c4ccccc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(C(=O)NC1CCCCC1)CC2	1548889897	LRHFVDSTDQSLOH-FTJBHMTQSA-N	596.750	3.253	0	40	KGAB	
CCCNC(=O)[C@@H]1CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCCCCOc2ccccc2C(=O)N1	1615160652	QMZPUWFKBRNGTB-DTXPUJKBSA-N	649.833	3.419	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1	3173208	VCJGZMYRZFFWET-UHFFFAOYSA-N	517.633	3.177	0	40	KGAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)cc1	6281304	MZAFGSYZQGFDPQ-HSZRJFAPSA-N	503.563	3.334	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc(C)cc3C)[C@H](C)C(=O)NC3CCCC3)n2)cc1OC	12701376	IXDRJIMRKKXEEE-LJQANCHMSA-N	506.607	3.455	0	40	KGAB	
C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCCCC3)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	15913176	TXVMJEBOILTCGG-SFHVURJKSA-N	526.611	3.489	0	40	KGAB	
NC(=O)C1CCN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)CC1	16491194	XWBKBQWCGAEVMG-UHFFFAOYSA-N	503.930	3.278	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cc(C)ccc4C)CC3)cc2c1	20080067	LSMKRYRLLMRJAD-YIXXDRMTSA-N	529.645	3.231	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)S(=O)(=O)c2ccccc2)cc1	60015931	TYRZEJCQIBHUHZ-UHFFFAOYSA-N	559.666	3.322	0	40	KGAB	
Cc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)cc1	70680864	VOGOYZBRYAAJMC-NVQXNPDNSA-N	550.700	3.491	0	40	KGAB	biogenic
CC(C)(CO)c1cc2cc(NC(=O)C3(c4cccc5c4OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO	95743504	NXDMCSXKTNIDTQ-OAHLLOKOSA-N	520.504	3.395	0	40	KGAB	
COc1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OCc1ccccc1	100166231	MLPIFWIIJTZXJZ-UHFFFAOYSA-N	541.651	3.422	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2cccc(F)c2)cc1OC	100413169	JQIISYVCTFRNOS-LVXARBLLSA-N	539.560	3.235	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]3C2=O)[C@H]2[C@@H]4Sc3[nH]c(=O)sc3[C@@]2(C)CC)cc1	101273397	HPNONBOBUBEYER-NOATUVQYSA-N	555.678	3.261	0	40	KGAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2	101338620	ZGLIELMHMJYRDT-ZCTJEENXSA-N	538.535	3.199	0	40	KGAB	
CC[C@@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1Cc1ccccc1)N(C)C	103121482	BZGXFBYYDLPOIA-RDPSFJRHSA-N	572.757	3.479	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	111495567	VTHIGMXWURBKHO-HVUZKSCUSA-N	525.627	3.255	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1OC	113516486	UUPLUXFYDSHEBW-UHFFFAOYSA-N	558.632	3.067	0	40	KGAB	
CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)C1=O	195528922	QZVBUPIEIKHHGM-RWYJCYHVSA-N	560.648	3.200	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223037889	JFBVPJDFDWOXPU-KRWDZBQOSA-N	540.082	3.455	0	40	KGAB	
Cc1ccc(OCCNC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1Cl	224134549	LBZBUPNEIGHVPQ-UHFFFAOYSA-N	522.792	3.214	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224196245	DIYHBSWWWPUSLU-NRFANRHFSA-N	524.481	3.467	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224432391	BOCBRYQPBCCVCU-NRFANRHFSA-N	503.665	3.268	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224680240	VLSLTHJTROSCKS-GOSISDBHSA-N	524.481	3.467	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225479076	SALKXPXDEVZHFV-DENIHFKCSA-N	517.648	3.294	0	40	KGAB	
CCOc1ccc(-c2noc(CN(C)C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n2)cc1	225542821	XSCZHIXNYLPEGO-SFHVURJKSA-N	502.568	3.334	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	225716726	PTBIVQWXDXGOCT-SFHVURJKSA-N	554.507	3.413	0	40	KGAB	
COc1ccc(C(=O)N2CCC(COc3ccc(F)cc3)(CC(=O)N3CCOCC3)CC2)cc1OC	257294768	QVQIJBGRIVJQOL-UHFFFAOYSA-N	500.567	3.393	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(I)c1OCc1ccc(F)cc1	408588005	AWWVTAYVNSEDMN-LZYBPNLTSA-N	540.285	3.385	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1Cl	408592882	OYWWYFXUDZSMOT-UHFFFAOYSA-N	509.993	3.114	0	40	KGAB	
COc1ccccc1N1CCN(S(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)CC1	408604911	MDLJAMFZVVDUCV-FQEVSTJZSA-N	501.649	3.422	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccccc2)c(OC)c1	408615485	ATYFWTWFYCPVGX-OAQYLSRUSA-N	553.637	3.447	0	40	KGAB	
COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)cc2C1=O	408691084	YDMRKYJSIWKOGY-UHFFFAOYSA-N	503.349	3.494	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c2=O)=N1	409139286	CCUSUJNOSIOCDV-QKJBWNOYSA-N	559.644	3.432	0	40	KGAB	
CCN1CCN(C(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1	409312184	DRTJWMSOVMCRSQ-UHFFFAOYSA-N	514.873	3.458	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409387731	JPTWIEIPVVRNSQ-NPJIAGGLSA-N	584.679	3.215	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCCn3ccnc3)c(=O)cc1[C@@H](NC(C)=O)CC2	524731759	JRISIQWDKCMSFL-ZCYQVOJMSA-N	609.749	3.410	0	40	KGAB	biogenic
Cc1cc(CCC(=O)NCCN2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)nc([C@H]2CCCN(S(C)(=O)=O)C2)n1	643561339	GEFSBUHMWZHFCG-LJAQVGFWSA-N	668.905	3.367	0	40	KGAB	
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H](C)O[C@@H](Nc2ncnc3[nH]cnc23)[C@@H](O)[C@H]1O	5439695	VCEWFFSOGKSWLL-PUGACXKFSA-N	575.755	3.170	0	40	KGAB	
COc1cc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc(OC)c1OC	6906254	OQXXBZKMCSDFPG-QHCPKHFHSA-N	597.650	3.026	0	40	KGAB	
COc1ccc2nc(N3CCN(C(=O)[C@H]4CCCN4S(=O)(=O)c4ccc(C)cc4)CC3)sc2c1	8893997	DVCMQLQKFZCXJV-OAQYLSRUSA-N	500.646	3.115	0	40	KGAB	
Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1	12706172	UCKNEGFVZGWVSX-WMZHIEFXSA-N	521.643	3.433	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1sc(C)nc1-c1ccc(F)cc1	12998706	RRZWUCWHIYVVRG-UHFFFAOYSA-N	505.593	3.468	0	40	KGAB	
Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1	14361329	BDRRJJPUWYBZFR-UHFFFAOYSA-N	522.579	3.042	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)cc2c1	19940338	VKVVZFAYXZJZRE-RPLLCQBOSA-N	513.646	3.218	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1F)c1ccc(F)cc1	23511071	JNSGZVCMJMQXQN-UHFFFAOYSA-N	515.538	3.452	0	40	KGAB	
COc1cc([C@H]2CN3C(=O)CN(CCN4CCOCC4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C	70692268	QPICWSILHSKEHS-IPBJYNAHSA-N	546.668	3.327	0	40	KGAB	biogenic
C[C@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc2c1CCCC2	100391424	RIZZAEXWEKJFCH-BYSXZPGUSA-N	553.681	3.462	0	40	KGAB	
CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1	100769233	BODJOSHFTARYQU-YDLSIGKMSA-N	513.635	3.347	0	40	KGAB	
CCN(CC)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	101175063	UNWQKNQSSDQBDI-SKXRWJGOSA-N	527.668	3.231	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]3C2=O)[C@H]2[C@H]4Sc3[nH]c(=O)sc3[C@]2(C)CC)cc1	101273394	HPNONBOBUBEYER-HNNYAMSOSA-N	555.678	3.261	0	40	KGAB	
CCCCNC(=O)C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4)CC3)N2C1=O	101385372	XRXSCBRJUQWTTE-QHCPKHFHSA-N	532.670	3.034	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3C(=O)O)c(=O)n2[C@@H]1c1ccccc1OC(C)C	111495670	BLHSKNDEJWDDTF-LJJBLSSYSA-N	506.580	3.284	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1)c1ccc2c(c1)OCO2	112236671	ATOOWVOQVNPKIO-UHFFFAOYSA-N	577.637	3.028	0	40	KGAB	
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]1O	118915369	VPUNMTHWNSJUOG-IFSVSJAPSA-N	534.690	3.110	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222866732	ATQJZYDLXHQAIS-JOCHJYFZSA-N	510.056	3.447	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222891752	XTDGKPDUHOSXNE-DEOSSOPVSA-N	503.665	3.428	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223051345	FMTCZBAJFMHMHR-QGZVFWFLSA-N	540.480	3.167	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223073219	AEVADXWRCJZFQR-FQEVSTJZSA-N	503.665	3.410	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223508424	HRQWNHXKWHLRCX-SFHVURJKSA-N	510.056	3.303	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223720973	FSFCBDWCWINAMD-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223904344	MVVNACBNYZJWFC-QGZVFWFLSA-N	570.506	3.176	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224062129	MGQBVBLPZSRRTR-XMMPIXPASA-N	545.702	3.380	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224510108	DYJJPROQWNTOBQ-LJQANCHMSA-N	526.442	3.472	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224627056	XVHBBNRHNMWQNV-JOCHJYFZSA-N	503.665	3.227	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224627158	DMQNYMFOQJOMEH-XMMPIXPASA-N	503.665	3.227	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225396730	XOKWJDBMSGYSII-QZTJIDSGSA-N	601.507	3.398	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	225429088	CANMOEJXGSSVBL-GOSISDBHSA-N	501.555	3.323	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)cc1	225476743	AHARTEQVTYMWNA-UHFFFAOYSA-N	505.662	3.209	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3OC)Oc3cc(C)ccc32)cc1	260853224	VYHQIVYJNKCNIR-RUZDIDTESA-N	512.584	3.164	0	40	KGAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1	260853780	AGMAVXHYZBKLJM-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	261013083	USDCSIGPJOOBFT-IRLDBZIGSA-N	503.665	3.492	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC(=O)O)cc3Br)c(=O)n2[C@H]1c1ccc(C)cc1	408827108	KGIXNJQRKIYODO-ZSOQTWPFSA-N	601.475	3.341	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)ccc4O)c(=O)n32)cc1OCC	408932240	BQYXBOOEHZLKER-BYUJNSPJSA-N	514.987	3.175	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1	409016057	BHIYOUYQOSDUCG-VSSQWIBESA-N	572.643	3.298	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409030885	FPGZERIPKDRVEM-VCDQAHEJSA-N	617.076	3.116	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409077859	ANCYNKBLSVKMGU-JGZDWKDESA-N	558.454	3.363	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1cc(Br)ccc1OC	409159821	ABWNWXLRGDQXMA-VFJWVMJUSA-N	582.476	3.306	0	40	KGAB	
CC(C)(C(=O)NCc1cccnc1)N(CCc1c[nH]c2ccccc12)C(=O)CN1C(=O)c2ccccc2C1=O	575443624	FBVYWMKLYVHVGD-UHFFFAOYSA-N	523.593	3.325	0	40	KGAB	
Cc1c(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)nnn1-c1ccc(Cl)cc1	643554948	SPEGHIZAKXMIOZ-MHZLTWQESA-N	524.021	3.362	0	40	KGAB	
O=C1CCCCCCCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC[C@@H](C(=O)NCc2ccc(CN3CCOCC3)cc2)N1	643584669	HIYOINLOWHWMJT-LQJZCPKCSA-N	663.860	3.474	0	40	KGAB	
O=C(Cn1c(=O)c2ccccc2n(Cc2cn(-c3ccccc3)nn2)c1=O)NCc1ccc(Cl)cc1Cl	1889303104	YLWVFEZDIYUKCZ-UHFFFAOYSA-N	535.391	3.415	0	40	KGAB	
O=C(Nc1ccccc1C(F)(F)F)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	655957	TYQWVMDPEUXFLY-JOCHJYFZSA-N	553.584	3.408	0	40	KGAB	
COc1ccccc1OCCNC(=O)NCCCCCCNC(=O)NCCOc1ccccc1OC	8767908	XASPTAWGLJKCJA-UHFFFAOYSA-N	502.612	3.320	0	40	KGAB	
CCOC(=O)Cc1cc(I)c(CC(=O)OCC)cc1I	9034286	MQCRMQAHMHABFB-UHFFFAOYSA-N	502.086	3.107	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3C)cc2)c(OC)c1	10330944	KDJKLUSYLOALHN-UHFFFAOYSA-N	519.601	3.437	0	40	KGAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c(=O)[nH]c1=O	12849520	QARCXAJDXDVMGI-UHFFFAOYSA-N	503.559	3.022	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccc(OC)cc4)CC3)cc2c1	22866433	OWHAYWVVWLONQH-LSYYVWMOSA-N	543.672	3.172	0	40	KGAB	
CCCN1C(=O)N(CCC)C(=O)C2(Cc3ccccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O	35877178	ZFIJMFCEFYASRX-VWLOTQADSA-N	518.614	3.259	0	40	KGAB	
CCN(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)S(=O)(=O)c1cc(Cl)ccc1Cl	39985906	JSVRCMQPTZYIHG-UHFFFAOYSA-N	503.360	3.216	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(C)c5)sc4n3)CC2)cc1	41077546	KZHZMFUYMOYMHK-UHFFFAOYSA-N	525.656	3.032	0	40	KGAB	
COC(=O)c1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1	41077572	MGMTXXKIXXCEBV-UHFFFAOYSA-N	518.599	3.263	0	40	KGAB	
Cc1cc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccc(C(F)(F)F)cc3)cc2)n(C)n1	67896827	AJZQKQYQYUGQLA-FYYLOGMGSA-N	502.493	3.461	0	40	KGAB	biogenic,in-vitro
CCOc1ccccc1-n1nnnc1SCC(=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O	97979757	PUYVKGWOHZRFLY-UYRXBGFRSA-N	528.591	3.145	0	40	KGAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](c3ccc(OC)cc3)N[C@](Cc3ccccc3)(C(=O)OC)[C@@H]2C1=O	100915232	YJTIKQVBSVAFNQ-INVAMZEASA-N	528.561	3.086	0	40	KGAB	
O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21)Nc1ccc(Br)cc1	101078487	ZXRGPEPAPCLVSO-HOTGVXAUSA-N	507.142	3.144	0	40	KGAB	
Cc1c(CC(=O)NCC(=O)NCC(=O)N[C@H](CSCc2ccccc2)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4	102496968	AFWFJKJOCHUZDR-XMMPIXPASA-N	619.696	3.004	0	40	KGAB	
O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)s1)NC(=O)NC1CCCC1	103101855	PSTCLYHDUFIJAR-UHFFFAOYSA-N	530.422	3.237	0	40	KGAB	
COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)N4CCN(c5ccccc5)CC4)C(=O)N23)cc1OC	150408590	JHSYJCZWCFFEIY-MHZLTWQESA-N	640.766	3.493	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)ccc3C)S(C)(=O)=O)cc2)n1	215925987	BJYVNAGUCLGWNQ-UHFFFAOYSA-N	538.051	3.261	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222803888	KLLXBEAYQADZNI-FQEVSTJZSA-N	555.653	3.071	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223438468	QQXNPUGMMCCFLT-NRFANRHFSA-N	503.665	3.412	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223910546	YSBQICQAIJTQME-MRXNPFEDSA-N	500.448	3.476	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224141715	YYIMEUIOZUSFON-XMMPIXPASA-N	543.686	3.480	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224540200	OMWLNHCNVMPTKO-XMMPIXPASA-N	501.649	3.327	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224972598	IHWSPUAMPCIREL-HNNXBMFYSA-N	526.442	3.472	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	224990076	CPYVPMJDYHCFRC-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225435096	KBTBYDJIBFVDEF-QFIPXVFZSA-N	503.665	3.146	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225452921	LYBIMQVICRNQTA-OAHLLOKOSA-N	530.872	3.340	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3cc(OC)c(OC)c(OC)c3)C2)cc1Cl	260740070	LGKUFGXLNIOBKU-KRWDZBQOSA-N	527.039	3.434	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	260771982	GOTBPGJOHPLSPI-HXUWFJFHSA-N	531.675	3.336	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC(=O)OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408830228	OVEYJSSCQNPFEQ-GXPYYPFNSA-N	615.502	3.430	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cccc(OC)c4OCC)c(=O)n32)cc1OCC	408943603	LQYHQAFPXXIPFZ-CRYHJCRISA-N	538.622	3.223	0	40	KGAB	
COC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1Br	409235962	QVMMDYMWTPQYHR-CXUHLZMHSA-N	597.216	3.303	0	40	KGAB	
COC(=O)C[C@H](c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O)c1cc2cc(OC)ccc2[nH]c1=O	524729731	HCHPHOLYVNMMAL-QFIPXVFZSA-N	576.602	3.466	0	40	KGAB	biogenic
C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCSCc1nc(O)c2c3c(sc2n1)CCC3	524732778	NBZZSPHYQMFMLW-OKDKDVNESA-N	510.641	3.345	0	40	KGAB	
CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCCOc2ccc(OC)cc2)NC(=O)c2ccccc2OC[C@@H](CC(C)C)NC1=O	643564667	YSGOAMSZEMKFTG-NBTXWSPXSA-N	610.752	3.223	0	40	KGAB	
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)CN2CCc3ccccc32)c1	643584442	ATHABVKXMRAHMG-HEEUHZSFSA-N	625.807	3.296	0	40	KGAB	
COc1ccc(CN2CCC3(CCOc4cc(-c5cccc(OC)c5)ccc4S(=O)(=O)N4C[C@H](O)C[C@H]4C(=O)N3)CC2)cc1	1548891171	YIYRRRJHURYECX-UHSQPCAPSA-N	621.756	3.428	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCCN(CCCNS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	4256047	DGLWWXSXFWPANL-UHFFFAOYSA-N	593.793	3.340	0	40	KGAB	biogenic
COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)ccc3c2=O)cc1	4766470	UKSWXUOFEVOOHL-UHFFFAOYSA-N	504.974	3.363	0	40	KGAB	
Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1	12476848	IIESDBARQOLVTJ-LADGPHEKSA-N	508.598	3.451	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3ccc(C(=O)O)cc3OC)ccc2C)cc1	12566279	RMJGTZDGAQSTHX-UHFFFAOYSA-N	506.558	3.312	0	40	KGAB	
Cc1cc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2cc1C	19940822	FRKULPBCDHSHSJ-QFQXNSOFSA-N	517.609	3.361	0	40	KGAB	
C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1)c1ccccc1	20032963	GLWFPWWFYMODMH-HXUWFJFHSA-N	529.684	3.225	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)N1CCN(Cc2ccco2)CC1)OCO3	20084314	STVPKEFFSAIPDX-VWLOTQADSA-N	517.590	3.249	0	40	KGAB	
O=C(NCc1ccccc1-n1ccnc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	20461955	RXFIRANONXKKAH-UHFFFAOYSA-N	517.449	3.493	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)c(C)c1	32838762	COYHIHTWMCBYPQ-UHFFFAOYSA-N	509.024	3.191	0	40	KGAB	
COc1ccccc1NC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)Nc2ccccc2OC)[C@@H]1c1cn(C)nc1C	36011670	FQWCBUUYKRAPEV-MEWSVHOLSA-N	520.586	3.063	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1F)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100377857	ZSVTZNDWNLHJBR-IDISGSTGSA-N	583.613	3.175	0	40	KGAB	
COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)NC[C@@H](c3ccc(OC)cc3)N(C)C)c2)N(C)C)cc1	102856166	QJSUBOHMALVPTA-IZLXSDGUSA-N	554.713	3.318	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CS(=O)(=O)N4CCCC4)cc3)cc2)n1	215910143	PNASIHJFBZUUQO-UHFFFAOYSA-N	529.644	3.072	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222805657	NRVHWJLNJYRQHS-MRXNPFEDSA-N	524.039	3.167	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223440145	ZCAILHYVSSCPLT-VWLOTQADSA-N	629.732	3.478	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223599324	JGGCYLQNRZRIGX-HSZRJFAPSA-N	503.665	3.492	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	223811808	DHSCTHOBIIFKNL-FQEVSTJZSA-N	529.659	3.356	0	40	KGAB	
COc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1	224543314	HMUNCYMXETZCQN-UHFFFAOYSA-N	509.628	3.039	0	40	KGAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1	225080693	CVGPYURNVQCRAW-UHFFFAOYSA-N	529.596	3.259	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)s1	225174560	AEGNWKCBPPZMNT-UHFFFAOYSA-N	506.631	3.254	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225587130	DDHYIVFVASGKHV-RUZDIDTESA-N	529.609	3.425	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1	225999911	WOXJXQDGOVGXLA-UHFFFAOYSA-N	515.657	3.084	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)CC2)cc1	226074916	ABUQLCRVVKZEOL-MUUNZHRXSA-N	563.676	3.249	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260811511	SKTCIWFEIRZKKK-HXUWFJFHSA-N	559.685	3.099	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1ccc2c(c1)OCCO2	408702116	CKAWIGUCOXEMIA-UHFFFAOYSA-N	501.605	3.269	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)ccc3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408718930	WMHIYGGYMMPWEA-ZRELAVNMSA-N	606.438	3.126	0	40	KGAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	409168783	SRWBUTBVRXRNCS-UHFFFAOYSA-N	641.509	3.146	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(I)c1OCC(=O)OC	409236325	DYCPQGJXPLFIDK-YBFXNURJSA-N	607.401	3.336	0	40	KGAB	
CC1(C)NC(=O)C[C@@H](C(=O)NCC(C)(C)c2ccc(F)cc2)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)NC1=O	643567948	BMMYURXVBMJSRH-VPUSJEBWSA-N	602.707	3.423	0	40	KGAB	
Cc1ccc(C(C)C)c(OCCNC(=O)[C@@H]2CCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)c1	643580546	OHJDVGWOYOJIQU-KYJUHHDHSA-N	644.769	3.476	0	40	KGAB	
COc1cc([C@H](CC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2O)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC	1547204165	KPYBSGQVOXCDGZ-VSTDWJMWSA-N	689.780	3.402	0	40	KGAB	biogenic
CCOC(=O)c1cccc(NC(=O)[C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1	9459411	CAUZPVCLPDGQBS-DEOSSOPVSA-N	527.643	3.202	0	40	KGAB	
NS(=O)(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)ccc2Cl)c1	13109739	XBGLCAQJWNKIGF-UHFFFAOYSA-N	524.064	3.487	0	40	KGAB	
CCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1	36321662	JIEYYYGZLRFRIC-LMMKCTJWSA-N	509.024	3.440	0	40	KGAB	
O=C(COC(=O)Cn1c(C(=O)OCC(=O)NC2CCCCC2)cc2sccc21)NC1CCCCC1	72336301	NTFIRVCETWAVAS-UHFFFAOYSA-N	503.621	3.301	0	40	KGAB	
COc1ccc(-c2nnc(SCC(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)n2C[C@@H]2CCCO2)cc1	97979771	NOMQHRQYKDKGAA-ODLJZMMESA-N	580.692	3.473	0	40	KGAB	
COc1cc(/C=c2\sc3n(c2=O)N[C@@]2(c4ccccc4)N(C)C(=O)N(C)[C@@]2(c2ccccc2)N=3)cc(Br)c1O	98002778	MYYIEHNDDIGVMI-OCYVMKLUSA-N	606.502	3.095	0	40	KGAB	
CC[C@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12	100164682	GDCCEAZLXYOVIS-LDXMAONSSA-N	520.589	3.005	0	40	KGAB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(S(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1	100842905	GPHWYVMRAPZQDS-PLBXOQJTSA-N	540.597	3.142	0	40	KGAB	
O=c1cc(CN2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)nc2sc(-c3ccc(Cl)cc3)nn12	102350115	FNPXCCUWACNGFS-UHFFFAOYSA-N	538.001	3.256	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)c(Cl)c3)C2=O)cc1	102872489	XYBJCHDTEYNNCH-QFIPXVFZSA-N	527.430	3.430	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105496912	REMGFJVUZRHHLH-HSELDNCXSA-N	589.464	3.292	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223070243	XUSNLVLRQRMLHK-FQEVSTJZSA-N	503.665	3.410	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223856527	BJNYYMPIPITYDO-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)c4ccc(C)cc4)s3)n2)cc1	224246975	LBSNODHYCBABIZ-UHFFFAOYSA-N	514.589	3.368	0	40	KGAB	
O=C(CSCc1ccc(Cl)c(Cl)c1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224491072	DTWNDCFECGEADP-UHFFFAOYSA-N	519.472	3.443	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccccc2)c1	224709468	DFVFLKWBYALRGB-UHFFFAOYSA-N	539.654	3.048	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225373245	DPKFPQYZOPWMOO-QFIPXVFZSA-N	519.664	3.112	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408772528	MMDYCYRWIYPSAC-ZMUHTPIZSA-N	547.402	3.414	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409158424	LDJHOQVNGLNNAH-FNUHDPNESA-N	530.549	3.417	0	40	KGAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)cc1OCCn1cc(C)cn1	585281612	NCOAQUTVOGBYBE-UIOOFZCWSA-N	502.011	3.309	0	40	KGAB	
O=C1C[C@@H](C(=O)NCCc2c[nH]c3ccccc23)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCCC2)N1	643576611	WANNNDLTNBYXII-LQJZCPKCSA-N	706.844	3.461	0	40	KGAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2ccc(OC)c(CN(C)C)c2)Cc2ccccc21	643589032	LYKRRLNEQUOXKY-UHFFFAOYSA-N	510.679	3.493	0	40	KGAB	
COc1cc(NC(=O)CN2CC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)cc(OC)c1	1615127579	SFTZLDMQJTYDEB-ARVREXMNSA-N	604.748	3.323	0	40	KGAB	
CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(N)=O)C1	3007211	KNYDCSRNXHUAGO-UHFFFAOYSA-N	504.678	3.431	0	40	KGAB	
CC(C)C[C@H](C(=O)N1CCOCCN(C(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)CCOCC1)N1C(=O)c2ccccc2C1=O	4018412	SGWBHKDLRXVLRG-LOYHVIPDSA-N	660.768	3.112	0	40	KGAB	
COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4ccc(NC(C)=O)cc4)c(=O)n2C3)cc1	4150084	RUUGMAJKFIJXSX-RBUKOAKNSA-N	551.625	3.267	0	40	KGAB	biogenic,in-vitro
COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4ccc(OC)cc4)c(=O)n2C3)cc1	4150085	VXJDNKBDYOSXFB-ZWKOTPCHSA-N	524.599	3.318	0	40	KGAB	biogenic,in-vitro
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)cc1	7061068	IIAZGLUWVQPREC-AJTFRIOCSA-N	590.662	3.251	0	40	KGAB	
NC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1	8721836	OGXDLKMCOVHRPX-UHFFFAOYSA-N	502.390	3.378	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)CNCc2ccc3c(c2)OCO3)c1	13098034	WJWPONSKHYQQJI-UHFFFAOYSA-N	502.637	3.164	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2c(C)cc(C)cc2[nH]c1=O)N1CCN(c2cc(C)ccc2C)CC1	20083544	DNJOWVXHSFHVIH-SANMLTNESA-N	501.635	3.306	0	40	KGAB	
COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	20150726	NKNSJRNLYOTINT-FAWUNYRSSA-N	504.564	3.124	0	40	KGAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)N(c1ccccc1)S(C)(=O)=O	44842666	HXHGSEGZWPPIJV-OAQYLSRUSA-N	517.633	3.078	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)cc(C(=O)OC)c1	59834351	QZIMDQYGGXDELP-HSZRJFAPSA-N	540.594	3.105	0	40	KGAB	
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59837502	YWJHRZBLWJICPL-UHFFFAOYSA-N	537.679	3.250	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1	60028203	AMTCXBCHHSCWPW-UHFFFAOYSA-N	553.678	3.189	0	40	KGAB	
COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)nnc1SCC(=O)N1CCc2ccccc21	97985060	LDJGGFQBQUMNCH-UHFFFAOYSA-N	606.730	3.138	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CCCN3CCOCC3)[C@H](C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)cc1OC	100276790	OSEUIJPKKJDCTP-PMERELPUSA-N	623.730	3.238	0	40	KGAB	
CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3n2C)cc1	100338064	IGXRZOMBZCSFSY-IADCTJSHSA-N	580.649	3.346	0	40	KGAB	
CCCC[C@H](C(=O)N1CCOCCN(C(=O)[C@@H](CCCC)N2C(=O)c3ccccc3C2=O)CCOCC1)N1C(=O)c2ccccc2C1=O	150477370	URNRRTDJEMUGDQ-LOYHVIPDSA-N	660.768	3.400	0	40	KGAB	
CC[C@H](C)[C@@H]1OC(=O)C(C)(C)[C@H](O)[C@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@H](C)OC1=O	160459434	JIJATTFJYJZEBT-UDIHFTGESA-N	698.766	3.072	0	40	KGAB	biogenic
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223206062	PYFUJOOSLWZGGH-VWLOTQADSA-N	551.665	3.266	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223378656	XIQNQGLOGVJIBW-AREMUKBSSA-N	539.654	3.453	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223624660	BJWRCHQXNYWMHD-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O	224393803	KWWUCYOBOZNYDL-VWLOTQADSA-N	551.731	3.218	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224568462	TUHAIFOCIWCKKW-OAQYLSRUSA-N	540.480	3.167	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225561265	HIAVIDORBUVHLX-SFHVURJKSA-N	510.056	3.447	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225655696	IPVJKJBHJOBDPO-XMSQKQJNSA-N	535.638	3.085	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C	225713434	FKYDFMCCQALZJA-UHFFFAOYSA-N	511.647	3.238	0	40	KGAB	
COc1c(O)cc([C@@H]2Oc3c(c(O)cc(O)c3[C@@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)cc4)[C@H]3O)C[C@H]2O)cc1O	255981510	JPFCOVZKLAXXOE-LEZVGZISSA-N	592.553	3.298	0	40	KGAB	
C[C@@H](CC[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	257555658	UNCMRQFSKAVFQU-AMSLCDLBSA-N	638.883	3.296	0	40	KGAB	biogenic,in-vitro
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260993515	QIIKBVQEIWBZCO-RTWAWAEBSA-N	531.675	3.254	0	40	KGAB	
COc1cccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccccc2)c1	408619241	LGRUAKSDRDRDMW-QFIPXVFZSA-N	523.611	3.438	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)c(C)cc1Br	408652266	GCYPMUZKYUKTHW-HNNXBMFYSA-N	522.783	3.395	0	40	KGAB	
CCCOC(=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	408685555	LLANKSIVVFDRII-CJCICUGMSA-N	530.577	3.154	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1C(=O)N1CCCCC1	408693257	LOPUECZQZMRYIN-UHFFFAOYSA-N	508.600	3.447	0	40	KGAB	
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(OCC)c1	408832657	YHZJVBQXDMDZRM-VCDQAHEJSA-N	708.527	3.282	0	40	KGAB	
COC(=O)C(=Cc1cc(I)c(OS(=O)(=O)c2ccc(Cl)cc2)c(OC)c1)C(=O)OC	409072942	FLVWUDSMHNQPGZ-UHFFFAOYSA-N	566.753	3.450	0	40	KGAB	
COC(=O)COc1ccc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1I	409390017	DEQYXBZLOFHJDE-NVMNQCDNSA-N	520.348	3.230	0	40	KGAB	
CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	952844643	DGJYXRGKFXEUEM-UOKIHGAGSA-N	822.046	3.026	0	40	KGAB	biogenic,in-vitro
O=C(CN1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)Nc1ccc(F)cc1	2037879157	BKAOKCHIUNDKOJ-VCTRFXNDSA-N	562.686	3.445	0	40	KGAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2nc(CN3CCCCC3)nc3sc4c(c23)CCC4)CC1	2644261	TXEZNIVSAZOAKA-UHFFFAOYSA-N	555.726	3.448	0	40	KGAB	
CC[C@@H](C)NC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc2c(c1)OCO2	2976225	ULOGBIMMRNAHQR-QGZVFWFLSA-N	510.616	3.017	0	40	KGAB	
CCOC(=O)c1c(C)[nH]c(C)c1C(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O	3336634	NLIJETOSXMWPLP-UHFFFAOYSA-N	539.592	3.461	0	40	KGAB	
COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	12498010	DPARYAMXKANGKR-IMBSWCNGSA-N	502.498	3.116	0	40	KGAB	
CC[C@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1Cc1ccccc1)N(C)C	14094868	BDFLLAOUFLSRPB-OXJNMPFZSA-N	502.666	3.106	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)N1CCC[C@@H]1C(=O)O	15959163	JXLKCKHEADTSCK-MKUOGADSSA-N	528.609	3.244	0	40	KGAB	biogenic
O=C(NCc1ccccc1)[C@H]1N(Cc2cccs2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@]21O3	33939877	LQXVQUQYORGGFS-QWPPCQAFSA-N	517.582	3.493	0	40	KGAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1	97946077	KPFGRURTIQMVAO-BIWBSIMWSA-N	604.637	3.254	0	40	KGAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(O)cc2)cc1Cl	100284848	NTTOXKKZHJAVCV-UWJYYQICSA-N	544.033	3.175	0	40	KGAB	
COc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335069	VQOPNZGKEUPNKK-CHJDUVSTSA-N	617.659	3.251	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1F)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100377868	ZSVTZNDWNLHJBR-JIPXPUAJSA-N	583.613	3.175	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2cccc(Cl)c2)cc1	113634385	DAYZEMFVEYRSQS-UHFFFAOYSA-N	578.112	3.385	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	216019297	QCWJUVMWZJAQGW-QFIPXVFZSA-N	542.683	3.496	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222883800	ABGNHZXGOLGHBS-DEOSSOPVSA-N	532.707	3.257	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222954561	HKCJJWYECJYZJX-HNNXBMFYSA-N	503.518	3.164	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223915507	UJGJKBGBQDZGPK-OAHLLOKOSA-N	546.434	3.437	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224576503	KSGLKGRDSNRKMW-QFIPXVFZSA-N	554.507	3.476	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225027196	BVCHHASIBDDNCK-NHCUHLMSSA-N	503.665	3.410	0	40	KGAB	
O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCc3nc(-c4cccc(Br)c4)no3)ccc21	225355380	OUDLUUJJYPRGJL-UHFFFAOYSA-N	503.378	3.277	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225531682	VVIHHWSUWHPNEQ-AREMUKBSSA-N	523.655	3.156	0	40	KGAB	
CC(C)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](c3ccccc3O)c3sc(=O)[nH]c3S[C@H]12	245228923	JCKKXGZNNQHJKE-KJIZSWAKSA-N	514.625	3.115	0	40	KGAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cc(OC)ccc4OC)C(=O)[C@H]3[C@H]3c4ccccc4C=NN23)cc1	248141696	QKHAKCBSXYIUTO-POTDNYQPSA-N	511.534	3.474	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1	260863083	VKLBCQSLBMVZNQ-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)S(=O)(=O)c1ccc(C)cc1	408603974	GNYQXIKQRRRHMK-UHFFFAOYSA-N	508.600	3.336	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)cc(OC)c4OC)c(=O)n32)cc1OCC	408948345	RFMDIYSNYVNUIZ-PKGQOAHCSA-N	650.491	3.437	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1	409005757	VFWATPLSZOQUPK-UHFFFAOYSA-N	514.431	3.485	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(OC)cc(OC)cc3OC)c(=O)n2[C@H]1c1ccccc1OC	409083504	BEAKZBVSGWHXOJ-MKWGYRPRSA-N	551.665	3.138	0	40	KGAB	
COc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1Cl	409183662	FJEQWTKSDWZGHL-QFIPXVFZSA-N	550.058	3.051	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	1278085	CCFYECHRDMABMS-INJUALFYSA-N	555.653	3.263	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2c(C)cc(C)cc2[nH]c1=O)N1CCN(c2nc3ccccc3s2)CC1	6301863	ZWTPQKKZPBHFOJ-XMMPIXPASA-N	530.658	3.299	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2)cc1OC	12485652	IQOKSAIIHTXXLW-LVXARBLLSA-N	521.570	3.096	0	40	KGAB	
O=C(NCCN1CCOCC1)/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)NC(=O)c1ccco1	19863390	SPACONAIAJGOLY-QQTULTPQSA-N	511.582	3.352	0	40	KGAB	
COc1cc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1OC(C)C	25393185	QHMWAUZACLYETP-UHFFFAOYSA-N	526.611	3.326	0	40	KGAB	
COc1cc([C@@H](C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)[C@@H]2COc3ccccc3O2)cc(OC)c1OC	38141505	DJHJBSJEMNMGQL-VMPREFPWSA-N	597.709	3.203	0	40	KGAB	
COC(=O)c1cc2cc(NC(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3Cl)ccc2s1	59837216	VGFQSYBPAJUJBS-UHFFFAOYSA-N	525.004	3.380	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1	59928270	SSGUWEZFTPCMLX-UHFFFAOYSA-N	528.583	3.474	0	40	KGAB	
CCCc1nn2c(=O)c(C(c3ccc(C)cc3)c3c(O)nc4sc(CCC)nn4c3=O)c(O)nc2s1	100538990	ZPSLSYLDYHRCSV-UHFFFAOYSA-N	524.628	3.420	0	40	KGAB	
O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	103073474	PAEICLLMUXGDDG-UHFFFAOYSA-N	559.660	3.441	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	197962140	RDWNAWWMVONJFH-UHFFFAOYSA-N	657.727	3.454	0	40	KGAB	
OC[C@H]1O[C@](O)(Cc2ccccc2)[C@@](O)(Cc2ccccc2)[C@](O)(Cc2ccccc2)[C@@]1(O)Cc1ccccc1	199335415	ZQJKNSABFBWJMU-BGSSSCFASA-N	540.656	3.230	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2	222575920	YAVWDZRNYVWQTC-DEOSSOPVSA-N	555.628	3.097	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	222592436	WSGYCSJEVCADSI-GOSISDBHSA-N	501.555	3.323	0	40	KGAB	
Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4c(c3)N(S(=O)(=O)c3ccc(Cl)cc3)CC4)ccc21	223029965	URBAGXLLLWQRKX-UHFFFAOYSA-N	519.988	3.337	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223423943	VVSAENSXMJKRLA-SANMLTNESA-N	541.645	3.377	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224191668	RDKYNXDQRDCZGD-QHCPKHFHSA-N	511.644	3.396	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225561347	CTCWVRFHYWWXBC-VWLOTQADSA-N	511.619	3.286	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260799502	QARZQNNLVXIZEY-HXUWFJFHSA-N	503.665	3.410	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260874398	LWWHYAOXTGFBLU-GOSISDBHSA-N	554.507	3.474	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260918013	SGQMVRUQWBUURX-PMACEKPBSA-N	517.648	3.294	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc(C(=O)OC)c1	408604503	DMRUMVMBUXXJNZ-UHFFFAOYSA-N	556.593	3.419	0	40	KGAB	
CC(=O)c1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)c1	408654660	KSXIYNPRZIWHKJ-HSZRJFAPSA-N	513.550	3.083	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)ccc1Br	408670533	RAGMSWSDHBDCFB-CYBMUJFWSA-N	508.756	3.086	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)CCCCCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)no1	408685392	QOGAGONSGYYRRS-PAIGMYNKSA-N	527.577	3.917	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C)cc2)n2c(s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1	408860420	VIDTXOXURXRMOI-ABBNRAPFSA-N	549.656	3.373	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)ccc1OCC(=O)OC	409012989	SDOZBDIAEGMENB-XQNSMLJCSA-N	539.610	3.022	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409096196	KBIYRGATJZWYNK-YIECNSLDSA-N	623.728	3.071	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409162324	UBRIBWQZLJSTFB-HOGKFDNTSA-N	596.459	3.026	0	40	KGAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(I)c1O[C@@H](C)C(=O)O	409399901	LXUYQQBQSIECEP-LWHXSLQUSA-N	584.319	3.014	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(Br)c3O[C@@H](C)C(=O)O)C2=O)o1	409400288	NROFICUXAHQZPK-VYJZUSIPSA-N	527.711	3.427	0	40	KGAB	
C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3nc4ccccc4n(C)c3=O)CC2)C(=O)N1	643562354	JFRMJJAPCHXHIN-HXUWFJFHSA-N	502.615	3.466	0	40	KGAB	
CNC(=O)C12CCCCN(C(=O)C3Cc4ccccc4C3)CCOc3ccccc3C(=O)N(CC1)CC2	643574441	XGQMJAIDWNNLHG-UHFFFAOYSA-N	503.643	3.461	0	40	KGAB	
O=C(CN1CCCCCCOc2ccccc2N(CC(=O)NCCN2CCCC2)c2cncc(c2)C1=O)NCCN1CCCC1	643584672	HLGPLHVXLMOQKV-UHFFFAOYSA-N	619.811	3.039	0	40	KGAB	
Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCCCNC(=O)COc5cccc6c5C(=O)N([C@@H]5CCC(=O)NC5=O)C6=O)nn4)c3)s2)n1	1772572708	GRYRXFYWVDWPQY-SSEXGKCCSA-N	852.956	3.419	0	40	KGAB	
CCOC(=O)c1cccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1	919448	NCQFXCCWFFPNQH-UHFFFAOYSA-N	535.578	3.262	0	40	KGAB	
CC(=O)Oc1cc(C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc(OC(C)=O)c1OC(C)=O	3239227	LQVLMQCPSMZVLI-UHFFFAOYSA-N	522.304	3.329	0	40	KGAB	
COCCNC(=O)[C@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(C)c1	6280334	DGSVJJHYCUVSEJ-QHCPKHFHSA-N	532.626	3.140	0	40	KGAB	
CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2ccccc21	8593765	URYSXOLKSFVASR-UHFFFAOYSA-N	525.521	3.077	0	40	KGAB	
CC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1	12625537	HNZJVOCIVZLYKV-UHFFFAOYSA-N	503.433	3.464	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	16682417	ABPBRWSSXLUKCB-XPCGLTFESA-N	508.596	3.300	0	40	KGAB	
COc1ccc(CCN2C(=O)N=C(O)[C@]3(Cc4c(Cl)cccc4N4CCN(C)C[C@@H]43)C2=O)cc1OC	16973138	YRNHSAFVHYORFA-ATIYNZHBSA-N	512.994	3.182	0	40	KGAB	
CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1	20105633	YSURZGVUWGPJOH-CQSZACIVSA-N	502.374	3.333	0	40	KGAB	
O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCN1CCOCC1	20567899	OVGTYDWXLJVYGO-UHFFFAOYSA-N	505.946	3.003	0	40	KGAB	
COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	20762669	TXJYMBKKUNROPH-SFOWLQBLSA-N	506.562	3.385	0	40	KGAB	biogenic
CCOC(=O)C1=C(CN(CCOC)Cc2nnc(-c3cccs3)o2)NC(=O)N[C@@H]1c1cccs1	23990005	YLYWRDNTBOPSEA-LJQANCHMSA-N	503.606	3.179	0	40	KGAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	59838249	RHHGCYNJGQHBCF-VWLOTQADSA-N	606.564	3.440	0	40	KGAB	
O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2	101320770	MVVXTFVZMQMITL-AKKJASCUSA-N	538.535	3.246	0	40	KGAB	
Cc1ccc(NC(=O)[C@@H](C)N2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1S(=O)(=O)N1CCOCC1	103139406	OFBHUROJEQVHSM-GDJIYFAZSA-N	556.685	3.108	0	40	KGAB	
O=C(Cc1ccccc1)N[C@@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	104150222	SCCKZWQXJMVFBP-QINHECLXSA-N	513.878	3.197	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)c1	105019763	LDLWVBLZOYMJMY-UHFFFAOYSA-N	536.610	3.336	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105497170	GHFWLOZPKNCVHL-CBYYHRJHSA-N	538.622	3.223	0	40	KGAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	222661547	AHQPDDPIROHWFO-FQRUVTKNSA-N	537.638	3.253	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223299860	NEOKWZPVHPKYPB-LJQANCHMSA-N	546.473	3.330	0	40	KGAB	
COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223441947	AOPYNHUBRHEWNV-HHHXNRCGSA-N	541.645	3.120	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223483557	LXMFJFYRCLTNRD-OAQYLSRUSA-N	503.665	3.412	0	40	KGAB	
CC[C@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223701509	RWKRSNBTCYMCAT-GFCCVEGCSA-N	513.450	3.293	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223744936	XXVMOKSGIPJMAL-AREMUKBSSA-N	523.655	3.237	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224577706	PTSXZJFDFLLOCJ-XMMPIXPASA-N	501.649	3.327	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224699785	MCTRVYYYZOXYMN-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224971777	HQOCRHGSPVRCFM-VWLOTQADSA-N	569.655	3.485	0	40	KGAB	
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226062593	ZLVNMODZCBEHGJ-UHFFFAOYSA-N	551.706	3.293	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCc2ccc(C)cc2)cc1	260722395	ODJBJTTXJMCGHP-HHHXNRCGSA-N	537.682	3.151	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261046948	ZKCPDHARKNSGQO-OFNKIYASSA-N	533.691	3.234	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccc(Cl)cc1	408531186	ORTARBDPSVNQKZ-UHFFFAOYSA-N	524.020	3.138	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2cc(C)ccc2OC)CC1	408594339	PWNREXAUIWQXMC-UHFFFAOYSA-N	504.605	3.009	0	40	KGAB	
O=C(O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O	408594645	UORRPCREPNYFCD-VIZOYTHASA-N	554.147	3.466	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	408988917	SPSGVGKBJKIUBW-HDWLGTTHSA-N	587.448	3.033	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@H]1c1ccccc1	409154399	AELCXGVNXFLTQO-JPGMPPMYSA-N	609.704	3.173	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)ccc1OCC(=O)OC	409200236	QZLSZXLPGDYNBR-SRZZPIQSSA-N	528.539	3.083	0	40	KGAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1ccccc1	409409919	KAQJBYCQUCGVPF-UHFFFAOYSA-N	523.036	3.392	0	40	KGAB	
O=C1NC2(CCOc3cc(-c4ccccc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(CCC(F)(F)F)CC2	1548888904	BSZOHIYKWBXQDT-YADHBBJMSA-N	567.630	3.163	0	40	KGAB	
CC(C)CNC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CCCCCCOc2ccccc2C(=O)N1	1615158404	MGBLSTJEYIFWIH-SVBPBHIXSA-N	580.726	3.182	0	40	KGAB	
CC(C)=CCC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C	1903858774	RAQNTCRNSXYLAH-BNSMLHBFSA-N	638.883	3.296	0	40	KGAB	
CC(=O)Nc1ccc(NC(=O)CN2CC[C@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)cc1	2037879291	LPEZZKWOKZLOFG-DEIHTGSNSA-N	601.748	3.265	0	40	KGAB	
COC(=O)[C@H](Cc1ccccc1OC)NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	5957510	PRWHJDRMQTTXFH-RPBOFIJWSA-N	548.592	3.324	0	40	KGAB	
CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)OCC(=O)Nc2ccc(OCC)cc2)C3=O)cc1	6166174	JCEZCCSUECDKAT-LJQANCHMSA-N	617.611	3.446	0	40	KGAB	
CCCCCCc1nc(S[C@@H](C(=O)NC(=O)NC)c2ccccc2)c2c(=O)n(C)c(=O)n(CCC)c2n1	13109644	USLCTABROLLVCK-HXUWFJFHSA-N	526.663	3.312	0	40	KGAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1Cl	13677448	FXWSYQNSYQHVDY-RDJZCZTQSA-N	510.012	3.051	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	16692937	MBROAPLHFHQEMM-IGSWSUAKSA-N	508.596	3.301	0	40	KGAB	
Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1C	20108298	BMWAVZAXEVIYJP-SFHVURJKSA-N	502.618	3.292	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)CC1	20235490	IYIRNDTXNNAVKN-UHFFFAOYSA-N	524.437	3.254	0	40	KGAB	
COc1ccc(N2C(=O)C[C@@H](C(=O)Nc3cccc(OC)c3)N(NC(=O)c3ccccc3)C2=S)cc1	22828136	ZNLVCVBHWNTPBI-QFIPXVFZSA-N	504.568	3.380	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1OC	38145137	ADKDZLXGLYOHOX-HSZRJFAPSA-N	537.642	3.284	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C(C)C)cc3)S(C)(=O)=O)cc2)n1	60028812	ZUKTZCXHZAMYLO-UHFFFAOYSA-N	531.660	3.422	0	40	KGAB	
CN(C)S(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1)c1ccccc1F	60060636	OQEYWXDZHROTMI-UHFFFAOYSA-N	584.655	3.482	0	40	KGAB	
Cn1c(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c(O)c1CN1CCC(Cc2ccccc2)CC1	79191115	QKYSNDZSMKJQCB-RPBOFIJWSA-N	514.670	3.327	0	40	KGAB	biogenic
O=C1C[C@H](N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1c1ccc(I)cc1	96300828	AHQIAXJKUVIOBN-XBGMYJNYSA-N	501.368	3.254	0	40	KGAB	
CCOC(=O)C1=C(CN(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)NC(=O)N[C@H]1c1ccc(OC)cc1	98008905	FHJQVKBXMLLZGG-MHZLTWQESA-N	579.631	3.486	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1	100294140	MAVPGTYEAJGLRC-FGAOGKJBSA-N	534.034	3.236	0	40	KGAB	
COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2F)cc1	100337579	XJEWNPGFCWHHDO-IDISGSTGSA-N	545.571	3.427	0	40	KGAB	
COc1ccc(C(=O)Nc2cc(C(=O)N3CCN(C(C)=O)CC3)ccc2N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1	100849215	SMMKCIVUGKMYRH-DHLKQENFSA-N	569.662	3.037	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222778305	ZRXUTNJSCVUKKQ-IBGZPJMESA-N	526.442	3.470	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	222829245	BMIWVBAAGSUYRD-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1	223452485	IYKHNDOBQQATCU-HKBQPEDESA-N	610.752	3.275	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223643473	SVXAJZARZMNNGY-JOCHJYFZSA-N	503.665	3.492	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223690960	WVSJQGKFLGHVSX-JOCHJYFZSA-N	533.691	3.234	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223958441	SWQHSDFLELHAHC-AWEZNQCLSA-N	512.415	3.081	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	224064117	YLMUAFQPGGEEDD-SFHVURJKSA-N	507.628	3.322	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224772282	UBEINAPYPSDJGF-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
CCc1ccccc1N(CC(=O)Nc1nnc(SCC(=O)OC)s1)S(=O)(=O)c1ccccc1	225587623	PYGTVBOTHHPVJA-UHFFFAOYSA-N	506.631	3.200	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225687587	ZGZVOHLGHDGYEV-SFHVURJKSA-N	513.582	3.456	0	40	KGAB	
COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccccc2CN2CCOCC2)cc1OC	225882717	MACUOMKYNUEXHA-ULJHMMPZSA-N	505.571	3.216	0	40	KGAB	
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)NCc2ccccc2)cc1	227140640	LALNUKIZDNBZFX-GRLSVASVSA-N	595.696	3.420	0	40	KGAB	
CC(C)(C)C(=O)OC[C@@H]1O[C@H](N)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C	248223491	IPRZVEFFDTWBGV-AVEIZBFRSA-N	515.644	3.133	0	40	KGAB	biogenic
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260767892	VPBJWRQTNUEOML-QGZVFWFLSA-N	508.040	3.251	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	260998996	RGAGKHCORKKBPF-YKSBVNFPSA-N	503.665	3.492	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261017855	VRVSSICDUKNJKX-PMACEKPBSA-N	519.664	3.110	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Cl	408587100	BJTGJDXHTWTXEG-AWEZNQCLSA-N	505.946	3.383	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC	408944648	NCOMJTPPXKEEGR-ZJTZAHLKSA-N	610.685	3.156	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409042615	XDRHVAPGFUQYQT-VZFFITARSA-N	722.554	3.458	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OC	409242076	UJNDYBJOOYFKCF-YBFXNURJSA-N	607.401	3.336	0	40	KGAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)c1O[C@H](C)C(=O)O	409401370	SUXWINYNTZPWTQ-SHLUWWQESA-N	537.319	3.172	0	40	KGAB	
COC(=O)C[C@H](c1oc(CN2CCc3ccccc3C2)cc(=O)c1O)c1cc2cc(OC)ccc2[nH]c1=O	604404950	MNVAXUHGPWDGHT-QFIPXVFZSA-N	516.550	3.449	0	40	KGAB	biogenic
CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCCS(=O)(=O)N3CCCC3)ccc21	643579453	ZTSFXHHTDTZSHO-UHFFFAOYSA-N	506.713	3.369	0	40	KGAB	
CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cc3c(C)nc4ccccn34)CCO2)C1=O	1848441803	NKADLVREQZGMTH-LJAQVGFWSA-N	504.631	3.437	0	40	KGAB	
Cc1sc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccco3)c(=O)c2c1C	2438211	OUDIGKQTHYVNAT-UHFFFAOYSA-N	504.615	3.094	0	40	KGAB	
O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccc2c(c1)OCCO2	4259440	KZEJNIDTAQZJSM-YGWPLHOASA-N	519.436	3.086	0	40	KGAB	biogenic,in-vitro
COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCCC1)c1cccc(OC)c1OC	13028809	BHYUXNLFKXGNAO-RUZDIDTESA-N	509.607	3.114	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3cc(C(=O)O)ccc3OC)ccc2C)cc1	14074818	FBQWSAUJDUJXKC-UHFFFAOYSA-N	506.558	3.312	0	40	KGAB	
O=C(NCCN1CCOCC1)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F	19832147	MEJDOGDZULECGQ-WCQYABFASA-N	508.364	3.429	0	40	KGAB	
COc1ccccc1N1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCC2)CC1	20081078	YSRIXEDMKGMEAZ-AREMUKBSSA-N	529.601	3.279	0	40	KGAB	
C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(I)cc1	22265000	ZUZWDWRJOVYABC-JTQLQIEISA-N	509.163	3.359	0	40	KGAB	
O=C(C[C@@H]1OC(=O)C(Br)=C1Br)C[C@H]1OC(=O)C(Br)=C1Br	33353930	JBKIAVORONZIJW-SYDPRGILSA-N	537.780	3.189	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CN(c4cccc(C)c4)S(C)(=O)=O)cc3)CC2)cc1	100082963	KAVILOABWUWZRN-UHFFFAOYSA-N	541.695	3.416	0	40	KGAB	
Cc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c(Cl)c1	103057077	MRVGXFGEMMTKCU-UHFFFAOYSA-N	536.050	3.455	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105497200	BHCIRAXBQWQOQC-IYMWYRQMSA-N	559.438	3.284	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	111474742	MBOTVKUWIDIJMM-OWMRDYPQSA-N	563.426	3.180	0	40	KGAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)S(C)(=O)=O)cc1Cl	140040364	IMQTUUFJTYPOTI-INIZCTEOSA-N	568.077	3.349	0	40	KGAB	
CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	169311758	OBCJDPSTAIYPLP-MUCKBHKGSA-N	524.570	3.027	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222483000	KFIUGMDPONSAGT-AUSIDOKSSA-N	536.670	3.169	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222621424	MUKJOAIGUWQVLX-HSZRJFAPSA-N	602.507	3.330	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222725996	FXASWDLTYPIGQW-MRXNPFEDSA-N	558.484	3.474	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222866677	ATQJZYDLXHQAIS-QFIPXVFZSA-N	510.056	3.447	0	40	KGAB	
COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)c1	224040043	HTTSNSGXAWCKCE-SFHVURJKSA-N	522.067	3.445	0	40	KGAB	
CN(c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(=O)(=O)c1cccs1	224313105	DOXPYGUXPAAOSU-UHFFFAOYSA-N	549.696	3.167	0	40	KGAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224627277	LCXWBRPLKGWHJA-DEOSSOPVSA-N	503.665	3.227	0	40	KGAB	
Cc1ccccc1CN(C(=O)CCN1C(=O)c2ccccc2S1(=O)=O)[C@@H](C)C(=O)NC1CCCCC1	224699630	MDTZKIKTJYCGQO-FQEVSTJZSA-N	511.644	3.396	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224765730	GLTALLVAXWMJEY-JOCHJYFZSA-N	502.681	3.168	0	40	KGAB	
COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)c(OC)c1	225421727	ROTZVZBLYRCFGK-VXKWHMMOSA-N	501.634	3.087	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225571901	LFVGPZCIPWKQGD-SIKLNZKXSA-N	517.648	3.212	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225606273	STXQZPWMPADTIS-MRXNPFEDSA-N	558.484	3.473	0	40	KGAB	
S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(N2CCOCC2)cc(N2Cc3ccccc3C2)n1	226014754	PEUQWAMVVMUUEQ-UHFFFAOYSA-N	504.616	3.091	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	260771241	ZKNWHWJRDXUZQS-HHHXNRCGSA-N	537.682	3.410	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1	260864194	ZBEHFTAXGBVTRD-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1OC	408653516	IHHLOMHBGGHDQP-CYBMUJFWSA-N	543.882	3.051	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1	408841728	KFVOKYSOSHFQEJ-WDONWYDGSA-N	536.606	3.051	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409018913	YNBSUMSDLOAPEY-LFHWXDKUSA-N	535.025	3.442	0	40	KGAB	
Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Br)c(OCC(=O)O)c(I)c3)C2=O)c1	409097604	MQJAAXRAXMMQIV-LZYBPNLTSA-N	614.190	3.357	0	40	KGAB	
CCCCCn1c(COc2ccccc2Cl)nnc1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	504253200	BFVBUCJGJBPILD-OSXMURCFSA-N	641.143	3.449	0	40	KGAB	biogenic
CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN3CCCCC3)cc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643565272	AKJUFDRFLRRLJR-CONSDPRKSA-N	625.770	3.056	0	40	KGAB	
COc1cccc(CCCNC(=O)[C@@H]2CC(=O)N(C)[C@@H](Cc3ccccc3)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)COc3ccccc3C(=O)N2)c1	643572592	FDHPKVOXWNMRKO-XPMRFOIJSA-N	699.849	3.040	0	40	KGAB	
O=C1NCCOCCOc2ccc(C(=O)NCc3cccc(CN4CCOCC4)c3)cc2Cc2cccc1c2	643573307	SLFUAJZKMVKEBK-UHFFFAOYSA-N	529.637	3.178	0	40	KGAB	
O=C1C[C@@H](C(=O)NCc2ccc(CN3CCCC3)cc2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N1	643580923	ZIIDBCGRFCSKQP-QXUSSCGESA-N	774.919	3.147	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(SC)cc1	2683024	DZGSORAAVFSOGK-CVGPFBNFSA-N	508.621	3.446	0	40	KGAB	
Cc1c(NS(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)C3CCCCC3)c2)c(=O)n(-c2ccccc2)n1C	3289114	DDDBKMDXAQXLON-UHFFFAOYSA-N	540.642	3.233	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1	6904149	MKNLCIONLUAOLH-VAVYLYDRSA-N	555.635	3.326	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)N(C(=O)Cn1nnc2ccccc21)C1CC1	13023972	ULQCKEJNUDFTHZ-DEOSSOPVSA-N	509.607	3.494	0	40	KGAB	
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	19941311	MXZLCVZADAOCGR-RUZDIDTESA-N	509.570	3.012	0	40	KGAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccccc2OC)CC1	20081074	GRAQJXCSHQSNKK-RUZDIDTESA-N	531.617	3.309	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC(C)(C)CC)N(CCN2CCOCC2)C(=O)Cn2nnc3ccccc32)cc1	20109311	PTEYAQPXFXUJOS-MHZLTWQESA-N	536.677	3.037	0	40	KGAB	
COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=S)N2CCN2CCOCC2)cc1	33355239	BTJKOIJJZGXKJC-NRFANRHFSA-N	564.586	3.155	0	40	KGAB	
CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)COc2cccc(C)c2)c1	35378700	MXAXRKVOXQZYGH-UHFFFAOYSA-N	511.556	3.294	0	40	KGAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2CCc2ccccc2)CC1	57615728	RMURXAGIYCYRNP-VWLOTQADSA-N	516.602	3.130	0	40	KGAB	
COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	97947970	PEPLTCQSWWEKBG-UHFFFAOYSA-N	547.630	3.294	0	40	KGAB	
CCOCCCNC(=O)[C@H](c1ccc(OC)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(=O)c1ccccc1	98045538	QLPJSQPAOVJEGM-LJAQVGFWSA-N	561.635	3.467	0	40	KGAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2	101320767	MVVXTFVZMQMITL-QXQHHZKDSA-N	538.535	3.246	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	102631344	AKNSYGQQPLNTLR-RJFKIUDMSA-N	527.602	3.348	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1	103098082	VYRHKKBNVKKKSK-UHFFFAOYSA-N	588.639	3.360	0	40	KGAB	
COCCCNC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	108448475	WJRKAJBCUOACIZ-QFIPXVFZSA-N	541.645	3.208	0	40	KGAB	biogenic
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222799018	SYEBGCDGRSIJQI-HXUWFJFHSA-N	525.627	3.062	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223045764	NLZLPXFMBWIDHQ-ZWKOTPCHSA-N	510.056	3.447	0	40	KGAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(C)cc1)[C@@H](CC)C(=O)NC)S(C)(=O)=O	223100383	ALAFHEBCQMXCBJ-QFIPXVFZSA-N	503.665	3.493	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223641442	KDUVTLNBDDAHBQ-XMMPIXPASA-N	520.671	3.471	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224381642	LFOZLBZWGBMEPF-HSZRJFAPSA-N	549.665	3.475	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2C)cc1C	224453199	LYWSJVJUHNPWIK-UHFFFAOYSA-N	587.720	3.242	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224755634	LKPVTYOASDOVHU-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224966600	MBRYESCAPJXLRJ-HSZRJFAPSA-N	520.671	3.061	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)cc1	225081281	XEXVMMBSHFLOEB-UHFFFAOYSA-N	529.596	3.340	0	40	KGAB	
COc1ccccc1N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)S(C)(=O)=O	225273340	GQBJLSZYZPUGNY-UHFFFAOYSA-N	523.677	3.445	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225727498	ZJQNEWWFHXCELR-QFIPXVFZSA-N	519.664	3.110	0	40	KGAB	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3cccc(Cl)c3Cl)c3sc(=O)[nH]c3S[C@H]12	245241938	UFSPHZBOERBDDI-TXSXEOTGSA-N	511.408	3.301	0	40	KGAB	
COc1cccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260784984	JZOZMFZMHFBKCW-OAQYLSRUSA-N	515.676	3.370	0	40	KGAB	
Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)c1	408656676	NZBQSFDOCPMGNI-KRWDZBQOSA-N	502.365	3.050	0	40	KGAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704464	NVTQNNBNRMLOJM-MRXNPFEDSA-N	549.602	3.191	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OCC)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409042017	WYUQHDSNFIJCJV-HTCWZNLXSA-N	610.685	3.156	0	40	KGAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)c(O)c(OC)c3)c2=O)=N1	409047563	UVLZGZAMNGNWDA-JKALPCAWSA-N	529.412	3.275	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C4\C(=O)N(C)c5ccccc54)c(=O)n32)c(OC)c1	409111193	BLEPXHKUSIRVRD-PIJNJCDPSA-N	566.639	3.238	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@@H]1c1cccc(OC)c1	409155615	LUWAAAOVIYZFLC-UBXANZILSA-N	500.523	3.408	0	40	KGAB	
C[C@@H]1NC(=O)C[C@@H](C(=O)NCC(C)(C)c2ccc(F)cc2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N(C)C1=O	643566688	WZLCSQDAUDJQTI-MCOVPRHSSA-N	602.707	3.375	0	40	KGAB	
COc1ccc(CCCNC(=O)[C@@H]2CCC(=O)N(C)CC(=O)N(C)[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)cc1OC	643569315	BOMBRBRYBFQRFN-PXJZQJOASA-N	644.769	3.252	0	40	KGAB	
C[C@H](C[C@](C)(C[C@H](C[C@@](C)(C[C@H](CC(C)(C)C(=O)OCCN(C)C)N1CCCC1=O)C(=O)OCCN(C)C)N1CCCC1=O)C(=O)OCCN(C)C)N1CCCC1=O	1569995723	HEJRQENIRACPSZ-LWZYXZMZSA-N	821.114	3.283	0	40	KGAB	
COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C[C@H]4CCCO4)CC(=O)N23)cc(OC)c1OC	2149907	GKZSVBLZGICNGG-GZAUMTHMSA-N	505.571	3.058	0	40	KGAB	biogenic
CC[C@H](C)NC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc2c(c1)OCO2	2976226	ULOGBIMMRNAHQR-KRWDZBQOSA-N	510.616	3.017	0	40	KGAB	
CCOC(=O)CNC(=O)[C@H](CSCc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C	5707235	JQCSDVAJWWQABJ-LADGPHEKSA-N	529.659	3.035	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1cccc(OC)c1	6488024	FFNWPQVVWZAPLY-BJJGPXNVSA-N	512.971	3.189	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2	20009850	XPZOEINPZDQKAY-LJQANCHMSA-N	502.976	3.283	0	40	KGAB	
COc1cccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)Nc4ccc(NC(C)=O)cc4)s3)CC2=O)c1	38139082	UJDNBEPCOHOWSJ-HNNXBMFYSA-N	540.627	3.228	0	40	KGAB	
CC[C@@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(CC(=O)Nc4cccc(C)c4)c(=O)n3c2c1	45943454	KGNUUPHTHDCWMX-LJQANCHMSA-N	518.618	3.332	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21	72332081	RTQJTDXOEINRNO-UHFFFAOYSA-N	524.961	3.269	0	40	KGAB	
CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(s/c(=C\c4ccc(Br)cc4)c3=O)=N[C@]12c1ccccc1	97968612	HEZFZRZDWSGYCE-NREWAPBFSA-N	560.477	3.381	0	40	KGAB	
COc1ccc(OCc2nnc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)n2-c2ccccc2F)cc1	103132403	LGLXNEMRXCHJKO-UHFFFAOYSA-N	571.656	3.092	0	40	KGAB	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)CC1	222616319	SMOLVJVQLGLOAA-UHFFFAOYSA-N	537.704	3.417	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223007190	BNIUMQJXRFBQLY-IGYGKHONSA-N	621.756	3.022	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223364338	DUHQGMMXYTUANC-LJQANCHMSA-N	526.442	3.472	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223522807	USYBPXSXEVNCSG-NRFANRHFSA-N	509.628	3.444	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223721057	BZPBKAGYJQWVMC-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	224695319	XKQUFTDHQKQJKB-SFHVURJKSA-N	582.517	3.318	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225551080	NNDITBHNLXIRFV-QGZVFWFLSA-N	506.024	3.207	0	40	KGAB	
COc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260733838	KWIUNHBSJPUMNB-HXUWFJFHSA-N	519.664	3.192	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260929814	HJVPQPKPYKJQKA-CVDCTZTESA-N	506.644	3.161	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)(C)C	260994686	QNDWFFRVNLBCJL-LJQANCHMSA-N	506.644	3.079	0	40	KGAB	
COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2=O)c1	408657844	PLKPEXCWUZXZQK-LJQANCHMSA-N	533.537	3.171	0	40	KGAB	
COCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1	408693154	BPVODRCHTSGHND-UHFFFAOYSA-N	505.662	3.214	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccncc4)c(=O)n32)c(OC)c1	408975931	DAUBPFZNWBCTDN-LWUPDDLQSA-N	512.591	3.286	0	40	KGAB	
CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n21	409019746	WYLBETVWFXZAKV-INOOMSPWSA-N	522.623	3.222	0	40	KGAB	
COCCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C1=O	409134866	ONCBFJJZIXJBBP-IZZDOVSWSA-N	542.145	3.200	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)CC1	409359129	MYDYYXPTGGYPCO-UHFFFAOYSA-N	509.628	3.244	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)c2ccc(F)cc2)cc1	409408336	BTVNBSMBNGCGNR-UHFFFAOYSA-N	513.591	3.387	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1cccn1	585280525	PCHORPLHKHUUNZ-LJAQVGFWSA-N	522.646	3.143	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCn3cc(Cl)cn3)cc2)C[C@](O)(COc2ccc(C)cc2)C1	585281342	YWXQBFFYTFUOAE-MUUNZHRXSA-N	543.064	3.025	0	40	KGAB	
COc1ccc2cc(CN(CCc3ccc(OC)c(OC)c3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1	1373183	CQWGLIGBXMCHIW-UHFFFAOYSA-N	530.585	3.427	0	40	KGAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(OC)cc2)cc1	6074586	DZCODDLMYACBLH-OAQYLSRUSA-N	525.631	3.140	0	40	KGAB	
C[C@H](NC(=O)c1ccccc1Br)c1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1C	9944322	DNRBKBIRFDTCKZ-LBPRGKRZSA-N	518.393	3.498	0	40	KGAB	
COc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1S(=O)(=O)N1CCOCC1	12532841	RGVAFTWYKFRLNA-UHFFFAOYSA-N	504.996	3.175	0	40	KGAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1Cl	13677451	FXWSYQNSYQHVDY-WBVHZDCISA-N	510.012	3.051	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4cc5c(cc4s3)OCCO5)cc2)C[C@H](C)O1	38139142	KAHVZVZZWIYKGE-OALUTQOASA-N	574.725	3.464	0	40	KGAB	
CCOc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NC3CCCC3)c(=O)c3ccccc32)cc1	45898971	UXMPBEBUDCXDEW-UHFFFAOYSA-N	506.603	3.430	0	40	KGAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)Oc2ccc(Cl)cc21	59923319	IKQWMZGTLTWACD-OAQYLSRUSA-N	528.052	3.070	0	40	KGAB	
CCCCCCOc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1	70669772	SAIBZJRVPYUMMD-RSFKBIFASA-N	524.563	3.108	0	40	KGAB	biogenic
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(NC(=O)c4ccc(S(=O)(=O)N5CCN(C(=O)OCC)CC5)cc4)c3)cc2)CC1	97985296	DXPSKQRAACCVRP-UHFFFAOYSA-N	756.860	3.117	0	40	KGAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1OC	100309268	ZUUFOBMXIAPXCV-RUZDIDTESA-N	589.630	3.275	0	40	KGAB	
O=C1[C@H]2[C@@H](C(=O)N1C[C@@H]1CCCO1)[C@H](Cc1c[nH]c3ccccc13)N[C@@]21C(=O)Nc2ccc(Br)cc21	101386985	DUXMQVDGJUQIIX-UQBRPQJYSA-N	549.425	3.073	0	40	KGAB	
COc1ccc(Nc2nnc(S[C@H](C)C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)s2)cc1	102278699	SVHXVUCAGUYOMC-OAHLLOKOSA-N	535.673	3.431	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3O)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	107654040	RJECGXLLYVPLME-MGSPXPDISA-N	538.622	3.308	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)cc2)c1	216016275	IOCZVGUYUDBXHT-QHCPKHFHSA-N	582.056	3.324	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1	223536399	WKARXNDMOMSFKX-XIFFEERXSA-N	634.799	3.287	0	40	KGAB	
COc1ccc2c(c1)[C@@H](NC(=O)CCc1cc(S(=O)(=O)N3CCOCC3)ccc1OC)CC(C)(C)O2	224122778	UFKIPIRSZNKRHG-QFIPXVFZSA-N	518.632	3.076	0	40	KGAB	
Cc1ccc(C)c(N(CCCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)c1	224386591	DVAQPELBBYPLDZ-UHFFFAOYSA-N	551.731	3.219	0	40	KGAB	
COc1ccc(-c2noc(CNC(=O)CCc3cc(S(=O)(=O)N4CCCCC4)ccc3OC)n2)cc1	224547005	JVPNZXRFBLELGW-UHFFFAOYSA-N	514.604	3.177	0	40	KGAB	
O=C(NC[C@H]1CCC[C@@H](CNC(=O)NC[C@H]2COc3ccccc3O2)C1)NC[C@H]1COc2ccccc2O1	254738409	AQTKQBBZWTYYIO-LRSLUSHPSA-N	524.618	3.071	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	260713428	DGQQJFIEVQNLJC-XMMPIXPASA-N	503.665	3.492	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)C2)cc1C	260740209	MFJVPSVKCGHPOL-IBGZPJMESA-N	515.661	3.098	0	40	KGAB	
NC(=O)C[C@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21	408659701	PCCQCGAEUZESTJ-XVJHOOSSSA-N	595.410	3.389	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OC	408945238	NHTNBEMXNQKBHY-GOWBIRFASA-N	587.050	3.021	0	40	KGAB	
C[C@@H]1COc2ccccc2C(=O)NCCCCC2(CCN(C(=O)c3ccc(-c4nc[nH]n4)cc3)CC2)C(=O)N1	643560987	TVBUBJLOALPCLZ-HXUWFJFHSA-N	530.629	3.192	0	40	KGAB	
C[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(C(=O)c1cc(-c3ccccn3)nc3ccccc13)CC2	643564092	GGFNJDWYSDEJRH-NRFANRHFSA-N	529.641	3.341	0	40	KGAB	
O=C(CN1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3)NCc1ccc(F)cc1	1615125682	GHMQKYPBQIMXAU-XNFLFYSQSA-N	576.713	3.123	0	40	KGAB	
COC(=O)CC[C@@H](NC(=O)[C@H](CCCCN)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OC	5460876	SGEILDBGNWFJCW-RPWUZVMVSA-N	571.627	3.071	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CCC(Cc2ccccc2)CC1)OCO3	6446390	MTZPTCWMPALSRV-CUNXSJBXSA-N	528.613	3.466	0	40	KGAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(I)cc2)CC1	10302981	NNXXJKZQGRJHCZ-UHFFFAOYSA-N	518.348	3.478	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cccnc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O	13499186	BKRRQAYTWRLRJA-RUZDIDTESA-N	503.607	3.489	0	40	KGAB	
CC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	13565597	HYPICBCBDMOWMN-QFIPXVFZSA-N	511.566	3.031	0	40	KGAB	
COc1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(N(C)S(C)(=O)=O)cc1OC	22251451	AJBZRZMWHLSDQU-UHFFFAOYSA-N	501.527	3.081	0	40	KGAB	
CC(=O)c1sc2[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)nc(=O)c2c1C	27795883	HUBMIYZDUNXJKU-UHFFFAOYSA-N	508.647	3.303	0	40	KGAB	
COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	38145971	KTNOXTARJGLUQT-WXVAWEFUSA-N	551.596	3.105	0	40	KGAB	
Cn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2Cc2cccc3ccccc23)n(C)c1=O	57010903	KEUWHHGBBQIYKW-UHFFFAOYSA-N	512.589	3.097	0	40	KGAB	
COCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12	70706419	ABHBZGBIYXUPCY-NSVAZKTRSA-N	522.605	3.128	0	40	KGAB	biogenic
COc1ccc([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	70707110	GHHJKYMMPLYQAF-AHNGBTAHSA-N	568.586	3.223	0	40	KGAB	biogenic
CCCCCn1c(COc2cccc(C)c2)nnc1S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	70712293	JWCGRMXRLGISSZ-LZEBPPIWSA-N	620.725	3.104	0	40	KGAB	biogenic
COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc(Br)c1O	98046990	HPYNXYXXDUMFBM-KPZWWZAWSA-N	520.357	3.002	0	40	KGAB	
CC(=O)O[C@H]1/C=C/[C@@](C)(O)C(=O)[C@H](C)C/C=C/[C@H]2[C@H](O)C(C)=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]132	100496920	NAIODHJWOHMDJX-LNAUDSJHSA-N	507.627	3.061	0	40	KGAB	in-vitro
O=C(COC(=O)Cc1ccc(Cl)cc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	103109112	FSFSIDHTHJPOQW-UHFFFAOYSA-N	556.468	3.339	0	40	KGAB	
COCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	216316120	ROWJPXMRIMFDNT-UHFFFAOYSA-N	538.464	3.006	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222891811	XTDGKPDUHOSXNE-XMMPIXPASA-N	503.665	3.428	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223007251	BNIUMQJXRFBQLY-VEEOACQBSA-N	621.756	3.022	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224083458	OHZMCPWMGCDYGQ-LJQANCHMSA-N	549.665	3.475	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224718504	QRPIQCDVBIHQDN-MRXNPFEDSA-N	548.459	3.070	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225077709	PYQWEHIBVKLXEZ-VQTJNVASSA-N	506.644	3.079	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225183692	HLOWSUTWKGAQSW-QZTJIDSGSA-N	510.056	3.447	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)CC2)cc1Cl	226079927	YODRZBGFZLQLHQ-UHFFFAOYSA-N	536.079	3.443	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260955453	KMHCWYWDABQODL-KNQAVFIVSA-N	517.648	3.212	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1C	408589396	FJPCKJKRWPGSDP-UHFFFAOYSA-N	528.583	3.295	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408781083	RIAXQAKWLSSLDS-IGSWSUAKSA-N	524.570	3.261	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408905866	FWWINKFXVBDQCH-QFVBLGFASA-N	508.596	3.214	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3OC)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408945264	NRFQSGGFNDKUIE-WNOXZJQASA-N	545.013	3.096	0	40	KGAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)N3CCc4ccccc4C3)cc2)cc1OC	409198593	IFXAXMRRWIQBMC-UHFFFAOYSA-N	510.612	3.189	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)c(OC)c1	409265566	VPURKKIIMAVAEC-UHFFFAOYSA-N	539.610	3.010	0	40	KGAB	
O=C1NCCCCC2(CCN(Cc3cccc(CN4CCOCC4)c3)CC2)C(=O)NCCOc2ccccc21	643566464	RAOIMOSQLCEECH-UHFFFAOYSA-N	534.701	3.210	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NCc2ccccc2)c2cccs2)cc1	931206	BPMFPKYPKUNJOX-XMMPIXPASA-N	535.651	3.493	0	40	KGAB	
CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1cc(Cl)cc(Cl)c1	3271849	GGKJLPASFISRFA-QGZVFWFLSA-N	549.454	3.347	0	40	KGAB	
COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2	3347747	XLKBJSXJKOLVSA-MHZLTWQESA-N	538.622	3.285	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	8438690	NWNWDWCEBWONKS-GJFKPFFXSA-N	538.622	3.223	0	40	KGAB	
COc1ccccc1CNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC[C@H]4CCCO4)sc(=S)n3c2c1	59530958	MVRZRIYOCOCMEV-MRXNPFEDSA-N	524.624	3.419	0	40	KGAB	
COc1ccc(N2C(=O)[C@@H]3[C@H](CC(=O)O)N[C@@]4(C(=O)N(Cc5ccccc5Cl)c5ccccc54)[C@@H]3C2=O)cc1	100138654	UWGGBQRXBXVNRS-CVRJGYJLSA-N	545.979	3.343	0	40	KGAB	
COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)c1OC	100337009	HMNKMMJDEIBTPS-WRGVRERRSA-N	615.643	3.450	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1	100337352	KYTONQCARNJJMK-SKCUWOTOSA-N	571.590	3.016	0	40	KGAB	
COc1cc(CC2(CN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1ccc(F)cc1	100746789	JLKNPYIKONMMPV-DNQXCXABSA-N	602.663	3.274	0	40	KGAB	biogenic
O=C(COc1ccc(F)cc1)N[C@@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	104150536	UBWWLOCXAXVXCT-MNVSYLFESA-N	547.867	3.173	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	222449561	LYVIFMKJSWVLGR-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)c1	222555755	CNMMSLRFSNXQCJ-HXUWFJFHSA-N	501.630	3.096	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222647455	DXKVINUUOKXISS-OAQYLSRUSA-N	503.596	3.082	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@H](C)C(=O)NCc2cccnc2)cc1	222965892	JRRWSWSUVZQXHZ-OAQYLSRUSA-N	550.681	3.197	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223072664	IOWBKZUNBKHBAI-KRWDZBQOSA-N	540.082	3.455	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224011289	SPGXUEKXGVHZET-QFIPXVFZSA-N	519.664	3.194	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224128440	FHTNWFMMJDPWPX-HSZRJFAPSA-N	531.675	3.336	0	40	KGAB	
CCc1ccc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c(Br)c1	224313701	XCFVVEXDMLRCOG-UHFFFAOYSA-N	511.438	3.370	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224494478	SLHVTRDMUAXACP-LJQANCHMSA-N	538.508	3.447	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224557013	XUQXPOVBFBVBGO-RUZDIDTESA-N	515.676	3.490	0	40	KGAB	
COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(SC)c(C(=O)N4CCOCC4)c3)s2)cc1	224567787	FUFAPAWUXRRSJY-UHFFFAOYSA-N	506.631	3.209	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224843413	JICVBHSKMASKBZ-SFHVURJKSA-N	515.607	3.227	0	40	KGAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225021996	QWNLVTQQJIFBAZ-HSZRJFAPSA-N	529.659	3.438	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225235173	OVYIVJJRCOBWLZ-OAQYLSRUSA-N	540.082	3.457	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	225429126	CANMOEJXGSSVBL-SFHVURJKSA-N	501.555	3.323	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	225663949	XRQDJXFAVSTAII-SFHVURJKSA-N	510.056	3.304	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225724357	VBSMUKCNKQAEQH-SFHVURJKSA-N	571.513	3.391	0	40	KGAB	
CNc1nc(-c2ccc(OC)c(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)c2)cs1	226045477	KQRJAAJXQRNRKH-UHFFFAOYSA-N	518.617	3.142	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226082348	UIMWZZMMCZSOFN-UHFFFAOYSA-N	570.133	3.083	0	40	KGAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1)S(C)(=O)=O	260722335	NUDQWKWNJSAROW-AREMUKBSSA-N	525.646	3.016	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260751370	QIRMDSAWOPTKKI-LJQANCHMSA-N	507.628	3.322	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260995668	QSCVUXMJQQJSPG-MSOLQXFVSA-N	540.082	3.455	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccs1	408767985	HMWPPWSUIABJLS-DPWKNNTCSA-N	596.468	3.482	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)c2ccc(F)cc2)cc1OC	409173610	MJPMWUCMRZBASB-UHFFFAOYSA-N	543.617	3.396	0	40	KGAB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)C2=O)cc1	409387458	QPCZFXHIJCNGSM-BKUYFWCQSA-N	590.452	3.370	0	40	KGAB	
CCc1nccn1CCOc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccccc3)C2)ccc1OC	585271860	KTZMSOMRSKKATR-LJAQVGFWSA-N	522.646	3.007	0	40	KGAB	
CC(C)N1CCCN(S(C)(=O)=O)c2cc(Cl)ccc2CN(C(=O)CCN2CCN(c3ccccn3)CC2)CC1	643560162	NNYZBWSMXACPMM-UHFFFAOYSA-N	577.195	3.156	0	40	KGAB	
CC(C)Cc1cc(C(=O)N2CC[C@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)nc(O)n1	2037879947	YNZIFCIGQRRHCX-OIKPOIBNSA-N	589.737	3.202	0	40	KGAB	
Cc1ccc(CNC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccc(F)cc3)c(=O)c3ccccc32)cc1	9616224	AWSZECGPDOHXIU-UHFFFAOYSA-N	516.573	3.024	0	40	KGAB	
Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccco2)c1	12482151	VZZYOWWZBLPNOQ-CUNXSJBXSA-N	501.587	3.441	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2)cc1OC	12485643	IQOKSAIIHTXXLW-HFZDXXHNSA-N	521.570	3.096	0	40	KGAB	
O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	12599730	ACHSKFJZPFIKER-UHFFFAOYSA-N	502.574	3.371	0	40	KGAB	
Cc1ccc(NC(=O)COC(=O)Cc2c(Cl)cccc2Cl)cc1S(=O)(=O)N1CCOCC1	12617861	BGHIKXTUCYGTAI-UHFFFAOYSA-N	501.388	3.047	0	40	KGAB	
Cc1cc(C)c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)c(Cl)c2)[C@@H](C)O)c(C)c1	13129020	MAZWGIMDVXMNSD-VLIAUNLRSA-N	503.404	3.128	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	19940329	ZFHMESOFPBKXCG-BVAGGSTKSA-N	517.609	3.361	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@@H](C(=O)NC[C@H]2CCCO2)c2c[nH]c3ccccc23)c1N	38145937	YGBVJZPZRFJEJB-OPAMFIHVSA-N	536.589	3.128	0	40	KGAB	
CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(O)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c(C)n1	97945504	TZIXNOWXLXWKTG-ZDGAQAAHSA-N	529.622	3.113	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccccc4F)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	103692544	ADONGWNEJQZVEA-XZTKVPSQSA-N	586.521	3.061	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)c1	222568790	MPJLRNXXJPMITD-LXFBAYGMSA-N	593.702	3.258	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222572787	CVLYLHXUZMISTL-OAQYLSRUSA-N	540.082	3.455	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2	222711332	YMIJLCMVYNUJNE-UHFFFAOYSA-N	592.095	3.130	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	222782007	FKPKBECDEXBCCK-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	222832628	JFTSODXSMFCJDX-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223029080	YTFSNUBIGHZIMP-HXUWFJFHSA-N	517.648	3.213	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223089749	UMTMWCFGKIIDNP-FQEVSTJZSA-N	561.701	3.345	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223251821	HBVZEVYZQIXGFS-HSZRJFAPSA-N	502.681	3.330	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223487476	FUKIHSSOMURFFQ-GOSISDBHSA-N	540.082	3.457	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223905037	BCKAWHUDQFBJNE-MRXNPFEDSA-N	528.444	3.298	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccc(Oc2ccccc2)cc1	224715700	PORNBIGZFGPGLR-UHFFFAOYSA-N	509.628	3.394	0	40	KGAB	
Cc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224754083	PYSDBVDQIBGKQB-FQEVSTJZSA-N	511.644	3.396	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225084191	HQFTYHWQKSGBIG-QHCPKHFHSA-N	511.644	3.396	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	225683024	BHSDNHFLCOELPL-KRWDZBQOSA-N	528.046	3.443	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260887871	KOCAHJVFJWPOGG-HXUWFJFHSA-N	547.674	3.160	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260977242	NMUXSZRQNKBTGE-PMACEKPBSA-N	519.664	3.110	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)CC1	408589369	HGLYKMYWVIJYTA-UHFFFAOYSA-N	508.040	3.107	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(I)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	408919893	DXQFUBFHYGJZGU-FNUHDPNESA-N	590.439	3.420	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)cc(OC)cc3OC)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408934676	CSUQLKQHDQEPSC-JUTHHCEFSA-N	545.013	3.096	0	40	KGAB	
CCOC(=O)COc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	409039369	QQRCBZOXXJUXDA-JUSQWJSBSA-N	673.140	3.344	0	40	KGAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCc2cccc(CN3CCOCC3)c2)CCC(=O)NC2(CCCCC2)C(=O)N1	643572453	XOAQBNZKJOYBFR-KYJUHHDHSA-N	647.817	3.066	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	1217016	NQBLLLXTWXZQGZ-RWTNITNYSA-N	508.596	3.133	0	40	KGAB	
COc1ccc(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)cc1	4236674	MWDJYNIZXLKXOJ-ZYQGZJQBSA-N	518.651	3.172	0	40	KGAB	biogenic,in-vitro
CCc1sc2nc(SCC(=O)N[C@H]3CCS(=O)(=O)C3)n(Cc3ccc(C)cc3)c(=O)c2c1C	9003951	FFTCIFGBACZKHE-KRWDZBQOSA-N	505.687	3.081	0	40	KGAB	
O=C(C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1)N1CCN(c2ncccn2)CC1	12550509	TXIQJISXVFGYHT-NRFANRHFSA-N	503.987	3.028	0	40	KGAB	
COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	12659463	IZJKGRBRKWWWLE-AHSOYAGWSA-N	515.647	3.345	0	40	KGAB	biogenic
CCCCCN(C(=O)CCC(=O)OCCOc1ccccc1Cl)c1c(N)n(CCCC)c(=O)[nH]c1=O	12902477	JMRWWILFWIQBAU-UHFFFAOYSA-N	523.030	3.498	0	40	KGAB	
COCCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CCC[C@H]2O)cc1	15672196	HZBHKOWRTYVIMB-NHCUHLMSSA-N	511.497	3.398	0	40	KGAB	biogenic,in-vitro
O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1CCc1ccccc1	15959300	KTCHAJLMSVULFK-QUIZSENMSA-N	501.970	3.251	0	40	KGAB	biogenic
O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1	22229074	WWYRBGXDDJMXSX-UHFFFAOYSA-N	503.930	3.441	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1	59852288	DDBVJRPKDJLIIL-UHFFFAOYSA-N	541.695	3.327	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Sc2ccccc2)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	72099492	AZDNCEYOFMNMSH-QTMHVTGLSA-N	572.847	3.395	0	40	KGAB	in-vitro
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)O[C@H](C)C(=O)Nc1ncc(Cl)cc1Cl	97980040	YSYDRJCHMVMLBU-WTQORWENSA-N	521.810	3.490	0	40	KGAB	
Cc1cccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)N2CCc3ccccc32)c1	97985089	JLSIUTIVUMCLEJ-UHFFFAOYSA-N	632.768	3.208	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1OC	100276378	YNOYEQUHMQSMMX-YIXXDRMTSA-N	566.634	3.304	0	40	KGAB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1C(c1ccncc1)[C@H]1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	100314697	LECRLFIWEHVROT-PMACEKPBSA-N	566.357	3.270	0	40	KGAB	
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]1c1ccccc1O	101174936	IHJNDCVVDVBQQE-FNXZKJQTSA-N	514.625	3.260	0	40	KGAB	
O=C(COC(=O)c1ccc(NC(=O)CSc2nnc3sc4ccccc4n23)cc1)NC(=O)NCc1ccco1	103060585	QWSMULDPXBFXAX-UHFFFAOYSA-N	564.605	3.451	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	222785566	RHVGPPGQMXAXAE-IBGZPJMESA-N	513.591	3.193	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	222790208	GKANMZVUBFIZBU-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC[C@H]2CCCO2)cc1	222794179	VMOVCIGREPLGNH-AUSIDOKSSA-N	536.094	3.283	0	40	KGAB	
COc1ccc(C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)NC(C)C	222900357	YWZOUXNHDMUZOK-DEOSSOPVSA-N	523.611	3.106	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223128621	RBJYXMKANREERQ-NRFANRHFSA-N	531.675	3.256	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223442845	RMSPTMBENSYIKK-RUZDIDTESA-N	567.664	3.215	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	224071236	PWTQIIHTFGSYFN-KRWDZBQOSA-N	505.612	3.126	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224369648	RAZQEGBNJGYNEL-FQEVSTJZSA-N	514.019	3.197	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224464137	OFPUQGVOWPMZTD-SFHVURJKSA-N	554.507	3.413	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	224888132	WAOQHXZQHCSOII-DEOSSOPVSA-N	503.665	3.349	0	40	KGAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225050962	RWBWEQRKLIZWBU-SFHVURJKSA-N	524.481	3.201	0	40	KGAB	
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3	257326100	WVUYZTCTZJDDOC-HIVHSVQKSA-N	639.797	3.423	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCO2	260874401	LXAZNFLOBAFDIS-QGZVFWFLSA-N	524.039	3.167	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	260894105	DDKKKLUSQVJUDG-UXHICEINSA-N	506.644	3.079	0	40	KGAB	
CCOC(=O)COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)c1	408824090	GXSRIGDDXUOFPA-GMPUOFRTSA-N	520.607	3.049	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc5c(cc4Br)OCO5)c(=O)n32)cc1OCC	408932920	FSCJETFBKNFIKH-YBPDTJHLSA-N	587.448	3.307	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	409107253	RKQHZFSQBHTYIC-SLTDHEAWSA-N	534.619	3.341	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c2=O)=N1	409168185	LHQYJZWJRMYFIJ-NAIWQIQESA-N	603.697	3.308	0	40	KGAB	
Cc1ccnc([C@H]2CCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)n1	643558173	GKGOOSABMGJLSK-XMMPIXPASA-N	505.663	3.452	0	40	KGAB	
COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C(C)(C)C)c(=O)[nH]c2cc1OC	1373592	KOIKWZNIXIEAMM-UHFFFAOYSA-N	506.563	3.218	0	40	KGAB	
Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCOCCN(C(=O)[C@H](CC(C)C)NS(=O)(=O)c3ccc(C)cc3)CCOCC2)cc1	4018405	PHOHZRJJQXIHIR-ACHIHNKUSA-N	708.944	3.094	0	40	KGAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@H](C(=O)NC1CCCC1)c1ccco1	6600083	JSXHEPKVQXKZTE-VWLOTQADSA-N	540.621	3.006	0	40	KGAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)cc2)cc1	6821981	WCBASGBJPCKEBB-OFNKIYASSA-N	521.643	3.378	0	40	KGAB	
O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1CCc1ccccc1	15959593	WUFRNNBYKIXAKC-SQVYLTPJSA-N	501.970	3.251	0	40	KGAB	biogenic
O=C(CN1N=N[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]21)Nc1ccc(Br)cc1	18162411	GSNKBBNTKMHZDV-HOTGVXAUSA-N	507.142	3.144	0	40	KGAB	
COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1	97981686	RDKDARZOMMLDQF-UYPAYLBCSA-N	538.670	3.450	0	40	KGAB	
O=C(COC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(Br)cc1)Nc1ccc(Br)cc1	97982278	KIXLADKGLJYWPJ-MDZDMXLPSA-N	540.164	3.431	0	40	KGAB	
CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1	98005829	GFIOPFDTUAHYOR-SANMLTNESA-N	565.740	3.389	0	40	KGAB	
COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1	100341459	ADESJIDYEFRJHD-RBJSKKJNSA-N	595.649	3.044	0	40	KGAB	
COC(=O)C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	100945935	DXLWYEBSEJTMOQ-GDBMZVCRSA-N	507.138	3.119	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223350699	QLRZGYFIUMFJOV-SFHVURJKSA-N	516.447	3.321	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223970992	QJMKEJJVJGQMLU-OAQYLSRUSA-N	539.654	3.453	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224003277	SFWITEJBHDBLRY-HXUWFJFHSA-N	519.664	3.194	0	40	KGAB	
O=C(Nc1nnc(S(=O)(=O)NCc2ccccc2CN2CCCC2=O)s1)c1ccccc1Cl	224479268	WCXBYPDONOUUAZ-UHFFFAOYSA-N	506.009	3.045	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224659339	PSFXTKYAZVIKIJ-GOSISDBHSA-N	550.077	3.353	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225004822	XKGLMLFCDMPDSR-FQEVSTJZSA-N	519.664	3.194	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225634949	SSZYRQRPHBVJKL-RUZDIDTESA-N	561.079	3.478	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1	225722493	JYPWYVJKINQHHL-UHFFFAOYSA-N	530.053	3.275	0	40	KGAB	
C[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C[C@H]2CCCO2)cc1	245230147	MMDCDEILOWFYLB-IFMALSPDSA-N	535.688	3.058	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1cccc(OC)c1	408884475	YCOUNTKLAPAKDH-JCAJYURWSA-N	527.986	3.180	0	40	KGAB	
CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OCC	409010014	CZTVJMHYJVKYAP-JJIBRWJFSA-N	553.637	3.412	0	40	KGAB	
COCCN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O	409124622	LCYJZTGQRUVSSL-UXBLZVDNSA-N	531.109	3.284	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	409147661	YLUQVMZQJHEETM-RKKARLDVSA-N	538.025	3.197	0	40	KGAB	
CN1[C@@H](c2ccccc2)C[C@@]2(C)[C@@H](O)[C@H](NCc3ccc(OCC(=O)N4CCOCC4)cc3)CCC[C@@H]12	585270134	GNWXBVGNGKPBEI-SAVSGNLNSA-N	507.675	3.379	0	40	KGAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CCC[C@@H](c2cnccn2)C1	643558149	DUCWFEWJFQQWSJ-XMMPIXPASA-N	505.663	3.186	0	40	KGAB	
Cc1cncnc1C1CCN(C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)CC1	643558464	MKFVAPWOCBGHDF-UHFFFAOYSA-N	519.690	3.495	0	40	KGAB	
CS(=O)(=O)N1CCC[C@@H]1c1cnc(CCC(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)cn1	643560616	WUVOBWGKVHARPZ-HHHXNRCGSA-N	597.782	3.426	0	40	KGAB	
CC(C)[C@@H]1NC(=O)C[C@@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)NC1=O	643568221	QMYHOVCIHAKGEC-CDTKPYNKSA-N	658.771	3.440	0	40	KGAB	
COc1ccc(CCNC(=O)[C@@H]2Cc3cc(NC(C)=O)ccc3N3C[C@H]4C[C@H](c5cccc(=O)n5C4)[C@H]23)cc1OC	1547138701	FNUYHEOYZMASJT-LNRRCQNOSA-N	556.663	3.347	0	40	KGAB	
Cc1ccc(N2CCN(C[C@H](O)COc3ccc(OC[C@@H](O)CN4CCN(c5ccc(C)cc5)CC4)cc3)CC2)cc1	644503	AANXFQCMBCZAOL-ACHIHNKUSA-N	574.766	3.427	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	680300	OFTPVNBOSBJHEK-YVVITCHPSA-N	537.638	3.399	0	40	KGAB	
CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(C(C)C)C4)cc2)CC1	3007202	DPUSWQAHRLUMKG-UHFFFAOYSA-N	504.678	3.286	0	40	KGAB	
Cc1cn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O	5223990	BJGXIHNHRIWKHA-FCRYVSRXSA-N	570.554	3.051	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2cccnc2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N	6445122	NTEUANKIJGCZPO-NRFANRHFSA-N	510.595	3.191	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(OC)ccc1OC	6462270	YEXIDMKMAPFSKB-FQEVSTJZSA-N	529.619	3.436	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3)cc2)c(OC)c1	10368743	BGZZNGSMRPVSNM-UHFFFAOYSA-N	505.574	3.128	0	40	KGAB	
COc1ccccc1N(C[C@@H](O)CN(c1ccc(C)cc1)S(C)(=O)=O)S(=O)(=O)c1ccccc1	11025505	BGLUTERAECAOLP-NRFANRHFSA-N	504.630	3.026	0	40	KGAB	
COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	20150757	DPARYAMXKANGKR-GOIZPCHYSA-N	502.498	3.116	0	40	KGAB	
CCCOc1ccc(Cc2nn3c(=O)/c(=C\c4cc(Br)ccc4OC)sc3nc2=O)cc1	26779388	MNSQOUSYEBKOOV-DEDYPNTBSA-N	514.401	3.210	0	40	KGAB	
COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)NCCc3c[nH]c4ccccc34)co1)CC2	49543523	CJTHOIGUMFEAQE-UHFFFAOYSA-N	517.582	3.434	0	40	KGAB	biogenic
CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)CCO1	70700290	ZXPONUVYXCVYFQ-BQFQXQTGSA-N	643.774	3.486	0	40	KGAB	biogenic
O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	100036978	RSACXXGOTLKZHK-PMACEKPBSA-N	612.483	3.479	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1	100272839	MOXAVXYPNOIKAO-XXBNENTESA-N	537.642	3.133	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1	100335318	NHCRUKZERZOCIV-RNWIMVQKSA-N	557.607	3.234	0	40	KGAB	
O=c1cc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2sc(-c3ccc(Cl)cc3)nn12	102350101	VXQMWVWDKUIUDR-UHFFFAOYSA-N	520.011	3.117	0	40	KGAB	
COc1ccc(S(=O)(=O)NCCC(=O)Nc2c(C)cccc2C)cc1N(C)S(=O)(=O)c1ccccc1	102415916	OTAQQMFXBYVPSE-UHFFFAOYSA-N	531.656	3.444	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	105501303	VHJZNZZJPGSJPK-WNOXZJQASA-N	585.432	3.215	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222943387	JYEIMMSFLXYQJF-DEOSSOPVSA-N	539.654	3.453	0	40	KGAB	
COC(=O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1	223208464	XTDRMFDFYQPLCQ-JWQCQUIFSA-N	505.644	3.354	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223229231	QIXOPDRKSIQRHX-SFHVURJKSA-N	527.062	3.426	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223269576	IVAPOSPTXWTJIW-SFHVURJKSA-N	521.611	3.044	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223894215	RCKLVLOJECTDDS-SFHVURJKSA-N	522.618	3.054	0	40	KGAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224015365	IOJVZHMBVBPFNB-VWLOTQADSA-N	533.650	3.388	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224237297	VXHHBSVUKVTNAP-QGZVFWFLSA-N	506.024	3.064	0	40	KGAB	
CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	224305001	RLYOMRVGCGJVII-UHFFFAOYSA-N	575.684	3.385	0	40	KGAB	
CCOc1ccc(Cl)cc1S(=O)(=O)NCCN1CCN(S(=O)(=O)c2cc(Cl)ccc2OCC)CC1	231430525	LLPHXNZSVNJAJK-UHFFFAOYSA-N	566.529	3.076	0	40	KGAB	
CCCCCC(=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@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O	248267702	OUZGCGZMZBOCBH-UCFZAJJYSA-N	805.918	3.431	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@H](SCCOc2cc(C)ccc2C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	253608618	QXPOLRQVWRQQAQ-FZPKUJNRSA-N	540.631	3.314	0	40	KGAB	
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@H](O)[C@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C	257101405	TYLVGQKNNUHXIP-CFOACLJOSA-N	811.881	3.165	0	40	KGAB	biogenic
CN1CCN(C(=O)C[C@H]2CN(C(=O)Cn3ccc(C(F)(F)F)n3)CC[C@@H]2Oc2ccc(Cl)cc2)CC1	257265469	LYUJBMOYYMVMCP-PXNSSMCTSA-N	527.975	3.016	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)c1	408694949	KYITZUZCTYZZDO-UHFFFAOYSA-N	555.581	3.188	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037128	XOWSSBGMFFLOPD-UIFFJVJYSA-N	780.590	3.216	0	40	KGAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OC)c(I)c2)C1=O	409221012	JGIBPPZHWOBQDN-OQLLNIDSSA-N	633.180	3.444	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCCn3ccnc3)c(OC)c2)C[C@@](O)(COc2ccc(C)c(C)c2)C1	585282068	XCPUFTVFQNJGRJ-HKBQPEDESA-N	566.699	3.078	0	40	KGAB	
CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCc2ccc(CN3CCCC3=O)cc2)NC(=O)c2ccccc2OC[C@@H](CC(C)C)NC1=O	643564280	AMWGVXOZKQBQOZ-IKNIIROMSA-N	633.790	3.068	0	40	KGAB	
COc1cccc(CCNC(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)COc3ccccc3C(=O)N2)c1	643583861	DMZANKJNWVLYNA-SAAIGDAKSA-N	594.753	3.339	0	40	KGAB	
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)CSc2nc(C)cc(C)n2)c1	643913368	SVQSYFZKLRZBRG-YRMRDQOQSA-N	646.851	3.432	0	40	KGAB	
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCNC(=O)COc5cccc6c5C(=O)N([C@@H]5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O	1857523874	KDMOCOWXLQOXEB-WJOKGBTCSA-N	832.919	3.055	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1c3cc4c(c1OC[C@@H](C)[C@](C)(O)C(=O)O[C@H]2[C@](C)(O)[C@H](C)C3)OCO4	2060999637	VLLFEMVDMFTBHG-UEJLGFNJSA-N	530.570	3.415	0	40	KGAB	
Cc1c(N(C)S(=O)(=O)c2cc(C(=O)OCC(=O)N3CCC(C)CC3)ccc2Cl)c(=O)n(-c2ccccc2)n1C	3298413	DOWYJKOFJIYPPF-UHFFFAOYSA-N	575.087	3.378	0	40	KGAB	
CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1	4529169	HTGBNEWCHAXMAO-HNNXBMFYSA-N	522.539	3.044	0	40	KGAB	
COc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(OC)c2)cc1	6134569	MJKJPHFRUCLCAT-QFIPXVFZSA-N	525.631	3.392	0	40	KGAB	
COc1ccc(OC)c([C@@H](C(=O)NC2CCCC2)N(CCc2ccc(OC)c(OC)c2)C(=O)c2snc(C(N)=O)c2N)c1	6924609	MZDRXIKOHLAHCV-SANMLTNESA-N	611.721	3.344	0	40	KGAB	
CC(C)(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2=O)cc1	8604410	LOPKZSNHYQVPQM-UHFFFAOYSA-N	515.613	3.402	0	40	KGAB	
CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21)C(C)C	9519929	JVHDNURWUAVWPG-UHFFFAOYSA-N	513.616	3.106	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1ccc2c(c1)OCCO2	14397370	KLMASZVPWZBMAW-UHFFFAOYSA-N	503.017	3.456	0	40	KGAB	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@H]21	29747542	JMKJJSVJKJMKSY-BGBDVBRQSA-N	534.515	3.406	0	40	KGAB	
CCCCN(C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	32994491	YBCAIQCFKXEFFI-SFHVURJKSA-N	504.031	3.114	0	40	KGAB	
Cc1ccccc1OCCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1	32999702	GVVMICRAWTZKLD-UHFFFAOYSA-N	500.665	3.329	0	40	KGAB	
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(CO)(CO)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1O	39560160	AMUBZPULDIMIKH-GFEXTPPNSA-N	520.707	3.120	0	40	KGAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(Cl)cc2)cc1	59647467	ZRLXBWUQAIYWMN-UHFFFAOYSA-N	580.084	3.204	0	40	KGAB	
Cc1ccc([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	70707657	NOJONGDQTPCESW-DPPGTGKWSA-N	565.586	3.018	0	40	KGAB	biogenic
COc1ccc(-n2ncc3c(SCC(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)ncnc32)cc1	100346588	BCSYQIUMDHSRQF-UHFFFAOYSA-N	524.628	3.339	0	40	KGAB	
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](CCSC)C(=O)O)CC1	100772301	ZGCNXNXIDVOLGB-OYSTVDSJSA-N	501.690	3.171	0	40	KGAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)Nc1ccccc1NS(=O)(=O)c1cccs1	102927922	MZUPSUQHVRTBDR-FMIVXFBMSA-N	592.746	3.096	0	40	KGAB	
COc1ccc(OCC(=O)NC(=S)Nc2ccc(N3CCOCC3)c(NC(=S)NC(=O)COc3ccc(OC)cc3)c2)cc1	150397482	FFCSAVGKETVCQX-UHFFFAOYSA-N	639.756	3.324	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222596188	CDKZYZDFEGKLGB-WZONZLPQSA-N	509.619	3.495	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222763432	QLNBROMOCAYUPT-KRWDZBQOSA-N	529.490	3.386	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](C)C(=O)NCc2ccc(C)cc2)cc1	222932880	ZQDYHPSXTJYWTI-XMMPIXPASA-N	595.718	3.137	0	40	KGAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1)S(C)(=O)=O	223186475	NUDQWKWNJSAROW-SANMLTNESA-N	525.646	3.016	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	224001640	KCLFJKQKWQCXEE-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1S(=O)(=O)N1CCCCCC1	224303552	IVJNISQSXDENRJ-UHFFFAOYSA-N	549.715	3.153	0	40	KGAB	
COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1S(=O)(=O)N1CCCCC1	225479531	OTVOGRODHNDOSQ-UHFFFAOYSA-N	535.688	3.218	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	260892024	CYPXNPMGKCGEDW-OFNKIYASSA-N	503.665	3.492	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408765467	WESASPAXPYRDAB-VFHYMGCCSA-N	527.602	3.348	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC)cc3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408824353	ICJOFRPSBORNTJ-WPUHHHFCSA-N	550.633	3.137	0	40	KGAB	
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCC(=O)O)c(OCC)c2)C1=O	409010470	KPMQIUFQWJXXRN-WWNSAXIVSA-N	549.339	3.141	0	40	KGAB	
CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n21	409014684	NRYWACBFIIIAIE-OGRZUZBBSA-N	612.701	3.248	0	40	KGAB	
C[C@@H]1NC(=O)CC[C@@H](C(=O)NCCc2ccc(F)cc2)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)N(C)C1=O	643569660	OVDOPWREDHLTMW-MDBQKXLBSA-N	588.680	3.030	0	40	KGAB	
COc1cc2c(=O)c(-c3ccc(OC(=O)[C@H](C)OC(=O)[C@H](C)OC)cc3)coc2cc1OC(=O)[C@@H](C)OC(=O)[C@@H](C)OC	2061000591	LWMGFDYEONPING-XWTMOSNGSA-N	600.573	3.213	0	40	KGAB	
CC(C)CCNC(=O)[C@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2	6134637	MXIPDODQRMVOJD-IBGZPJMESA-N	515.617	3.165	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC	6226175	ONQIMTYPLFFMQX-WYWXSHKMSA-N	559.438	3.284	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Br)OCO4)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	6487983	WLAQDVPYQDRDGF-OVBPWOOMSA-N	587.448	3.307	0	40	KGAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1	6600046	DFJPYNIMVZWNNA-DEOSSOPVSA-N	512.586	3.436	0	40	KGAB	
CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21)C(C)C	9519924	UCLKYNURMYMAHK-UHFFFAOYSA-N	513.616	3.470	0	40	KGAB	
CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)c2C(N)=O)C1	11726317	SHSCKCJBUJSNRV-HZPDHXFCSA-N	504.678	3.144	0	40	KGAB	
COc1cc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc(OC)c1	13085512	WTRUPYWLSPWYLH-HSZRJFAPSA-N	502.999	3.217	0	40	KGAB	
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OCC(=O)NN=Cc1ccc(N(CC)CC)cc1	15228799	DNOWYVCSRMBQGH-RUZDIDTESA-N	523.659	3.418	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC(F)F)cc1	16740694	GSHZEJANMGAXIF-UBXANZILSA-N	500.523	3.408	0	40	KGAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)Oc2ccccc21	60060875	GQFNUGQUTNLDGX-NRFANRHFSA-N	566.455	3.416	0	40	KGAB	
COc1ccccc1CNC(=O)[C@H](NC(=O)C1CCN(C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)CC1)C(C)C	70691646	JLPOTACFTSVRAG-LADGPHEKSA-N	578.776	3.337	0	40	KGAB	biogenic
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)o2)cc1	100277587	XFKYPMLQDIBFBK-GIGWZHCTSA-N	604.664	3.333	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2F)[C@H](C(=O)NC[C@H]2CCCO2)c2c[nH]c3ccccc23)c1N	100325852	YHOXROHCWXUGBI-PEBXRYMYSA-N	536.589	3.128	0	40	KGAB	
C[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)c1snc(C(=O)NC2CCCC2)c1N)c1cnc2ccccc2c1	100330621	QHEFSMMSXDDFMM-UZLBHIALSA-N	536.658	3.276	0	40	KGAB	
Cc1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5ccc(S(=O)(=O)NC6CCCC6)cc5)CC4)nc32)cc1	100445936	JTIDAVJPCVIAQP-UHFFFAOYSA-N	611.750	3.073	0	40	KGAB	
O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cccc(C(F)(F)F)c1	102253545	GGPSDKIDPADYQC-OAQYLSRUSA-N	571.522	3.202	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4F)CC3)cc2)n1	216006962	MASZMXJDYZJQBN-UHFFFAOYSA-N	561.661	3.214	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225205479	WRGUITGZFQVILI-OAQYLSRUSA-N	540.082	3.457	0	40	KGAB	
CCOc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(F)cc2)cc1	225249772	WJNZVNGTBHSFTB-OAQYLSRUSA-N	500.548	3.376	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	225394509	FODUZRPQZIONMT-LEWJYISDSA-N	503.665	3.410	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225687087	RXNBGGKZRRENRE-IBGZPJMESA-N	535.638	3.290	0	40	KGAB	
CC[C@@H]1OC(=O)[C@H](C)[C@H](C[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](C[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)CN(C)[C@H](C)[C@H](O)[C@]1(C)O	252492923	MXPKQMSTINHJFY-ZCXXYUCWSA-N	745.052	3.228	0	40	KGAB	
O=C(C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cc3c(cc2Cl)OCCO3)C1)N1CCOCC1	257262245	LKRYWDLYKZXEGG-SANMLTNESA-N	551.061	3.210	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(Cc4ccccc4)CC3)C2)cc1Cl	408636055	PUJUETREFDQDCV-OAQYLSRUSA-N	506.068	3.484	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(I)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408822263	BUSGEQLUHXSTOC-GAISBVLPSA-N	618.449	3.175	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	408981521	IBYVDFARVOFMKC-WYWXSHKMSA-N	589.464	3.292	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409029526	BITIJKHODSZFAU-XQAWFANUSA-N	722.554	3.371	0	40	KGAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)c3cn(C)cn3)C2)cc(C)c1Cl	585284843	JSRUHBPIOSYNID-AREMUKBSSA-N	503.043	3.365	0	40	KGAB	
O=C(CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)Nc1ccc(F)cc1	2037879156	BKAOKCHIUNDKOJ-HNPKZYAISA-N	562.686	3.445	0	40	KGAB	
COc1cc(NC(=O)CN2CC[C@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)cc(OC)c1	2037879373	SFTZLDMQJTYDEB-LQJQRVQGSA-N	604.748	3.323	0	40	KGAB	
COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1	917045	RRDFKJAGDKUYDW-UHFFFAOYSA-N	536.562	3.443	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1	1093553	GVYRQYMGBDCNFB-UHFFFAOYSA-N	528.439	3.470	0	40	KGAB	
CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(=O)OCC)C3)cc1	4177791	RQJXJORMKMDQOJ-UHFFFAOYSA-N	522.649	3.035	0	40	KGAB	
COc1c(I)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2	5461937	WIWJNCZWMJJTJH-OAHLLOKOSA-N	525.339	3.476	0	40	KGAB	
CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(O)cc2)cc1	6190854	QYXHIQITJUBVSW-NFBKMPQASA-N	537.642	3.337	0	40	KGAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	6822135	SHGMFQZONLWRBB-NTKDMRAZSA-N	567.668	3.087	0	40	KGAB	
COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1	6924504	SPADJFADOUUBJN-UHFFFAOYSA-N	504.590	3.269	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	8437873	AYXZZSKDDFAGGJ-TUPCFRFDSA-N	585.638	3.094	0	40	KGAB	
COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1	8774759	XXNYDHCOOMHITD-RUZDIDTESA-N	521.595	3.480	0	40	KGAB	aggregator
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc[nH]3)c(=O)n2[C@H]1c1cccc(OC)c1OC	12467922	QOWORMLBIGJNBL-RTWFUWSXSA-N	515.591	3.281	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	19940328	ZFHMESOFPBKXCG-ZEQKJWHPSA-N	517.609	3.361	0	40	KGAB	
O=C(O)CCCCCNS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCCCCCC(=O)O)ccc1-2	29747778	FCTKXIUIRVNAAY-UHFFFAOYSA-N	552.671	3.104	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccccc2)C(=O)CNC(=O)c2ccco2)cc1OC	38145975	QXEKFOOGYJUBDJ-WXVAWEFUSA-N	535.597	3.092	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)N[C@H](C(=O)O)C(C)C	70699020	KNIMEWWMESSRKF-CETHQHJXSA-N	530.625	3.394	0	40	KGAB	biogenic
CCc1ccc(S(=O)(=O)NCCNC(=O)c2ccc(OS(=O)(=O)c3ccc(CC)s3)cc2)s1	97971448	AVIJJJZJONLAMU-UHFFFAOYSA-N	528.699	3.410	0	40	KGAB	
CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2ccccc21	100873321	IDZCJQXHQWIEHN-GDMRICFJSA-N	503.646	3.278	0	40	KGAB	
COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)NC[C@H](c3ccc(OC)cc3)N(C)C)c2)N(C)C)cc1	102856170	QJSUBOHMALVPTA-VSGBNLITSA-N	554.713	3.318	0	40	KGAB	
Cc1c(NC(=O)[C@@H](C)OC(=O)[C@@H]2CS[C@@]3(c4ccc(F)cc4)CCC(=O)N23)c(=O)n(-c2ccccc2)n1C	103067944	UAGUUJAZAFUUQH-ANZURSDLSA-N	538.601	3.085	0	40	KGAB	
O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1	103101628	YUWLJQNWVGUTTQ-UHFFFAOYSA-N	565.486	3.108	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222611811	IXEDAKSKOPFENA-IBGZPJMESA-N	543.617	3.202	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	222802091	PPLQAYZRXDXGHL-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCc2ccccn2)cc1	222871777	QEIXYHRNCNAIAF-FQEVSTJZSA-N	526.634	3.185	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)ccc1OC	222924738	QLFDZPHVKWUHKX-VWLOTQADSA-N	537.638	3.450	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	223409874	XFTKMLBVLOBCKV-QFIPXVFZSA-N	510.056	3.448	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223601519	ZXKXPKUZMPXDIA-QFIPXVFZSA-N	549.690	3.201	0	40	KGAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1	223809133	NDSVUYPLAYIPGD-MRXNPFEDSA-N	506.572	3.279	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224025980	DTMTVORIJSKYGU-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224464375	NCYVUNVIIDTPQZ-FQEVSTJZSA-N	519.664	3.049	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224494601	HWZXPJZIGUIYLJ-LJQANCHMSA-N	538.508	3.447	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(CN4CCOCC4)cc3)Oc3ccccc32)cc1	224558925	DDCIOKVWGKTPHD-MHZLTWQESA-N	521.639	3.100	0	40	KGAB	
CC[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O	224580782	MBDMOSZYXGAMBV-OAQYLSRUSA-N	510.056	3.042	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)NCCOCc1ccccc1)c1ccc(I)cc1	224723491	ICIDSHDIFFFPGF-UHFFFAOYSA-N	516.401	3.170	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	225466026	IIZZLSCGKJMATO-SFHVURJKSA-N	524.481	3.467	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1	225999934	RMEHSYAOTWTUJB-UHFFFAOYSA-N	529.684	3.426	0	40	KGAB	
Cc1ccnn1CCC(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)CC1	257229666	FZAUKPPHLMNDPM-UHFFFAOYSA-N	502.059	3.087	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260787101	KXGLZOGTSJRTPG-GOSISDBHSA-N	505.612	3.076	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	260790048	NCFFHWRHAMUYRX-LJQANCHMSA-N	501.649	3.030	0	40	KGAB	
COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)cc1	408664754	ZVQFRSZWXDGDIC-ZDUSSCGKSA-N	509.740	3.424	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408759307	BXYKQLXXABYKPG-CALWQIHWSA-N	601.681	3.382	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409099253	KKZTWNMJEJPJLD-YSSBIZNGSA-N	564.645	3.350	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409160124	XXDLRLOJGFZKQE-IDQDRXHYSA-N	514.506	3.128	0	40	KGAB	
COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2N2CCOCC2)C1=O	409197874	QRXASQBGKOPITD-LPYMAVHISA-N	513.572	3.224	0	40	KGAB	
COc1cc(CN2CCC(Nc3ncnc4sc5c(c34)CC(C)(C)OC5)CC2)ccc1OCC(N)=O	585292833	OXRXASVLTXBNMB-UHFFFAOYSA-N	511.648	3.492	0	40	KGAB	
CN1CCCCCCCCCCCOc2ccccc2C(=O)N[C@H](C(=O)N2CCN(C(=O)N3CCOCC3)CC2)CC1=O	643578072	BVVCVINRUVJZBO-MHZLTWQESA-N	599.773	3.133	0	40	KGAB	
CC(C)(C)c1ccc(OCCOCCOc2ccc(C(C)(C)C)cc2S(N)(=O)=O)c(S(N)(=O)=O)c1	1617151	HWGLNJSEEGWWIQ-UHFFFAOYSA-N	528.693	3.051	0	40	KGAB	
O=S(=O)(Nc1ccc(C2=NCCN2)cc1)c1ccc2c(S(=O)(=O)Nc3ccc(C4=NCCN4)cc3)cccc2c1	1670608	JYFPXJARYTUFIS-UHFFFAOYSA-N	574.688	3.141	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	2355548	PCUHIOHPEZTSMB-MGSPXPDISA-N	508.596	3.214	0	40	KGAB	
CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H]1OC(C)=O	5341229	MOCMGGXYQPUYHW-CDTAUBPISA-N	547.604	3.080	0	40	KGAB	
O=S(=O)(c1ccccc1F)N1CCC[C@@H](c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)C1	6161839	MPKSMCXKWQACHF-OAHLLOKOSA-N	502.959	3.336	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1	6973728	LLGXRSVOJUVGJK-HSZRJFAPSA-N	531.594	3.243	0	40	KGAB	
COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c(OC)c1	12486837	BCOPTUGENYVECA-RLWLMLJZSA-N	521.570	3.096	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1	19941386	CAFWJXXYSKSBIF-BVAGGSTKSA-N	505.667	3.296	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(Cc2ccccc2Cl)CC1	20083208	UTUKLZXXBJDCHM-VWLOTQADSA-N	522.053	3.338	0	40	KGAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c(=O)[nH]c1=O	23080168	GTXHDGHZDRMGKA-GOSISDBHSA-N	504.031	3.114	0	40	KGAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3ccco3)C[C@@H]3CCCO3)cc2c1	57608121	PRRUECCULWVRBV-HWBMXIPRSA-N	504.591	3.366	0	40	KGAB	
CC[C@@H](c1nnnn1CCOC)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O	57641082	UZIADKHIPWWXFQ-QFIPXVFZSA-N	506.563	3.052	0	40	KGAB	
COc1ccccc1N1CCN([C@@H]2[C@@H](O)[C@H](NCc3ccc(-c4ccccc4)cc3)[C@H]3CO[C@@H]2O3)CC1	67879457	LCAJLEJSSUNEAC-PZXNIVHWSA-N	501.627	3.127	0	40	KGAB	biogenic,in-vitro
CN(C)S(=O)(=O)N(Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccccc1F	113515152	REMNXLINDXILKA-UHFFFAOYSA-N	554.644	3.325	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	113935512	JRENINQGUZTFLN-UHFFFAOYSA-N	599.662	3.027	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	146064501	VVWHHMCTOFLUEX-MGSPXPDISA-N	508.596	3.214	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	163768125	NAHBZDPSCQNDIY-WNOXZJQASA-N	662.458	3.066	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222483070	KFIUGMDPONSAGT-WMZHIEFXSA-N	536.670	3.169	0	40	KGAB	
COc1cccc(OCCNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c1	224003438	URUXSSQECQEIJT-UHFFFAOYSA-N	509.628	3.011	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224005158	KDYOURFVYMBCQH-QHCPKHFHSA-N	549.690	3.202	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224015987	DKMAMMWPINQRLN-HSZRJFAPSA-N	525.618	3.463	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224570605	AVSWRWZHZDMKFO-NRFANRHFSA-N	526.055	3.067	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1	226021462	VGXCSWIHKUYFSR-UHFFFAOYSA-N	554.065	3.073	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2F)cc1	226065404	NXJQYSYTHJERJH-UHFFFAOYSA-N	573.712	3.468	0	40	KGAB	
COc1cccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260704418	ALZZYNUNVIQYNO-OAQYLSRUSA-N	503.665	3.492	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	260883570	CGOISTIHFLAJJZ-YKSBVNFPSA-N	503.665	3.492	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	261016022	VDRMFRLWJBCEIA-VXKWHMMOSA-N	532.707	3.257	0	40	KGAB	
COc1ccccc1N1CCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)CC1	408879476	GLEBLEVPPGFOPO-UHFFFAOYSA-N	550.681	3.291	0	40	KGAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(N(C)C)cc2)ccc1OC(C)=O	409374917	BPZZBIYNPLQPBU-IZLXSDGUSA-N	652.609	3.095	0	40	KGAB	
O=S1(=O)C[C@H](NCc2ccccc2)[C@@H](N(Cc2ccccc2)S(=O)(=O)c2cccc3cccnc23)C1	575426362	RWXMECAVZRLJDY-DQEYMECFSA-N	521.664	3.381	0	40	KGAB	
NC(=O)C1CCN(CC(=O)N2CCC3(CCCCc4ccccc4OCCN(Cc4ccccn4)C3)CC2)CC1	643568469	DPMPVRVWEADRPF-UHFFFAOYSA-N	547.744	3.495	0	40	KGAB	
Cc1cc(OCCNC(=O)[C@@H]2CCC(=O)N[C@@H](CC(C)C)C(=O)N(C)CCOc3ccccc3C(=O)N2)ccc1Cl	643579704	BJCATCHRSITOEU-DQEYMECFSA-N	587.117	3.104	0	40	KGAB	
COc1ccc(CNC(=O)C[C@@H]2c3c(c(Br)c4c(c3OC)OCO4)CCN2C)cc1OC	1547138324	HLJPYJIZFATHPP-OAHLLOKOSA-N	507.381	3.439	0	40	KGAB	biogenic
O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1	1325563	VLRBDXALPJLXJU-UHFFFAOYSA-N	520.702	3.418	0	40	KGAB	
C[C@H](Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)C(=O)N1c2ccccc2C[C@@H]1C	12634618	IANHDJFMDOBHQE-SFTDATJTSA-N	512.676	3.476	0	40	KGAB	
CN1CCN(S(=O)(=O)c2ccc(SCC(=O)N(CCc3ccccc3)Cc3ccccc3)nc2)CC1	13095889	OPPFITIWPNAJDR-UHFFFAOYSA-N	524.712	3.381	0	40	KGAB	
CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)C1=O	14134953	NAATWCPCVPYIPI-VWLOTQADSA-N	518.611	3.432	0	40	KGAB	
CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCCN3CCOCC3)cc2c1	19823705	UBPPFVLSCLRWOM-UHFFFAOYSA-N	522.671	3.418	0	40	KGAB	
CC(C)CN(C(=O)COC(=O)CCCc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	38140791	XONUTGJWDZBUPM-UHFFFAOYSA-N	549.653	3.332	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)cc1	60028246	LFHIIQUKGCVYAK-HSZRJFAPSA-N	531.612	3.052	0	40	KGAB	
COc1cc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)ccc1OC(F)F	95566367	RHJFOKVIGVWIER-RMKNXTFCSA-N	538.569	3.003	0	40	KGAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccc(COc4cc(C)ccc4C(C)C)o3)[C@H]2SC1	97966050	UELJLUIXOBQOJE-SQJMNOBHSA-N	528.583	3.206	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccncc3NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)cc2)C[C@H](C)O1	97985239	NBBYESGCZCUTMK-CWBXHPNXSA-N	671.798	3.182	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	100081208	QUQUCYGHVSZUGX-UHFFFAOYSA-N	549.690	3.299	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(OCC(=O)O)c4)c(=O)n32)cc1	101481202	LWRLCERAFCMJIN-HTCWZNLXSA-N	555.612	3.346	0	40	KGAB	
CC(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C	101683784	OYJSFYMHRSFWJW-HPEVMFQJSA-N	600.702	3.407	0	40	KGAB	
CC(=O)O[C@H]1[C@H](CO[C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	150423118	PPFUFQNAUPRSAK-XTZYYNMUSA-N	792.743	3.119	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223306178	QHJHSNRSIVVCCF-SFHVURJKSA-N	516.447	3.321	0	40	KGAB	
C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224332156	GNORDOWWTQPWAR-INIZCTEOSA-N	564.513	3.128	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224551319	KNQLZPXZZIYQBE-VWLOTQADSA-N	530.691	3.174	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224904367	QMXGPTQMCSPPKL-QHCPKHFHSA-N	529.659	3.200	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	225033972	ANMCPLGMHHPXSL-UHFFFAOYSA-N	573.649	3.468	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225580928	HTGZERONPYOTNR-VWLOTQADSA-N	511.619	3.286	0	40	KGAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226078937	APXNYQJXNMLIJA-UHFFFAOYSA-N	541.695	3.021	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260958642	WVDGMRQEHSYCQL-LJQANCHMSA-N	507.628	3.180	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc(C(=O)OC)c1	408626944	YLQMEIRAZJEDQK-UHFFFAOYSA-N	560.556	3.250	0	40	KGAB	
CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Br)cc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	408687062	UCEVQQODHCZVJO-LQOLNCQKSA-N	509.784	3.416	0	40	KGAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccccc2C)ccc1OC(C)=O	409383467	VMDOZLODCGERGL-SXOMAYOGSA-N	623.567	3.337	0	40	KGAB	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@H]43)[C@@H]21	524731790	KOSPGGWCHZPOFX-YZZPLXHKSA-N	558.635	3.068	0	40	KGAB	biogenic
CS(=O)(=O)N1CCCC[C@@H]1C1CCN(C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)CC1	643558417	KWRGHRMQFXIFLT-HHHXNRCGSA-N	588.815	3.043	0	40	KGAB	
Nc1nccnc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1	643574187	IDYRFCQDJAHUDW-UHFFFAOYSA-N	515.618	3.019	0	40	KGAB	
CN(C(=O)CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)C1CCCCC1	2037879162	BQCGRZMBKSLOQT-WIIGKZCBSA-N	564.771	3.459	0	40	KGAB	
Cc1nn2c(C(=O)N3CCN(c4ccccc4)CC3)c(C(=O)Nc3ccccc3Cl)sc2nc1=O	958658	ILSCNHVIRPIMED-UHFFFAOYSA-N	508.991	3.328	0	40	KGAB	
COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1Cl	1311889	BNSDWHBKTDYTET-UHFFFAOYSA-N	517.460	3.210	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	6136286	IIJIKAVANNCTJB-QHCPKHFHSA-N	543.550	3.100	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1OC	6462135	LNRAQGWCEUSEJQ-HXUWFJFHSA-N	529.619	3.436	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	8425886	UUQPIUOHSCBRME-WVWKGNOCSA-N	541.423	3.486	0	40	KGAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CCC3CCCCC3)cc2)nc(OC)n1	9191860	DDPDNKVVOTTXSE-UHFFFAOYSA-N	507.638	3.468	0	40	KGAB	
CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O	15940540	XGBQNKXHCNBWGV-SANMLTNESA-N	528.631	3.054	0	40	KGAB	
Cc1cc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2cc1C	19940823	FRKULPBCDHSHSJ-RLWLMLJZSA-N	517.609	3.361	0	40	KGAB	
CCN(CC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)Cc1nc(O)c2ccc(Cl)cc2n1	25065670	OFCSFPWPFNFGJU-UHFFFAOYSA-N	506.028	3.480	0	40	KGAB	
COc1cc(/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	97946253	SIBNYNBKHWKPMT-ALUWMOPFSA-N	608.669	3.302	0	40	KGAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c(=O)[nH]c1=O	103021856	XFQNPUQLCWVDGN-UHFFFAOYSA-N	547.722	3.132	0	40	KGAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2N2CCCC2)cc1	103046283	RPDGKAWOCKZITR-UHFFFAOYSA-N	552.719	3.023	0	40	KGAB	
COc1ccc(-c2nnc(SCC(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)n2C[C@H]2CCCO2)cc1	103080333	NOMQHRQYKDKGAA-XOWGOQOESA-N	580.692	3.473	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	105497761	FYMXLLMIKDMSJT-QARYAGPDSA-N	566.632	3.140	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222532265	CPFJSIRYIUXOAS-DEOSSOPVSA-N	537.613	3.137	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222726061	FXASWDLTYPIGQW-INIZCTEOSA-N	558.484	3.474	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222817391	MOXIJSSUTRXDLL-DEOSSOPVSA-N	503.665	3.410	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NCc2ccco2)cc1	222946968	SEZKFPKWFPVFKA-HXUWFJFHSA-N	527.643	3.253	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	223508315	NTEZNKBAQKQROM-QLWXXVCSSA-N	637.755	3.160	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	224013610	HXBCXYNSXYEZGL-OAQYLSRUSA-N	539.654	3.453	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	224044307	BZEAWWISNYEIBM-OAQYLSRUSA-N	503.665	3.412	0	40	KGAB	
Cc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	224754130	PYSDBVDQIBGKQB-HXUWFJFHSA-N	511.644	3.396	0	40	KGAB	
C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)C[C@@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@H]13)O[C@@H]2C(C)(C)O	253504869	MKQCLTNEQAMHGK-LHVKLOJKSA-N	620.824	3.121	0	40	KGAB	biogenic,in-vitro
COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1=O	408650979	CNUIFNMPMMPLOI-SFHVURJKSA-N	503.511	3.163	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409162970	KDKSUGIRVQAKFV-GKKFRVOYSA-N	626.131	3.088	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	409170466	UXYCSJPMYHQXCS-FNUHDPNESA-N	530.549	3.417	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(I)c(O[C@@H](C)C(=O)O)c(I)c3)C2=O)o1	409401307	SIGDDOACIYPCMJ-VUPJLDGMSA-N	666.162	3.220	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCc3ccc(C(=O)OC)cc3)cc2)cc1	12563580	NZQBIQNXXWGTCK-UHFFFAOYSA-N	512.584	3.392	0	40	KGAB	
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccs2)c1	12711272	WPXSJEKAEPOHKN-FOIQADDNSA-N	513.645	3.186	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1C)c1ccc2c(c1)OCO2	14399343	WILJJFWYGWBFEM-UHFFFAOYSA-N	502.330	3.123	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)cc1	16691658	VQLQGIDISYLTJM-UHFFFAOYSA-N	523.611	3.392	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1	26111679	GGKWSGVLPDMAGV-UHFFFAOYSA-N	519.689	3.084	0	40	KGAB	
COc1ccc([C@@H](CNC(=O)[C@H](CCSC)NC(=O)c2ccccc2Cl)N2CCOCC2)cc1	32969167	LOFVRFUJKRVMRM-XZOQPEGZSA-N	506.068	3.390	0	40	KGAB	
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1[C@@H](CCC(=O)O)C(N)=O	49181429	QARZACKHGQBZLP-YCGAFESHSA-N	518.994	3.304	0	40	KGAB	biogenic,in-vitro
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC	59652323	VEOYOCLBAWCJHC-UHFFFAOYSA-N	553.637	3.319	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4cc(C)on4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100431665	SZDPEYXZRDFRRK-UYVMBCPWSA-N	548.640	3.162	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3ccc(F)c(F)c3)ccc2N2CCOCC2)cc1	100890001	WJXIKXPICXAIDY-UHFFFAOYSA-N	539.582	3.412	0	40	KGAB	
CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2cc3c(cc2s1)OCCO3	100931956	HGZLYEQFQHURIY-UHFFFAOYSA-N	530.672	3.451	0	40	KGAB	
O=c1cc(CN2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)nc2sc(-c3ccccc3)nn12	102349825	QCWVOSPVWFDKCX-UHFFFAOYSA-N	520.011	3.117	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(I)c3)c(=O)n2[C@H]1c1ccccc1	107839590	HLHRHXBJZKMAGW-SQWSFHKJSA-N	546.386	3.021	0	40	KGAB	
CCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)C1	222617636	JFRVBIPWYYENRU-QGZVFWFLSA-N	512.053	3.092	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222640102	VOQYAXAWGFUIHF-NRFANRHFSA-N	521.611	3.043	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223112355	MHULPDQAZBZBPH-HXUWFJFHSA-N	519.664	3.112	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223190916	MRBGVOBDSDYSLP-SJORKVTESA-N	550.475	3.316	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223379217	NUCDINURVXJJON-VWLOTQADSA-N	569.680	3.461	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223443972	VPUOKQUVYRBMFC-JOCHJYFZSA-N	540.082	3.457	0	40	KGAB	
CCOCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223508927	NDRLFPLDRBCOBS-JGCGQSQUSA-N	639.771	3.408	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223531758	MVCLOOLLGNPAEO-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	224072220	YWIZZJQXEAZMCA-QFIPXVFZSA-N	553.681	3.495	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224381459	IHMALHLAOYBROB-QHCPKHFHSA-N	549.665	3.475	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	224389846	AIRQIUCXHXDFOF-NDEPHWFRSA-N	599.731	3.154	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	225186712	KWJDTAIIEOGJQK-HXUWFJFHSA-N	525.627	3.062	0	40	KGAB	
CCSc1nnc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)s1	225472459	FRXRIWPIMGRYLJ-UHFFFAOYSA-N	503.675	3.409	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225580837	HTFDTLJIDPRPHN-RUZDIDTESA-N	511.619	3.286	0	40	KGAB	
COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC2CCCC2)c1	260795357	NDJXTGRQDLCZQM-HXUWFJFHSA-N	501.649	3.100	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3OC)c(=O)n2[C@H]1c1ccccc1OC	409097071	FRJZCIRORFMNMP-KZVLXBEFSA-N	551.665	3.138	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409109173	ZCFOBGLIGXZMNJ-XXMKCSCWSA-N	551.665	3.138	0	40	KGAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)cc1	409152749	GCSSXNLSMBKIEH-UHFFFAOYSA-N	551.410	3.018	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccc(C)cc4)c(OC)c3)C2=O)o1	409400451	RCOUZYYTWCGBKS-NDENLUEZSA-N	519.510	3.494	0	40	KGAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CCC(=O)N[C@@H](CC(C)C)C(=O)N(C)CCOc3ccccc3C(=O)N2)cc1OC	643568672	CKYZFAXBYKNUIR-UIOOFZCWSA-N	610.752	3.103	0	40	KGAB	
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCN)C(C)(C)C)cc1	1775962978	MOCAYTDKEHDJAK-MVERNJQCSA-N	557.761	3.137	0	40	KGAB	
CCN(CC)c1ccc2oc(=O)c(C(=O)Nc3ccccc3-c3nnn(CC(=O)NC(C)(C)C)n3)cc2c1	797057	DKWCZXPWTOPKIU-UHFFFAOYSA-N	517.590	3.460	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NCc2ccccc2)c2cccs2)cc1	931205	BPMFPKYPKUNJOX-DEOSSOPVSA-N	535.651	3.493	0	40	KGAB	
COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2NC(=O)Cc2ccccc2)c1	2971488	QRKSPZMTTYBEGE-UHFFFAOYSA-N	504.568	3.457	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1	3323933	FVINIAPIAURDPV-HNNXBMFYSA-N	512.540	3.452	0	40	KGAB	
COCCNC(=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	4222486	FMBLZPHHXZOYOK-BTMGPYGNSA-N	519.639	3.103	0	40	KGAB	biogenic,in-vitro
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1	6074609	SHABXXNXSMWOSD-HXUWFJFHSA-N	511.604	3.144	0	40	KGAB	
COc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCc1ccccc1Cl	16195765	HGTWCWKSQBKNAA-UHFFFAOYSA-N	510.776	3.175	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCCCCN3C(=O)c4ccccc4C3=O)cc2)C[C@H](C)O1	16711681	HIOXYXZAKHVEMV-OALUTQOASA-N	513.616	3.280	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2F)cc1	59837711	IPAWFMBFUVGDEX-UHFFFAOYSA-N	559.685	3.426	0	40	KGAB	
COc1ccc([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](C(=O)O)C(C)C)C(=O)[C@H]23)cc1OC	100922147	NAMMCIQHOMZPSQ-SLJOPZAWSA-N	544.651	3.036	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4c(=O)n3Cc3ccccc3)CC2)cc1	103084809	KMCUWNIQNKVZGG-UHFFFAOYSA-N	548.690	3.378	0	40	KGAB	
O=C(COC(=O)/C(=C\c1cccs1)c1cccs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	103096509	ZCCWCRALNSOPLS-XLNRJJMWSA-N	603.744	3.390	0	40	KGAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=NN3[C@@H](C(=O)c3ccc(OC)cc3)[C@@H]2C1=O	103512987	AANUQHGLJCTRSU-ZYQDXHPFSA-N	509.518	3.243	0	40	KGAB	
CCOC(=O)c1c(C)n(C)c2ccc(OC[C@H](O)CN3CCN(C[C@@H](O)COc4ccc5c(c4)c(C(=O)OCC)c(C)n5C)CC3)cc12	150469843	JIWWQOBAPAZGSJ-CLJLJLNGSA-N	664.800	3.437	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222475251	KHGOXSAUDKIGJR-QFIPXVFZSA-N	519.664	3.110	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224041633	HAECLLMULIMQPM-NRFANRHFSA-N	573.712	3.489	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCCO2	224230863	MZTGBQCRBSIAAL-IBGZPJMESA-N	552.093	3.457	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccccc1Oc1ccccc1	224568782	HRRICSYAXYTJMY-UHFFFAOYSA-N	509.628	3.394	0	40	KGAB	
C[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224725067	RLROVDXSPHDNNP-MRXNPFEDSA-N	500.448	3.297	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225077383	KJCKTTZOODPXBL-WOJBJXKFSA-N	517.648	3.212	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225235295	GVSOSLDKGMHWSD-NRFANRHFSA-N	540.082	3.457	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1	225342733	JQXZZQKWSWPMKW-UHFFFAOYSA-N	572.090	3.428	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225376590	WEWVGYYQPJNJLM-NHCUHLMSSA-N	561.701	3.345	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225480277	GIJHFLJESSLZNF-CQSZACIVSA-N	550.397	3.397	0	40	KGAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2O1	226071891	OUGCLHLJZQRFES-AREMUKBSSA-N	519.623	3.198	0	40	KGAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2O1	226082112	OMWDQLISFJCOSX-QFQXNSOFSA-N	537.613	3.337	0	40	KGAB	
COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)CC2=O)cc1	408639741	YLOMOVDOOVLFQR-NRFANRHFSA-N	501.491	3.471	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc2c(c1)OCO2	408705756	MVUVNZAAWPUXMX-UHFFFAOYSA-N	517.585	3.011	0	40	KGAB	
COc1cc(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	409086203	GKGSTJYRMMUNIF-UHFFFAOYSA-N	555.078	3.261	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cn(CC(=O)N5CCOCC5)c5ccccc45)c(=O)n32)cc1	409153089	GWMZKIWDBMJCRC-CCLVUABDSA-N	614.724	3.009	0	40	KGAB	
CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC	409388671	VMJUOKQBUDDCJK-XKZIYDEJSA-N	510.568	3.258	0	40	KGAB	
O=C(Cn1ccnc1)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1	643574245	LCAZLRCIRAJCMG-UHFFFAOYSA-N	502.619	3.230	0	40	KGAB	
Cc1nc2ccc(C(=O)N3CCCCC4(CCN(Cc5ccccc5)CC4)C(=O)OC[C@@H](O)[C@@H](O)CC3)cc2[nH]1	643578167	OTZMJWRCZSMUDU-WUFINQPMSA-N	548.684	3.435	0	40	KGAB	
COc1ccccc1CN(CC(=O)O)C(=O)[C@H]1[C@@H](O)[C@H](c2ccc(F)cc2)CN1C(=O)OCc1ccccc1	2037872582	OBTVTXKCCLUGFN-RNJDCESWSA-N	536.556	3.413	0	40	KGAB	
CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCCn3cncn3)Cc3ccccc31)N2Cc1cccnc1	2037942784	CISZLDVPRKRNHF-FTJBHMTQSA-N	501.635	3.272	0	40	KGAB	
CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074901	GKVSOZNIEFSHQW-GGAORHGYSA-N	512.561	3.282	0	40	KGAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)N2CCC(C)CC2)cc1	6148963	TTWWWVIOMZNZGS-RUZDIDTESA-N	504.591	3.410	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1	12483773	OZCUZGJVAUMYMN-CVVHJZTLSA-N	517.604	3.222	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2ccc(F)cc2Cl)c1	12522314	ZZFSZWIJNFCJKB-UHFFFAOYSA-N	513.035	3.279	0	40	KGAB	
COc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1	19940411	LLGYJOZCHDMREO-MHZLTWQESA-N	507.598	3.483	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc(C(=O)OC)c1	59834244	YHOLBIQMNKMNEO-QFIPXVFZSA-N	540.594	3.105	0	40	KGAB	
COc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c4c(sc32)CN(C(C)=O)CC4)cc1OC	97999307	GFJTXKKZEVPRDT-UHFFFAOYSA-N	569.039	3.428	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	100174494	WZXRESFMWPKZET-YWFITGJYSA-N	576.412	3.117	0	40	KGAB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1	102993273	SLGLQSDCCKPISY-SANMLTNESA-N	587.658	3.281	0	40	KGAB	
O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	103142022	CPJZWTFECIZIGC-RUZDIDTESA-N	531.034	3.237	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	223057951	WZEDSAZLEYLNNI-QGZVFWFLSA-N	524.481	3.331	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223533065	SVUQFQOJBWUCKM-LJQANCHMSA-N	524.083	3.491	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223972247	JWUUAEAPJZPMSL-XMMPIXPASA-N	518.680	3.032	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224542415	AXEYQUCQZFKKEY-HSZRJFAPSA-N	507.628	3.324	0	40	KGAB	
O=c1sc2cc(S(=O)(=O)NCc3ccc(CN4CCOCC4)cc3)ccc2n1Cc1ccccc1	224590134	SAUFBABAKASPND-UHFFFAOYSA-N	509.653	3.422	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225184467	YKUJPTATQMBWDV-QFIPXVFZSA-N	517.648	3.213	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	225217585	TUBWKDVAMJVEIM-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(N2CCN(C)CC2)cc1	225301907	MEEBAZAEXBQNGD-UHFFFAOYSA-N	500.665	3.193	0	40	KGAB	
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)s2)c1	225785291	YQAGPTYLUDSZEZ-UHFFFAOYSA-N	535.673	3.464	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)cc1	227145809	DWOZBYMMSJGABZ-BAZNRXPUSA-N	537.682	3.071	0	40	KGAB	
CN1CCN(C(=O)C[C@]2(COc3ccccc3)CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)CC1	257220127	DJQLWJZIZZDODA-RUZDIDTESA-N	506.068	3.354	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1OC	260728351	AMIARNNULSFJCG-IADCTJSHSA-N	593.702	3.258	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cccc(OC)c3)Oc3ccc(C)cc32)cc1	260844092	FFNBWCYCLGAZQE-RUZDIDTESA-N	512.584	3.164	0	40	KGAB	
CCOc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408682309	KTHBDBBUDOJSIW-XQOSCOKLSA-N	510.546	3.459	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	408694173	DNAVJCLMPCUKTP-UHFFFAOYSA-N	544.070	3.444	0	40	KGAB	
COc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1	408923793	KDNZFKZEMYQFFF-SXGWCWSVSA-N	526.390	3.322	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCn3ccnc3C(C)C)cc2)C[C@](O)(COc2ccc(C)cc2)C1	585279985	IGTYBZJIRFVJCH-WJOKGBTCSA-N	550.700	3.495	0	40	KGAB	
COc1ccc(CN2CCOC[C@](O)(COc3ccc(F)c(F)c3)C2)cc1OCCn1ccnc1C	585281006	DFCNMCUQBJWUBS-SANMLTNESA-N	503.546	3.200	0	40	KGAB	
CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1	895441	OIRSEAVYCOSCDP-UHFFFAOYSA-N	526.659	3.475	0	40	KGAB	
COc1ccccc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(=O)(=O)c1ccc(C)cc1	2648467	OXGVABYDAUJGIJ-UHFFFAOYSA-N	517.629	3.233	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	8438687	CSWOWSWSGKQXCN-CBYYHRJHSA-N	538.622	3.223	0	40	KGAB	
COC(=O)C1=C(C(=O)OC)SC2(C=C(c3ccc(OC)cc3)SC(C(=O)OC)=C2C(=O)OC)S1	8452915	OROROXADGDHSAS-UHFFFAOYSA-N	524.594	3.117	0	40	KGAB	
CCOc1ccc(-n2c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nnc2-c2cccc(C)c2)cc1	12532924	QRLNAQAIDYRKIK-FQEVSTJZSA-N	500.646	3.379	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(N[C@H](C(=O)NC[C@H]2CCCO2)c2cc(OC)c(OC)c(OC)c2)cc1	13028277	UGHBOJOPCSCHIG-YKSBVNFPSA-N	535.663	3.191	0	40	KGAB	
CCN(C(=O)CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1C)[C@@H]1CCS(=O)(=O)C1	13523904	IZYSOPQQWNXBOQ-QGZVFWFLSA-N	506.053	3.419	0	40	KGAB	
CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)S(=O)(=O)c1ccc2ccccc2c1	13527585	MIWOCJLSVSLAKA-UHFFFAOYSA-N	501.630	3.274	0	40	KGAB	
C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCc1ccc2c(c1)OCO2	15970210	WGQJDHGVFDLOAU-HNVUPHGUSA-N	522.561	3.188	0	40	KGAB	biogenic
COc1ccc(-c2nc3s/c(=C/c4cc(Br)c(OC(C)=O)c(OC)c4)c(=O)n3n2)cc1	16733075	YYKTXHBPFLRBPQ-LICLKQGHSA-N	502.346	3.071	0	40	KGAB	
CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	33743207	XSMAGPKFEQZQAV-SFHVURJKSA-N	507.975	3.293	0	40	KGAB	
NS(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Br)cc2)cc1	59837871	AANGUMMFNAVPLJ-UHFFFAOYSA-N	586.917	3.257	0	40	KGAB	
COc1cccc([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)c1	70705783	FHGXOSLYDKHPCO-MAYPLETRSA-N	568.586	3.223	0	40	KGAB	biogenic
CN(C(=O)CSC1=N/C(=C\c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)[C@@H]1CCS(=O)(=O)C1	97979149	ZABWMFZBYIYWHO-JQFNYASXSA-N	525.555	3.003	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	100069295	GWQJRZFRSUTFSQ-UBXANZILSA-N	590.439	3.420	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc(F)c1	100294749	CIINUPZUWPZBMI-GSAPITJQSA-N	531.606	3.112	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	100958294	XNBZCSNLYGRKKB-WWFXOLRUSA-N	568.655	3.151	0	40	KGAB	
O=S(=O)(CCN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccc(Br)cc1	101081132	WZUNKQDZZSLNMG-UHFFFAOYSA-N	541.411	3.248	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(C)C)C(N)=O	101160739	IKFRHSVOZGBHIG-VAFVZNMKSA-N	529.682	3.151	0	40	KGAB	
Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	103055140	WXAAEKHJNZGFFM-GOSISDBHSA-N	547.033	3.098	0	40	KGAB	
CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccc(OC)c(OC)c3)n2C)c1	108134668	BCZDQBLINPYIIF-ZRDIBKRKSA-N	539.614	3.069	0	40	KGAB	
O=C(O)CCN(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	159978551	GQQUPWNDCRMQNX-VPFJVHJXSA-N	827.998	3.127	0	40	KGAB	
COc1ccc(Oc2coc3cc(O[C@H]4O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)ccc3c2=O)cc1	170621383	MRKBUKQVEVNIGL-PAVWDGINSA-N	614.556	3.056	0	40	KGAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	222530260	FVGVNYPHEDZBSL-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222877399	FOQMBDGTJZCFNX-VWLOTQADSA-N	549.649	3.006	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223231956	JDEBLTNTOMTRMM-QZTJIDSGSA-N	582.517	3.318	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223741955	JSPOQCYRYJIFJL-FQEVSTJZSA-N	529.659	3.438	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223743888	JFIOPVGIDRMNAW-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223912229	ZBRREIMNVBIFRU-HNNXBMFYSA-N	533.453	3.299	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(Cl)c(Cl)cc1Cl	224297042	XRXGZAVCEUYCRZ-UHFFFAOYSA-N	584.931	3.393	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225167418	BCFYARXFAMOIGQ-LJQANCHMSA-N	536.645	3.444	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)C2CCCCC2)cc1OC	226013602	PNDPQYWWKURNSL-UHFFFAOYSA-N	553.703	3.225	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2	260820183	WAFUQCJSCDXILG-OAQYLSRUSA-N	543.686	3.480	0	40	KGAB	
CCOC(=O)c1cccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2CC)c1	408596051	NOUZCJYWQAAJSO-UHFFFAOYSA-N	511.604	3.187	0	40	KGAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Br)cc1	408690896	XBGNXDXHWCSXOO-QXUYJFJKSA-N	523.383	3.349	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1C(=O)N1CCOCC1	408693328	OJOJYJMOKGMOCX-UHFFFAOYSA-N	559.666	3.386	0	40	KGAB	
Cc1ccc(CSCCNC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1	409026101	GDONVAYQNKGYGJ-UHFFFAOYSA-N	518.442	3.415	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1	409104857	IXDQPHLCUSZNQI-DILWRCETSA-N	522.583	3.472	0	40	KGAB	
CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)N5CCOCC5)cc4)c(=O)n32)cc1	409166413	DPIWRULXKDBXQZ-ZPVURNRZSA-N	607.754	3.146	0	40	KGAB	
CS(=O)(=O)N1CCC[C@H]1c1cnc(CCC(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)cn1	643560617	WUVOBWGKVHARPZ-MHZLTWQESA-N	597.782	3.426	0	40	KGAB	
COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1	919215	ALYPDYMYGCOGGT-UHFFFAOYSA-N	536.562	3.443	0	40	KGAB	
CC(C)(C)[C@H]1CCc2c(sc3c2-c2nnc(SCC(=O)O)n2-c2nnc(SCC(=O)O)n2-3)C1	2342577	YPBAFKNFFVVBBR-VIFPVBQESA-N	506.635	3.394	0	40	KGAB	
CCOC(=O)[C@@](NC(=O)CC(C)C)(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(F)(F)F	4047813	GWPKZONJLJLQMW-AREMUKBSSA-N	584.567	3.280	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)c(OC)c1	6074537	TZQUSTXVRNVBID-HXUWFJFHSA-N	529.594	3.283	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	6133942	RWEPJRPKYCLGTL-OZXSUGGESA-N	533.608	3.143	0	40	KGAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccc(Br)c3)c2=O)=C(C(=O)OC)[C@@H]1c1cccc(Br)c1	8448524	QDLRWCFGCWRDPZ-UWKDKTGGSA-N	620.319	3.075	0	40	KGAB	
CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccccc2)s1	9369074	YMWDBIXCXXZGBF-UHFFFAOYSA-N	501.619	3.485	0	40	KGAB	
COc1ccccc1C(=O)Nc1ccc(-c2nnn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)cc1	13562102	YKICINWFEUTGBL-UHFFFAOYSA-N	515.549	3.089	0	40	KGAB	
COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@@H]4CCCO4)CC(=O)N32)cc(OC)c1OC	16031362	GKZSVBLZGICNGG-CWVVSJDFSA-N	505.571	3.058	0	40	KGAB	
CN1CCc2c(sc3nc(SCC(=O)NC[C@@H]4CCCO4)n(-c4cccc(Cl)c4)c(=O)c23)C1	20437336	RSJKIDHOPHBVLK-INIZCTEOSA-N	505.065	3.476	0	40	KGAB	
COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(c2ccccc2OC)CC1	57050727	UBSHSPGNGRHIMO-UHFFFAOYSA-N	501.381	3.486	0	40	KGAB	
Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)CC2)c1	59853085	JSOXTADBIRIZCG-UHFFFAOYSA-N	543.671	3.075	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4ccccc4n(CC(=O)NCc4ccco4)c3=O)cc2)cc1OC	101330121	KEHYHBDVEALYPF-UHFFFAOYSA-N	596.640	3.111	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(C)c5)sc4n3)CC2)cc1Cl	102349936	JLGGMZOCADNOKI-UHFFFAOYSA-N	546.074	3.295	0	40	KGAB	
O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	103020439	ADQPZXPBQKACPM-UHFFFAOYSA-N	542.967	3.451	0	40	KGAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=NN3[C@H](C(=O)c3ccc(OC)cc3)[C@@H]2C1=O	103512985	AANUQHGLJCTRSU-LIONHTAISA-N	509.518	3.243	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1ccc(I)cc1	139876990	UALBLAHEXKALRN-UHFFFAOYSA-N	541.455	3.360	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2cc3c(cc21)OCO3	200199624	SKEGBARRMUHHRZ-UHFFFAOYSA-N	561.938	3.291	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222773431	FETHFQLBDVTLPB-INIZCTEOSA-N	558.484	3.474	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222866096	FKTWOTQIHFNJCF-XMMPIXPASA-N	503.665	3.410	0	40	KGAB	
COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1	223053660	QGUMXFJGDBJRRB-KRWDZBQOSA-N	510.056	3.301	0	40	KGAB	
O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)c1	223159487	KFSMKPFAPRFPBG-DHIUTWEWSA-N	522.583	3.043	0	40	KGAB	
C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1	223321658	NLQBDPNVMKKRPP-AWEZNQCLSA-N	523.409	3.321	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	223889650	QKQANNUAHADMIZ-SFHVURJKSA-N	533.622	3.187	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224889817	TWMHYFLZTLMHJL-QHCPKHFHSA-N	549.690	3.058	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225150481	WQRYNXFVYSDVRM-QZTJIDSGSA-N	510.056	3.447	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225452749	WKLQQDPNRNBMSC-OAHLLOKOSA-N	530.872	3.340	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225624140	NVXWWXDRDACBDP-MRXNPFEDSA-N	558.484	3.473	0	40	KGAB	
CC(C)N1CCN(CC(=O)N2CCC[C@]3(CO[C@H]4c5ccccc5O[C@](C)(CCC(=O)O)[C@@H]4C3)C2)CC1	257220184	DJXCBEHCZRRBQL-GSDPDGKRSA-N	513.679	3.415	0	40	KGAB	
CC(=O)Nc1ccc2nc(NC(=O)CN3CCC4(CC3)CCC(C)(C)N(S(C)(=O)=O)C4)sc2c1	257257596	KQHZPIDBEZUMDM-UHFFFAOYSA-N	507.682	3.109	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260892303	DAHYJVQFNHOBEJ-SFTDATJTSA-N	531.675	3.336	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260918457	GKUPMIROKNUONT-NHCUHLMSSA-N	503.665	3.226	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)cc1	408677177	AOIUMXBHPXHVNU-UHFFFAOYSA-N	525.555	3.179	0	40	KGAB	
COCC(=O)N1CCN(Cc2cccc(OCCCn3ccnc3C)c2)C[C@](O)(COc2ccc(C)cc2)C1	585275050	UXLSXKQTXQYHQR-SSEXGKCCSA-N	536.673	3.070	0	40	KGAB	
COc1ccc([C@H](CNC(=O)C[C@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)N2CCN(C)CC2)cc1	604404188	KRDQOTOBMJUWBR-RPWUZVMVSA-N	551.640	3.004	0	40	KGAB	biogenic
CCCn1cc(Cl)c(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C)NC(=O)C2)n1	643558899	GXQGUXATHBSSGL-HNNXBMFYSA-N	510.422	3.149	0	40	KGAB	
C[C@@H]1COc2ccccc2C(=O)NCCCCC2(CCN(C(=O)[C@@H]3CC(=O)N(CCc4ccc(F)cc4)C3)CC2)C(=O)N1	643561012	WIQLZZDNWPAYQV-ILBGXUMGSA-N	592.712	3.323	0	40	KGAB	
CC(C)C[C@H]1C(=O)N(C)CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2F)CC(=O)N1C	643574781	QGCLZKWIILBFJX-DPFTZIENSA-N	687.813	3.125	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(NC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	669448	FQBDHWCWDPQHDO-DLBLZJNESA-N	505.596	3.155	0	40	KGAB	
COc1ccccc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1	868435	HOIRMKFZNVUCMM-UHFFFAOYSA-N	506.584	3.327	0	40	KGAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OCC(=O)O)c4)c(=O)n32)c1	2049544	RYHPEDXHDIYYDB-KLKBWYFJSA-N	555.612	3.346	0	40	KGAB	
COc1ccc(NC(=O)CNC(=O)COc2ccccc2)cc1S(=O)(=O)Nc1ccccc1Cl	12636645	BTMWFNXSIBJOFL-UHFFFAOYSA-N	503.964	3.283	0	40	KGAB	
Cc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)cc1C	30859789	FAWHDVSTVCMYMN-GOSISDBHSA-N	502.618	3.292	0	40	KGAB	
CN(CCCNC(=O)C1=NOC2(CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)C1)c1ccccc1	38405901	RQPTVOACPLFGAN-UHFFFAOYSA-N	511.069	3.344	0	40	KGAB	
O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59837746	USHSNOSHVUNUNM-UHFFFAOYSA-N	545.658	3.118	0	40	KGAB	
O=C(CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccc(F)cc1)Nc1ccc(F)cc1	97985092	LMGXOLAGCKHEID-UHFFFAOYSA-N	628.683	3.227	0	40	KGAB	
CCCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1	102922952	XPBYVKOTYMQKGE-UHFFFAOYSA-N	550.486	3.054	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	110120575	FRPWUVXTLHYAGU-VPVLBGOXSA-N	536.606	3.323	0	40	KGAB	
C=CC1=C(C)C(/C=c2/[nH]/c(=C/c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)OC)c(CCC(=O)OC)c2C)=NC1=O	139822926	JOYVAVFUXFUFHN-SLRBJMFKSA-N	610.711	3.237	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c2ccccc2)cc1OC	140372399	XHOCVNJBRJQMSL-UHFFFAOYSA-N	597.675	3.437	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	222572116	BIWAFQOSRILNFT-JOCHJYFZSA-N	510.056	3.447	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCCSc1nc(-c2ccccc2)n[nH]1	222628012	RDNXNFRHFIRVTD-UHFFFAOYSA-N	515.661	3.370	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c1	222682173	DKMBLZHUWXCZOG-UHFFFAOYSA-N	517.629	3.338	0	40	KGAB	
CN(Cc1nc(-c2cccc(Br)c2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1	222823935	RADDIHYJZPUPLM-UHFFFAOYSA-N	535.405	3.424	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223732888	SSUYHPKUIMVLIL-FQEVSTJZSA-N	501.649	3.246	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223763746	BXBRXXXCYQDKGH-MHZLTWQESA-N	595.718	3.399	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224530711	DYPHZYVGHHZBDH-OAQYLSRUSA-N	529.581	3.424	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224691517	XQJHNPCKXJZZBV-HXUWFJFHSA-N	517.648	3.213	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225691789	YXMSREYSOUTEMB-FQEVSTJZSA-N	549.665	3.333	0	40	KGAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)C1	260746059	PWMCYVRABYRECO-WXVAWEFUSA-N	581.666	3.388	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCC2)cc1	260756100	FBDWWVMUWQKOBY-OAQYLSRUSA-N	500.665	3.084	0	40	KGAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	408549096	WURJGQFZYDEABV-ZDUSSCGKSA-N	515.038	3.391	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1	408714814	XCDKCOGHJKCCCA-UHFFFAOYSA-N	576.524	3.195	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)C2)cc1	408714972	ZTLHAGBBFFDIDB-FQEVSTJZSA-N	535.688	3.299	0	40	KGAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)ccc3OC(C)=O)c2=O)=N1	409042210	WTBITDPHOMRNLO-IMEWXKHHSA-N	541.423	3.486	0	40	KGAB	
COc1ccc(CCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409166036	CERVPSNOBOCWFO-UHFFFAOYSA-N	502.564	3.406	0	40	KGAB	
COc1ccc(OCC(=O)Nc2cccc(C(=O)NCc3c4c(c(OC)c5c3OCO5)CN(C)CC4)c2)cc1	524730436	JBMVFLYWEAVUEY-UHFFFAOYSA-N	533.581	3.368	0	40	KGAB	biogenic
CC(=O)O[C@@H]1C=C[C@@](C)(O)C(=O)[C@@H](C)CC=C[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]123	1084295446	NAIODHJWOHMDJX-DDCRHNDGSA-N	507.627	3.061	0	40	KGAB	biogenic
Cc1ccc(S(=O)(=O)N[C@@H](CSCc2ccccc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)cc1	5460776	IOWMTLVMAZSGHZ-RPWUZVMVSA-N	528.652	3.093	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	8443185	BLLNFNZBROFLQF-YXDQGSNCSA-N	558.568	3.485	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc(F)cc3)nn2C)cc1	8635443	HQOXMNGMCPRQFE-KWOQKUFVSA-N	511.623	3.341	0	40	KGAB	biogenic,in-vitro
CN(C)c1ccc(NC(=O)[C@@H](c2csnn2)N(Cc2cccnc2)C(=O)CN2C(=O)c3ccccc3C2=O)cc1	8695976	ARSAIEXKXIXQTH-RUZDIDTESA-N	555.620	3.004	0	40	KGAB	
CN(C)c1ccc(NC(=O)[C@@H](c2csnn2)N(Cc2ccco2)C(=O)CN2C(=O)c3ccccc3C2=O)cc1	8695990	ZGWQCBVSDIXIEN-XMMPIXPASA-N	544.593	3.202	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2CCc2ccc(OC)c(OC)c2)cc1	8739464	HTGFGVVKXVTFNE-HXUWFJFHSA-N	513.616	3.269	0	40	KGAB	
CCOc1ccc([C@H]2NC(=O)NC(CS(=O)(=O)c3ccc(Br)s3)=C2C(=O)OC)cc1	9319423	FKYQPVZEXZNAJP-QGZVFWFLSA-N	515.407	3.164	0	40	KGAB	
CCCCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1	19831116	ADWPDAQHHVRHIZ-UHFFFAOYSA-N	515.452	3.304	0	40	KGAB	
CCCCCc1ccc(C(=O)CCC(=O)OCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1	38145845	HYYNUHRATCNMRA-UHFFFAOYSA-N	548.640	3.459	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](c2ccc(C)o2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1	38145894	VBKILDMIBITDRG-QHCPKHFHSA-N	549.609	3.447	0	40	KGAB	
O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)Nc1ccc(N2CCOCC2)cc1	97979755	WYGBQXIBHLHQRO-VGOFMYFVSA-N	547.633	3.470	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(C)o2)c(OC)c1	100284006	GHPOAADNENJRHF-HSZRJFAPSA-N	549.609	3.447	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)c(OC)c1	100335650	TVFRNHSCXNXDOA-PBBNMVCDSA-N	573.606	3.247	0	40	KGAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccccc4Cl)n3N)cc2)nc(C)n1	100977214	JTYSFLJNOKMDON-UHFFFAOYSA-N	545.050	3.251	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1	103042457	IPLADGJLLMSDSA-CPNJWEJPSA-N	535.047	3.376	0	40	KGAB	
O=C(CSc1nnc2sc3ccccc3n12)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	103068984	OTIOEMYXDVRLNE-UHFFFAOYSA-N	524.049	3.349	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223050137	OPDCKKGYNGMFAH-OAHLLOKOSA-N	530.872	3.422	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223882856	UPHJBVGJJKXCGH-IBGZPJMESA-N	507.628	3.324	0	40	KGAB	
Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1Cl	224453490	XTKMGDDQQRLLHC-UHFFFAOYSA-N	594.111	3.279	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224889430	PTGUWTCVJOZIIV-XMMPIXPASA-N	519.664	3.049	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225165395	ZKPSKASNAGNNHD-LJQANCHMSA-N	547.649	3.229	0	40	KGAB	
CCOc1ccc(Nc2cc(C)nc(NC(=S)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1	225226347	BWSKWOGUHVDOAY-UHFFFAOYSA-N	542.687	3.435	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225276513	NSFHDFBQHGWPLI-NRFANRHFSA-N	503.596	3.084	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225611632	CXVSJNZXEXCUJK-RUZDIDTESA-N	561.079	3.478	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccc(C)cc1	408836555	SKNKIYNYMUHOAC-ZEUVTLAWSA-N	514.607	3.097	0	40	KGAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)cc(OC)c3O)c2=O)=N1	409037257	MITROMILKOWVID-OLROSQPISA-N	529.412	3.275	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409039778	SDFPSXHWVQACEQ-VCDQAHEJSA-N	661.527	3.226	0	40	KGAB	
CCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1I	409243552	SKEOSDXRQIMMFR-XDHOZWIPSA-N	577.375	3.327	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCCn3ccnc3C)c(OC)c2)C[C@@](O)(COc2ccc(F)c(F)c2)C1	585274718	MMSDOFISAUWEAY-PMERELPUSA-N	588.652	3.048	0	40	KGAB	
Cc1ccnc([C@@H]2CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)C2)n1	643558855	UKWYLFYBVBZFQW-RUZDIDTESA-N	519.690	3.495	0	40	KGAB	
CC(C)c1nccn1CCC(=O)N(C)CCC[C@H]1C(=O)N(C)CCCCc2ccccc2OCC(=O)N1C	643560336	LLNSKVFEVPGPQL-DEOSSOPVSA-N	525.694	3.336	0	40	KGAB	
COc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)cc1OC	643568166	MWDNEJSYJSDWBP-YAKYPSBCSA-N	644.769	3.202	0	40	KGAB	
CCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)CC(=O)Nc1ccccc1C(F)(F)F	12529035	BGIKWGZNXAJZLO-UHFFFAOYSA-N	512.554	3.389	0	40	KGAB	
O=C(COC(=O)C[C@@H]1Sc2ccccc2NC1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1	16043626	AGBWJWZRJWZLMR-NRFANRHFSA-N	517.629	3.236	0	40	KGAB	
Cc1cc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2cc1C	19940825	LDOVJNWIMILZOF-OZXSUGGESA-N	517.609	3.361	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccccc2)c1	20060717	IDDMFZGMACCMBF-UHFFFAOYSA-N	513.591	3.387	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	20482128	ZWELDCKXAOPKLN-UHFFFAOYSA-N	500.602	3.228	0	40	KGAB	
Cn1cc(-c2cc(C(F)(F)F)nc(N3CCN(CC(=O)Nc4ccc(OC(F)F)cc4)CC3)n2)cn1	22835425	ZQRMFTDRBUYRGU-UHFFFAOYSA-N	511.455	3.258	0	40	KGAB	
COc1cccc(N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)c1	59838051	VNDALLGBXZLWHL-UHFFFAOYSA-N	587.720	3.308	0	40	KGAB	
COc1ccccc1CN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1	67896707	HOADOCIKAGZNCA-RCZVLFRGSA-N	500.548	3.096	0	40	KGAB	biogenic,in-vitro
COc1cc([C@@H](c2c(O)n3c(nc2=O)SCC3)c2c(O)nc3n(c2=O)CCS3)ccc1OCc1ccccc1	102511522	RADLWYNRKMDDAD-LJQANCHMSA-N	564.645	3.190	0	40	KGAB	
O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1	103013680	KQSLGZQZTVFXQK-UHFFFAOYSA-N	525.970	3.414	0	40	KGAB	
COc1ccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1	103083707	LABXESQNCMBGTK-SDXDJHTJSA-N	540.576	3.140	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc2)cc1	216395692	LCBWVCBAGAYOJR-UHFFFAOYSA-N	553.622	3.363	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1	216463631	WYVKNOBLWVHBAI-UHFFFAOYSA-N	515.598	3.392	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222472318	PQKZIDPPSQUZLH-HSZRJFAPSA-N	558.056	3.221	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCCO2	222715992	BLZUBWOLYWPUKJ-HNNXBMFYSA-N	544.457	3.084	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222803758	ZIBQRKLEXGPSOQ-IBGZPJMESA-N	573.643	3.210	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	222829384	HHMYXNPAVMMTRR-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222865613	ZEBYODPWBMJXFP-QHCPKHFHSA-N	503.665	3.410	0	40	KGAB	
CCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223506190	AKQSFJPAYGENJC-PMERELPUSA-N	595.718	3.391	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223850021	WDMHXENHNARNCH-OAHLLOKOSA-N	546.473	3.330	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223883514	QEBBDYHVGDKPDR-SFHVURJKSA-N	505.612	3.076	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224652180	RIVHXHFALGACMH-HSZRJFAPSA-N	531.675	3.112	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225255027	PWECIXABMCFINH-DZFGPLHGSA-N	518.452	3.424	0	40	KGAB	
Cc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225527919	YIFZVVXGKMWIQZ-FQEVSTJZSA-N	517.648	3.212	0	40	KGAB	
Fc1ccc(C2(CNC(=S)Nc3nc(N4CCCC4)cc(N4CCOCC4)n3)CCOCC2)cc1	226000176	DYNKPPWQEMVNHZ-UHFFFAOYSA-N	500.644	3.087	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260937115	IERNESWQVSUZBK-XXBNENTESA-N	549.690	3.201	0	40	KGAB	
CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1cc(Br)ccc1O	408542156	HEXIGJZLCCLUIX-UHFFFAOYSA-N	517.409	3.354	0	40	KGAB	
COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)cc1	408662634	XEJVMTGNIQBQMK-MRXNPFEDSA-N	503.349	3.387	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C(=O)N1CCCCCC1	408693262	LRUVRXWUFIWRQR-UHFFFAOYSA-N	521.661	3.297	0	40	KGAB	
COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccc(OC)cc2)cc1	409062465	VGPJEYMDARRLQQ-LMOLPZMTSA-O	509.380	3.482	0	40	KGAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)C1=O	409237952	KMSDSYMYSAMVPC-GIJQJNRQSA-N	546.374	3.103	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccccc3)C2)ccc1OCCCn1cc(C)cn1	585278981	BIDYCTUVBCKONN-GDLZYMKVSA-N	522.646	3.143	0	40	KGAB	
Cc1cccc(C(=O)N2CCCCC3(CCN(Cc4ccccn4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)c1C	643578840	JDMXQBUFJAULHY-RRPNLBNLSA-N	523.674	3.262	0	40	KGAB	
CC(C)c1ccccc1OCCNC(=O)[C@@H]1CCC(=O)N[C@H](Cc2ccccc2)C(=O)N(C)CCOc2ccccc2C(=O)N1	643580845	WRDAAMJXPAKPHH-URLMMPGGSA-N	614.743	3.462	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1	798866	WLVXWJAHOSSYRU-UHFFFAOYSA-N	517.970	3.014	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)Nc3ccc(F)cc3)C2)cc1	4150087	CTVQCCLEEGPGCK-ZWKOTPCHSA-N	539.589	3.398	0	40	KGAB	biogenic,in-vitro
O=C(COC(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1)c1ccc2c(c1)OCCO2	10034822	JGWRMSZHIRSSSK-UHFFFAOYSA-N	518.474	3.308	0	40	KGAB	
CCOc1ccc2nc(N3CCN(C(=O)[C@@H]4CCCN4S(=O)(=O)c4cccs4)CC3)sc2c1	10187092	BKJMPLSRAYTSHN-SFHVURJKSA-N	506.675	3.258	0	40	KGAB	
COCCn1nnnc1[C@@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	13498812	ZKUGZHMQIMBRKT-RUZDIDTESA-N	522.581	3.471	0	40	KGAB	
COc1ccccc1N1CCN([C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1	19940982	NJROFYRRHDVWIK-KDYSTLNUSA-N	529.645	3.231	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C/c3ccc(C(=O)OC)cc3)c2=O)=N1	22844985	NIRBBDITDAUZTA-WLGHQHAYSA-N	520.607	3.374	0	40	KGAB	
COCc1nn2c(C)c(C(=O)N3CCN(c4ccccc4)CC3)nnc2c1-c1ccc(OC)c(OC)c1	40372705	QZMSJJDFHPKMJW-UHFFFAOYSA-N	502.575	3.226	0	40	KGAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1	59838666	QEGUXOUUGSVNKB-DEOSSOPVSA-N	541.695	3.341	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3cc(Cl)ccc3C)S(C)(=O)=O)cc2)n1	60028348	VWBKZPCRXNDADF-MRXNPFEDSA-N	538.051	3.341	0	40	KGAB	
COc1cc(NC(=O)[C@@H]2Oc3cc(C)oc(=O)c3[C@H]2c2cc(OC)c3c(c2OC)OCO3)cc(OC)c1OC	100256537	GMPZUPGISGELAF-NTKDMRAZSA-N	541.509	3.252	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1	100958285	RUHOJBGCZUPOOJ-MKWGYRPRSA-N	553.619	3.203	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccccc2I)ccc1C	102573772	IUQNXQWBYNPKEP-UHFFFAOYSA-N	530.384	3.426	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	105498068	UCOBMWUXCDXLCD-CBYYHRJHSA-N	538.622	3.223	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1	216353552	VKIABVZZKMRXIL-UHFFFAOYSA-N	560.525	3.375	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223701093	OBPFYHKBTHDILS-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
Cc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	223806214	SYIPYQGLUPJZDV-FQEVSTJZSA-N	511.644	3.396	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223955738	JIGKXTBHWVDCGO-KRWDZBQOSA-N	540.480	3.167	0	40	KGAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224090270	VAYDEWIKXQMYRU-VWLOTQADSA-N	533.650	3.306	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224105594	ZBSCKSRXNYMTQB-HXUWFJFHSA-N	511.644	3.130	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224271150	KNFSVRQWFWRKAG-SFHVURJKSA-N	527.062	3.281	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224607276	KZTUHOCDGBVKAP-HSZRJFAPSA-N	533.691	3.358	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224828586	SWVAHQCVIAAQQP-IBGZPJMESA-N	519.639	3.467	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225600038	HUXVKRGRNJAFEI-OXJNMPFZSA-N	506.024	3.207	0	40	KGAB	
O=C(NCCc1ccccc1)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc2O1	226073998	WROGDIRULGQSML-HHHXNRCGSA-N	551.640	3.380	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	260994643	QLYYSGVLCUDANF-DVECYGJZSA-N	519.664	3.192	0	40	KGAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2)cc(C(=O)OC)c1	408597236	YBTQQMIHZOKOOM-UHFFFAOYSA-N	528.539	3.087	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409102666	ZIEATSFGIMLRPR-FMPIAFROSA-N	587.702	3.111	0	40	KGAB	
Cc1ccc(OCCNC(=O)[C@@H]2CC(=O)NC3(CCCC3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)c(C)c1	643576585	UAQKAPWQAWTKLR-CONSDPRKSA-N	697.833	3.042	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	631649	MUGPFXMYOJNGBA-INJUALFYSA-N	525.627	3.255	0	40	KGAB	
Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c(C)c1	891215	MDPLOJSBNJVLQU-UHFFFAOYSA-N	508.644	3.447	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1	2193019	MQXDPOHIUMQLHY-VFHYMGCCSA-N	550.633	3.139	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1cccs1	8424448	UOQLHWUVPHZXHQ-GANRHZMWSA-N	582.441	3.179	0	40	KGAB	
COc1cccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(C)cc2)c1	22321500	MHYGHYFQIZBXFN-IBGZPJMESA-N	516.641	3.480	0	40	KGAB	
COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)Nc4cccc(Cl)c4)nn23)cc1	100928605	QBIVHHZYEKQRPL-UHFFFAOYSA-N	533.035	3.038	0	40	KGAB	
CC(C)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(N(C)C)cc5)[C@H]34)[C@@H]2C1=O	101175117	LDAMWTAAPYPHJT-UVSLTFKNSA-N	541.695	3.475	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	110196711	KNENRQDREXZHHZ-VVNKCDPRSA-N	538.622	3.308	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3cccc(Cl)c3)S(C)(=O)=O)cc2)n1	215951944	XAWMNERPBOAUMV-MRXNPFEDSA-N	538.051	3.341	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	222510118	SGMOWEMKEZLGKN-VWLOTQADSA-N	541.645	3.377	0	40	KGAB	
CC[C@@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224144089	PVHVIOVAVQYZOO-LBPRGKRZSA-N	513.450	3.293	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224638160	GLJJREFLPCYUHV-QGZVFWFLSA-N	506.024	3.207	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224663763	UAIRLUBZGQIZPI-OAQYLSRUSA-N	500.665	3.166	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225372387	YDHHTYVUKDWUOF-JOCHJYFZSA-N	519.664	3.194	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	225466077	NKGJCXJKAUVBOQ-GOSISDBHSA-N	524.481	3.467	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225484927	QDFZSECLYBWOPP-CYBMUJFWSA-N	534.835	3.171	0	40	KGAB	
O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cn2c3c(cc(Br)cc3c1=O)CC2	226094085	GDUZKZFFJIDEDX-UHFFFAOYSA-N	530.444	3.077	0	40	KGAB	
COc1cccc2c1OC(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	257337376	YSOAUNRZRMLBJE-XJJKVWHCSA-N	531.650	3.320	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408690589	WAIBEQNOHGGRTO-UYFYVLEYSA-N	508.958	3.249	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408837541	IEFGTUHUOOUIOG-HSELDNCXSA-N	587.448	3.276	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc(C(=O)O)c3C)c(=O)n2[C@H]1c1ccc(Cl)cc1	408884289	UCTBGMSDZKNNCV-JCAJYURWSA-N	511.987	3.480	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	409159265	ZXFVIEVBQQLUEL-NUGJUAEZSA-N	669.756	3.190	0	40	KGAB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(F)cc2)c1	409386957	OZWVLRMADXDFQC-FGZHOGPDSA-N	511.458	3.317	0	40	KGAB	
CC(=O)O[C@H]1[C@H](O[C@@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O	605848693	KILZIJKCZIGLFJ-GAUJWOJQSA-N	664.877	3.471	0	40	KGAB	
COc1ccc(C(=O)N2CCCCC3(CCN(Cc4ccccc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)cc1	643577798	GGYSJRAZZRNIFA-RRPNLBNLSA-N	524.658	3.259	0	40	KGAB	
CC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc21	643583685	HLYRDLFQFTVGGU-UHFFFAOYSA-N	514.692	3.349	0	40	KGAB	
CO[C@H]1[C@H]2O[P@@](=O)(OCOC(C)=O)OC[C@@H]2O[C@@H]1n1c(Sc2ccc(Cl)cc2)nc2c(N)ncnc21	1529028402	FZMWUFYPEVDWPA-PDCUNMQSSA-N	557.909	3.186	0	40	KGAB	
CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3ccc(OC)cc3[nH]c2=O)C[C@H]2CCCO2)cc1	917955	CBHBRUXFKQJOOO-OAQYLSRUSA-N	500.573	3.083	0	40	KGAB	
O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCCN1C(=O)S/C(=C/c2ccc(Cl)c(Cl)c2)C1=O	2662551	PJZVZKCWWHFHFH-JUACWREWSA-N	508.383	3.097	0	40	KGAB	
COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NCc4ccco4)C(=O)N23)c1	2967878	CQJDJVRDSHIAOE-NRFANRHFSA-N	547.593	3.334	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)cc3Br)c(=O)n2[C@H]1c1ccc(OC)cc1	8424810	YCQSLIUBEUQTGM-WYWXSHKMSA-N	559.438	3.284	0	40	KGAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OCCC)cc3)C2)cc1	9525938	CZJDGKCACBOGAB-FQEVSTJZSA-N	510.543	3.355	0	40	KGAB	
COc1cc(C(=O)N[C@@H](CCSC)C(=O)OCc2nnc(-c3ccccc3)o2)cc(OC)c1OC	12542724	TUVSSSLDXIDRHY-KRWDZBQOSA-N	501.561	3.357	0	40	KGAB	
Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)c1	12711280	MGVCQCUWNGZIAD-OXJNMPFZSA-N	513.645	3.186	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O	13064133	FBTXZZJUIHTEHK-DEOSSOPVSA-N	504.591	3.282	0	40	KGAB	
COc1ccc([C@@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	20005776	USIAJNFXDRXRCX-GCJKJVERSA-N	528.627	3.488	0	40	KGAB	
O=C(CNC(=O)c1ncccc1C(=O)NCCc1cc2ccccc2[nH]1)NCCc1cc2ccccc2[nH]1	20761173	XQHNCEITVGHMOX-UHFFFAOYSA-N	508.582	3.105	0	40	KGAB	biogenic
CC(C)NC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccccc3Cl)c2=O)cc1	35377724	XJSHINTWYWDBCX-UHFFFAOYSA-N	519.001	3.189	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1	38754442	PCKYWJZRLBNCEV-UHFFFAOYSA-N	502.014	3.147	0	40	KGAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1	66113142	HATHBYWHGSOPIJ-BGYRXZFFSA-N	547.674	3.371	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(C2=C[C@](C)(c3ccc(S(=O)(=O)N(C)C)cc3)Nc3nc(C(F)(F)F)nn32)cc1	97982702	MIBBNZVXMMVPOT-JOCHJYFZSA-N	570.619	3.028	0	40	KGAB	
COC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)sc2c1CCC2	103072853	YCVSSDALLOPUBX-UHFFFAOYSA-N	542.683	3.186	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC	205808941	SZERBJADFBHDBE-GZTJUZNOSA-N	588.420	3.291	0	40	KGAB	
COCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	215977848	VSOIVGNIOOHAFS-UHFFFAOYSA-N	538.464	3.006	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222422479	YVKNPSVEFIRPNH-OAQYLSRUSA-N	599.706	3.388	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1	222782149	RPLVDTCSMGHQOI-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	223075321	DPVXMDZVNCDFCV-IBGZPJMESA-N	503.665	3.356	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223439209	VBUZNMZSZMYMLU-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223700228	CCLKZAOHJMHFBG-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223958676	ALRRSSWTCASMFQ-HSZRJFAPSA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223969340	PQWPVPHBQCAYFF-KRWDZBQOSA-N	550.475	3.317	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223972671	YQRZHGUGXWETNW-HSZRJFAPSA-N	525.618	3.463	0	40	KGAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224073873	KVYDKBBBFBSPQV-SFHVURJKSA-N	524.481	3.119	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224116829	PCPZPSAZZVPIQH-OAQYLSRUSA-N	524.481	3.467	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224543183	AGCLHFGXAHZJCH-HSZRJFAPSA-N	506.644	3.018	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	224685904	BMTMVXXRNXWFJZ-KRWDZBQOSA-N	570.506	3.174	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC)S(C)(=O)=O	260855945	GWEHVMXXTAOPPH-OAHLLOKOSA-N	500.448	3.485	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)C2)cc1Cl	408618924	GPZJEYBJJJGFRU-OAHLLOKOSA-N	539.006	3.351	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408833159	ZKNKYFQIJIGOCI-ARLGEPFESA-N	554.580	3.363	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(O)c(OC)c4)c(=O)n32)cc1OCC	408936156	ONMCBDVYWYNOOA-PBDXZUMESA-N	589.464	3.292	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1OCC(=O)OC	409142805	CJPNFPWGXPTPPF-HZHRSRAPSA-N	555.609	3.149	0	40	KGAB	
CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OC	409229071	JIAHGHOVFGVESC-YBFXNURJSA-N	515.950	3.384	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)c(C)c3)C2)cc1OCCCn1ccnc1	585281536	KZAROBNJJQKWOM-PMERELPUSA-N	536.673	3.452	0	40	KGAB	
CC(C)N1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cn3cnc4ccccc4c3=O)CCO2)C1=O	643555774	BPSWDETXFSCPFJ-PMERELPUSA-N	532.641	3.037	0	40	KGAB	
CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3nc(C)n(-c4ccccc4)n3)CCO2)C1=O	643557808	WRNRYMNOJBCYMJ-LJAQVGFWSA-N	517.630	3.441	0	40	KGAB	
O=C(NCCN1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1)[C@H]1CCCN1S(=O)(=O)c1ccccc1	643561512	QAJNZFJBKZERKL-MUUNZHRXSA-N	596.794	3.350	0	40	KGAB	
COc1cccc(OCCNC(=O)[C@@H]2CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc3ccccc3C(=O)N2)c1	643578066	BMVMXBPKGILLPT-UIUQJESISA-N	610.752	3.175	0	40	KGAB	
NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N(C(=O)OCc1ccccc1)[C@@H](CCc1ccccc1)C(=O)O	1570003160	HPRNSDPSQCZMQI-SDHOMARFSA-N	539.629	3.284	0	40	KGAB	
CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)N(C)c5ccccc54)c(=O)n32)cc1	1466763	JSKMISGCICPJJO-MOBKVPTQSA-N	519.648	3.255	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2)cc1	3343233	LZQVRPUSUMRRKR-OAHLLOKOSA-N	582.056	3.371	0	40	KGAB	
COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1	6190806	QTZXCUFUUMCVSN-NRFANRHFSA-N	513.595	3.237	0	40	KGAB	
CCN1CCN(c2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccccc23)CC1	9830033	RUPDSPXJIRUOSS-UHFFFAOYSA-N	501.410	3.015	0	40	KGAB	
CCN(CC(=O)NCc1cccs1)C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	12977712	MCLNTXLRWBAAMK-UHFFFAOYSA-N	517.595	3.333	0	40	KGAB	
Cc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc32)cc1	17434272	RGJLMHTYOPQRMF-UHFFFAOYSA-N	553.663	3.281	0	40	KGAB	
CSc1nc(NCCOCCO)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4	20461573	KVKLGWHGTDUGES-UHFFFAOYSA-N	505.666	3.070	0	40	KGAB	
C[C@@H](NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	22367965	HWLNBNSJQQNVQA-LJQANCHMSA-N	516.641	3.313	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	60028637	VQKIPOVXNRFDCT-UHFFFAOYSA-N	530.628	3.318	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC	97980223	SZMIEQSMNVCOJY-RGVLZGJSSA-N	532.571	3.205	0	40	KGAB	
CN(C)S(=O)(=O)c1cc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)ccc1Cl	103012074	HRZIGXYXZYLCEE-MRXNPFEDSA-N	539.985	3.401	0	40	KGAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O	216124461	UQSJMUBVIZZSMI-JOCHJYFZSA-N	531.660	3.386	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222867062	GXEGOHPIIOKFAB-QGZVFWFLSA-N	529.581	3.424	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223816646	UNDBKKOLWCDVIV-NRFANRHFSA-N	503.596	3.084	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224165309	DPBPSESCCCIRRG-JOCHJYFZSA-N	517.648	3.213	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1	224379658	WNQVVFBCFFQZRR-MHZLTWQESA-N	585.704	3.013	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224436486	BNVXVSYRFOSQPM-SFHVURJKSA-N	601.507	3.255	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225637127	HCPOBBDNBCYDHJ-RUZDIDTESA-N	561.079	3.478	0	40	KGAB	
CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)ccc21	225731486	HUJQYMSSXNEZDT-UHFFFAOYSA-N	525.674	3.457	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	260819843	XUANAFKRPLZRBP-LJQANCHMSA-N	547.649	3.229	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261028022	WTHNLXHYPDZEOJ-AVRDEDQJSA-N	537.654	3.331	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261034532	XVNBIFGXHZUPFC-RDPSFJRHSA-N	518.680	3.030	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)cc1	408669742	ODLNMVSBIQODTA-UHFFFAOYSA-N	511.394	3.370	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OC)c(I)c4)c(=O)n32)cc1OCC	408933064	HDYQZKFBQDSYAZ-HIFDDZRDSA-N	620.465	3.429	0	40	KGAB	
CC[C@H](C)Oc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC	409129764	UTELVZPFCFKXFQ-HNEYUBDGSA-N	560.410	3.372	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O	1374698	XOGXGBWVXCPHQI-HSZRJFAPSA-N	508.554	3.379	0	40	KGAB	
COc1ccc(C2(CNC(=O)c3ccc(O[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(OC)c3)CCCC2)cc1OC	8400349	VTKCBULVLGVOEO-RNPUFIIPSA-N	715.749	3.416	0	40	KGAB	
CCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)C1C(C(=O)OC)=CC2(Br)[C@@H]2C(=O)N(c3ccccc3OCC)C(=O)[C@H]12	8403135	SPYWZTMYLFFYMB-BXHQVFPPSA-N	623.456	3.272	0	40	KGAB	biogenic
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1ccc(OC)cc1)N1N=Cc3ccccc3[C@H]21	8768781	AANUQHGLJCTRSU-CXSMSNRLSA-N	509.518	3.243	0	40	KGAB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1	8918136	VGSQRHOCQKEIMD-GOTSBHOMSA-N	509.603	3.303	0	40	KGAB	biogenic
CCCCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	12823701	DCGIPAXNRVNMGS-UHFFFAOYSA-N	507.016	3.404	0	40	KGAB	
O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)n1)c1ccc(F)cc1	13562128	MXMLVBLHBLORHS-UHFFFAOYSA-N	503.513	3.219	0	40	KGAB	
CC(=O)N[C@H](Cc1cccc(C)c1)C(=O)NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	13565556	XFOTYOIIFCITJC-JOCHJYFZSA-N	511.566	3.031	0	40	KGAB	
Cc1cc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2cc1C	19940837	MXEWEBIIURBZMK-IGKIAQTJSA-N	513.646	3.218	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3OC)CC2)cc1	22247743	YEJMTOVHGBKFQG-RUZDIDTESA-N	523.655	3.332	0	40	KGAB	
CCc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1	59651722	GXPCNGGZEULTPQ-UHFFFAOYSA-N	543.667	3.104	0	40	KGAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	60043188	PHHBWYYIOSOHKW-CYBMUJFWSA-N	544.442	3.377	0	40	KGAB	
O=C(CSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)s1)c1ccccc1	97993274	ZMNNHJNUUFVCLP-UHFFFAOYSA-N	539.060	3.440	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)cc1OC	100277416	CVSKXJUIHKLTOC-NGQVCNFZSA-N	632.649	3.337	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1OC	100335843	NHMNNCDXMITZRX-RCRUUEGKSA-N	587.633	3.243	0	40	KGAB	
COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3c(C)nn(-c4ccccc4)c3Cl)c(=O)n12	105544021	UOKSJPPSPIZYBA-GSCFURKYSA-N	520.998	3.007	0	40	KGAB	
COc1ccc(Oc2coc3cc(O[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)ccc3c2=O)cc1	170621385	MRKBUKQVEVNIGL-HRZHTRQKSA-N	614.556	3.056	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222467060	UBKSKOKOUMRRMG-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222638353	OWWGEXLPHDVKKD-QFIPXVFZSA-N	535.638	3.433	0	40	KGAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc(OC)c1OC	222748829	MDAHPAXXCMVASL-UHFFFAOYSA-N	506.621	3.315	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)c1	222799019	LNCOFWPCFUOQTB-UHFFFAOYSA-N	503.602	3.030	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222896749	AHASWVHGVXCBFW-NRFANRHFSA-N	539.654	3.105	0	40	KGAB	
O=C(NCCN1CCOCC1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1	223505806	HNNLXXJRDBVLMM-MUUNZHRXSA-N	505.590	3.423	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224589761	DFZPBPRWJWWEFH-JOCHJYFZSA-N	507.628	3.324	0	40	KGAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224753274	LFZDMBYLKIDASA-RUZDIDTESA-N	551.665	3.346	0	40	KGAB	
CCN(CC)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N([C@H](C)C(=O)O)C(=O)[C@@H]54)[C@H]23)cc1	245229106	NICFSLOKLZZXOT-ONLDLCITSA-N	527.668	3.229	0	40	KGAB	
COc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260713692	DVIJUZNSEJLFQT-OAQYLSRUSA-N	503.665	3.492	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260892297	DAHYJVQFNHOBEJ-RTWAWAEBSA-N	531.675	3.336	0	40	KGAB	
Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)c1	408660750	VFJKGHHOAJZPTM-CQSZACIVSA-N	508.756	3.086	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc4c(c3)OCO4)S(=O)(=O)CC)cc2)cc1	408706213	XLRQFXUMTXZCBE-UHFFFAOYSA-N	561.638	3.410	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC	409096010	CECODPFMODIZRL-ZMIGGIFCSA-N	521.639	3.129	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)ccc1OCC(=O)N1CCOCC1	409197554	IPDQEKQRNHYOSD-HAHDFKILSA-N	539.610	3.306	0	40	KGAB	
Cc1cccc(C(=O)N2CCCCC3(CCN(Cc4ccncc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)c1C	643578967	NBCGRLOLWCSNQM-RRPNLBNLSA-N	523.674	3.262	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)N2CCN(C)CC2)NC(=O)c2ccccc2OCCCCCCN(C)C(=O)[C@H](Cc2ccccc2)NC1=O	1615160331	OKTGRNAHWCGFPZ-ZDCRTTOTSA-N	704.913	3.009	0	40	KGAB	
O=C1CC[C@@H](C(=O)NC2CCCC2)NC(=O)c2ccccc2OCCCCCCNC(=O)[C@H](Cc2ccc(O)cc2)N1	1615161919	YEMIPGFFHQJAEL-SVBPBHIXSA-N	578.710	3.126	0	40	KGAB	
COC(=O)c1c(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@@H](C)C2	1917129	XSGPRBYKWVLBIO-SPLOXXLWSA-N	512.584	3.462	0	40	KGAB	
COc1ccccc1NC(=O)Cc1noc(COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)n1	3422549	QOEQAYLEWOMUQR-UHFFFAOYSA-N	548.577	3.368	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1	6601464	IJHBEGRGQKYZBT-XXBNENTESA-N	537.642	3.215	0	40	KGAB	
Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)c1C	8830343	RCNCYXSNBIHEOC-UHFFFAOYSA-N	547.684	3.159	0	40	KGAB	
O=C(COC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2ccccc12)NCCN1C(=O)CSC1=O	13128378	CGXUFFGUPPTOCQ-UHFFFAOYSA-N	515.494	3.472	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccc(C)cc2)cc1OC	13646522	PARWGWYENPQSFA-UHFFFAOYSA-N	503.665	3.446	0	40	KGAB	
Cc1c(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)oc2ccccc12	32666517	CRMCDZKRQHJZLX-UHFFFAOYSA-N	504.543	3.068	0	40	KGAB	
COc1ccc([C@@H](CNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)N2CCCCC2)cc1	32969129	JZVTWMUOTYRICJ-JOCHJYFZSA-N	524.481	3.470	0	40	KGAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N(Cc3ccco3)C[C@@H]3CCCO3)cc2c1	57608125	PRRUECCULWVRBV-FBLLAGFSSA-N	504.591	3.366	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CC=C(c2ccc(F)cc2)CC1	57608864	NXDBFEUTIIIXHG-VWLOTQADSA-N	520.565	3.196	0	40	KGAB	
O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)Nc1ccc(Cl)cc1F	72332038	UNUYBEHJDKACQK-UHFFFAOYSA-N	512.925	3.399	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3CCOCC3)n2CCc2ccccc2)c1	103069902	UGBYJYXYZPTHSK-UHFFFAOYSA-N	543.715	3.169	0	40	KGAB	
C/C=C(\C)C(=O)O[C@@H]1C(C)=C2[C@H]3OC(=O)[C@@](C)(O)[C@]3(O)[C@@H](OC(=O)CCC)C[C@@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCCC	105420203	LXWLOFYIORKNSA-IRRUUHFLSA-N	622.708	3.148	0	40	KGAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N2CCCN(Cn3c(=O)n(CN4CCCN(S(=O)(=O)c5ccc(C)cc5)CC4)c4ccccc43)CC2)cc1	150449790	KSJDSRABKXQTLG-UHFFFAOYSA-N	666.870	3.128	0	40	KGAB	
COC(=O)CN1C(=O)S/C(=C/c2cc(I)cc(I)c2OC)C1=O	205763387	ZARDCDFIBGPXED-ONNFQVAWSA-N	559.119	3.114	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222470468	XVNBIFGXHZUPFC-GBXCKJPGSA-N	518.680	3.030	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222990669	JPYHGAHIPAUVTM-OAQYLSRUSA-N	531.675	3.338	0	40	KGAB	
COc1ccc(S(=O)(=O)NCc2nc(-c3cccc(Cl)c3)no2)cc1I	223588659	KYKXJACTMIBFSJ-UHFFFAOYSA-N	505.721	3.482	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	224397638	CYJLGEVWQRYMLB-RUZDIDTESA-N	577.769	3.031	0	40	KGAB	
Cc1cc(Cl)ccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1	224436956	AHXCAUYRHIPMNK-UHFFFAOYSA-N	608.138	3.060	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224988768	DPHMGXFLKBTRPF-KRWDZBQOSA-N	540.480	3.167	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	225034476	MMVPKCKANVOFTP-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
CCN(CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(C)cc1	226048082	BIPMCKZKWOAZIY-VWLOTQADSA-N	507.612	3.116	0	40	KGAB	
O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1	226089152	TWMOBMCSDUETNC-RUZDIDTESA-N	555.722	3.384	0	40	KGAB	
COc1cc(OC)c(S(=O)(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N3CCN(C)CC3)C2)cc1Cl	257258856	KVUHYCIYHAIOII-MHZLTWQESA-N	566.120	3.371	0	40	KGAB	
COc1cccc(N(CCCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260777136	YPPZZRSUINXHSA-OAQYLSRUSA-N	503.665	3.492	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	261042852	YVGDLDOAZSMBQJ-AVRDEDQJSA-N	524.634	3.300	0	40	KGAB	
Cc1c(NC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c(=O)n(-c2ccccc2)n1C	408671283	KICXTLCAPLAXOF-NBAFEDJBSA-N	518.573	3.315	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1	408700558	HVTNDVCQZXNOHZ-SFHVURJKSA-N	501.605	3.031	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OC)c(C)c4)c(=O)n32)cc1OCC	408932522	CXIVTFZKAJXLMU-XKKBFUJGSA-N	508.596	3.133	0	40	KGAB	
CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n21	409012976	JMDJFDTVBAOBLD-QXHVWWCLSA-N	580.659	3.009	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2)cc1	409029094	VUNLUOYOUDYBEO-UHFFFAOYSA-N	537.638	3.354	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(N5CCOCC5)o4)c(=O)n32)cc1	409031677	KBCWRDZXBDZFFQ-UQTDQPHJSA-N	537.638	3.015	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(I)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034100	NDEUKDPKYYFWOT-RLFCKUQXSA-N	692.528	3.362	0	40	KGAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(O)c(I)c3)c2=O)=N1	409038804	PNKWFKXMMLVDQX-SQWSFHKJSA-N	546.386	3.109	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)N5CCOCC5)c(OC)c4)c(=O)n32)c(OC)c1	409174575	UUSUSRXERIKUAZ-SLZKQOKCSA-N	684.771	3.137	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4OC)CC3)C2)cc1Cl	409390081	JBGWILLPJKKEGF-SFHVURJKSA-N	508.040	3.107	0	40	KGAB	
Cc1cccc2c1N(C(=O)COc1ccccc1)CCCN(C(C)C)CCN(C(=O)CN1CCC(C(N)=O)CC1)C2	643565220	VECFKQPQILRUEX-UHFFFAOYSA-N	563.743	3.047	0	40	KGAB	
COc1cc(C)ccc1OCCNC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc2ccccc2C(=O)N1	643578446	VZTVSRUEQIOWLH-STXQHDJLSA-N	624.779	3.484	0	40	KGAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCn1ccnc1	2037942944	QUGXIOZZJINDCH-UIOOFZCWSA-N	502.011	3.309	0	40	KGAB	
O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1Cc1ccc(CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)cc1	2630991	RETVSAMVIOVYIY-LOYHVIPDSA-N	538.560	3.146	0	40	KGAB	
CCOc1ccccc1NC(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC	6147973	GKGIYJJKFSFDER-UHFFFAOYSA-N	504.634	3.207	0	40	KGAB	
COc1cc2c(cc1OC)[C@@H]1[C@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)c3ccccc3C(=O)N1CC2	12139779	LTJXKBRUNYMYIV-CLJLJLNGSA-N	515.566	3.118	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1OC	12477192	FZJKNJXKZVOCNH-NRFANRHFSA-N	525.631	3.453	0	40	KGAB	
CN(CC(=O)Nc1ccccc1Br)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1	12538213	WLPBAQMWDSCCEB-UHFFFAOYSA-N	523.453	3.010	0	40	KGAB	
CC(C)CN(C(=O)COC(=O)CCCc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12927653	INOHUCSZPLWIDP-UHFFFAOYSA-N	531.613	3.204	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCN(c4cccc(C)c4C)CC3)cc2c1	19973316	MWDCSGHTZUSPAA-SANMLTNESA-N	517.634	3.088	0	40	KGAB	
COc1cc(C(=O)NCc2ccc3c(c2)OCO3)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC	22254623	BTOLVNAISGTORE-UHFFFAOYSA-N	516.547	3.468	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC	59853207	HVDQTOLYCFINBU-UHFFFAOYSA-N	539.676	3.208	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	97966450	LAIVPPKUOZFELO-KEQCBNTKSA-N	566.632	3.140	0	40	KGAB	
COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1OC	98043290	YWIVAGQIHCYHQM-UHFFFAOYSA-N	606.657	3.211	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCN([C@@H](c3ccc(OC)c(OC)c3)c3nnnn3C3CCCCC3)CC2)cc1	100415548	SSOHIMCGTAHZFV-SANMLTNESA-N	556.689	3.300	0	40	KGAB	
CC(=O)N[C@@H]1[C@H](Sc2nnc(COc3ccc(C)cc3)n2C2CCCC2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	101575266	DAXZWJMEKUNRCD-ZZMHRXRUSA-N	618.709	3.029	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OC	205779655	CLDGMZUZQTVSTK-OVCLIPMQSA-N	563.366	3.230	0	40	KGAB	
C[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222813526	ANSNPHZQZFLCHE-DVECYGJZSA-N	548.105	3.426	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223166779	VZBDOJXAIXLLLM-IBGZPJMESA-N	530.872	3.422	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223850171	IYICXJRDJZOFAP-OAHLLOKOSA-N	546.473	3.330	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224266972	ZLJYLPWOBKZRMT-VWLOTQADSA-N	514.692	3.474	0	40	KGAB	
COCCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1	224700227	LFBURDLNIPRCLB-UHFFFAOYSA-N	509.997	3.011	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224825964	CBTJKCDNESEQTF-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
COc1cccc(N(CCCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)S(C)(=O)=O)c1	225328151	HSOXRINQMDRQBE-UHFFFAOYSA-N	539.676	3.063	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225457327	KDMOYGGKGMKBJT-HNNXBMFYSA-N	575.323	3.449	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225707166	OHDOAIQYIMDONK-GOSISDBHSA-N	571.513	3.391	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260799295	PTFYEURLSZOBSD-LJQANCHMSA-N	519.639	3.467	0	40	KGAB	
O=C(NCCN1CCOCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1	408580092	QACUWLHEQABAES-MRXNPFEDSA-N	505.402	3.047	0	40	KGAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(I)c1OCc1cccc(C)c1	408589693	FNUWSHZXLMIIGE-LZYBPNLTSA-N	522.295	3.165	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	408593842	OODXVNTZWPYBMX-UHFFFAOYSA-N	518.519	3.448	0	40	KGAB	
NC(=O)C1CCN(C(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1	409025672	XYTNQILBDRSMDB-UHFFFAOYSA-N	503.930	3.278	0	40	KGAB	
Cn1c(O)c(C(c2cc(Br)c(O)c(Br)c2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	409075417	YLNJUMYEPNCZLH-UHFFFAOYSA-N	606.318	3.042	0	40	KGAB	
CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)cn(CC(=O)N3CCCC[C@H]3C)c12	409136829	ZTOZQIMSJRROOC-IQJJTXKVSA-N	538.670	3.500	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c2=O)=N1	409155716	MFHFVNVSYKEJOP-YOWYGEOISA-N	649.766	3.223	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	409177325	DOJUSCYGDRGTAS-UHFFFAOYSA-N	541.601	3.150	0	40	KGAB	
COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccc(OC)c(OC)c3)cc2)cc1	409195396	IHMXONYYDIARMH-UHFFFAOYSA-N	528.583	3.029	0	40	KGAB	
O=C(c1cccc2cc[nH]c12)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643580708	OABACCFIPDGJRI-IZZNHLLZSA-N	534.657	3.127	0	40	KGAB	
COc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	797684	SGIMXSCZTWIKEV-UHFFFAOYSA-N	525.627	3.257	0	40	KGAB	
CC(C)OCCCNCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CNCCCOC(C)C)cc2)cc1	4783078	MMEYZHIPSMNYDE-UHFFFAOYSA-N	562.733	3.206	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)S(=O)(=O)c1ccc2c(c1)OCCO2)OCCO3	6445856	TXEDBMPNLUQHMM-UHFFFAOYSA-N	510.524	3.055	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H](c2ccc(O)cc2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1	6973615	KIAFITOIKANKCZ-HSZRJFAPSA-N	549.584	3.382	0	40	KGAB	
COc1cc([C@@H](Nc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)C(=O)NC(C)(C)C)cc(OC)c1OC	12714587	SUYJMRMZEFWSJY-WMZHIEFXSA-N	535.663	3.238	0	40	KGAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)C(=O)N1CCc2ccccc21	13096029	JKBFMKXDZMMBGZ-CQSZACIVSA-N	513.399	3.149	0	40	KGAB	
CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(I)cc2)CC1	14276838	VWQPPQGDHKCPGD-UHFFFAOYSA-N	508.385	3.087	0	40	KGAB	
Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1C	19826591	XQEZJRABILWPSA-LVXARBLLSA-N	517.609	3.361	0	40	KGAB	
COc1ccc(CNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	20011381	NCBCKFOQFWCUPO-UHFFFAOYSA-N	506.621	3.361	0	40	KGAB	
Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc4c(nc3=O)NOCC4)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1	43771781	RSFWOLICWVOUAF-YTFSRNRJSA-N	505.527	3.130	0	40	KGAB	
O=C1[C@H]2[C@@H](c3ccco3)N3[C@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@H](c4ccco4)N3[C@@H]2C(=O)N1c1ccccc1	100391873	XRSDKYOLHVCHLM-FVXAFIASSA-N	534.528	3.318	0	40	KGAB	
COc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)cc1S(=O)(=O)N1CCOCC1	103027139	BQYVGCMOXORIRY-UHFFFAOYSA-N	580.084	3.447	0	40	KGAB	
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	103113532	XOLBGIDPJNFFCS-UHFFFAOYSA-N	558.634	3.408	0	40	KGAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1	138706794	KRDRNCKKQZWYMB-HNNXBMFYSA-N	567.234	3.449	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222867776	YLDGFUYQSSFQOS-VWLOTQADSA-N	545.608	3.126	0	40	KGAB	
COCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222874805	LLDONJAFZSYQJK-OAQYLSRUSA-N	533.666	3.113	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222943451	JYEIMMSFLXYQJF-XMMPIXPASA-N	539.654	3.453	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223063498	SUAQLXHQHZZXTG-OAQYLSRUSA-N	503.665	3.412	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223122690	IXFRVAAELQMFFD-FQEVSTJZSA-N	501.649	3.297	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223963730	ZEWOLTTWBFDYRH-KRWDZBQOSA-N	557.486	3.145	0	40	KGAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224046524	BATSLCQTTNWESH-RUZDIDTESA-N	533.650	3.306	0	40	KGAB	
Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C(=O)NCc3cccnc3)s2)cc1	224559422	QGBIXCQAWUGQNM-UHFFFAOYSA-N	508.585	3.225	0	40	KGAB	
COc1ccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)n2)cc1	225033598	NANJCXWJEODBJR-UHFFFAOYSA-N	520.980	3.323	0	40	KGAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O	225092375	PTEIPCOWYMBYPJ-INIZCTEOSA-N	515.604	3.323	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225417884	NPPSLHZQDLRISJ-DEOSSOPVSA-N	503.665	3.430	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N(C)Cc1nc(-c2cccc(Cl)c2)no1	225654733	WNEMHOHLQSDGFN-UHFFFAOYSA-N	535.022	3.011	0	40	KGAB	
CCN(CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1)S(=O)(=O)c1ccc(OC)c(Cl)c1	226071137	RKQQZZLWVITBBO-UHFFFAOYSA-N	510.041	3.053	0	40	KGAB	
COc1cccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260777296	ZATKIWPMBWXHBJ-OAQYLSRUSA-N	503.665	3.492	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)cc1	260894582	RTZZYTKPBCVICR-GOSISDBHSA-N	524.481	3.320	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)C2)cc1Cl	408618923	GPZJEYBJJJGFRU-HNNXBMFYSA-N	539.006	3.351	0	40	KGAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cccc(I)c3)c2=O)=N1	409031803	BJMNTSRMYAALEB-LVSKKATPSA-N	530.387	3.403	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Cc2ccccc2)cc1C	409388133	KKUFEUOZDAGZSB-UHFFFAOYSA-N	551.665	3.268	0	40	KGAB	
COCC(=O)N1CCN(Cc2cccc(OCCCn3cc(C)cn3)c2)C[C@@](O)(COc2ccc(F)c(F)c2)C1	585274977	SMMYMOGEPACWJP-LJAQVGFWSA-N	558.626	3.040	0	40	KGAB	
CC(=O)N1CCN(Cc2ccc(OCCn3cc(Cl)cn3)cc2)C[C@](O)(COc2ccc(C)cc2)C1	585281060	VVMADQGMTNTRQW-HHHXNRCGSA-N	513.038	3.398	0	40	KGAB	
COCc1ccccc1CNC(=O)[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)COc2ccccc2C(=O)N1	643584899	WUZWGUHQZHYOKA-RZDMPUFOSA-N	594.753	3.434	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccccc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643913410	WAVVUXHMYMGGGL-VMPREFPWSA-N	600.716	3.119	0	40	KGAB	
O=C(CN1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)NCCc1ccccc1	2037879241	HVVVNIZYCRWAFG-JBOQNHBVSA-N	572.750	3.026	0	40	KGAB	
O=C1N[C@H]2CCN(C(=O)C[C@H]3CCCCO3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037957027	SFZYOCSVFONSME-JVYGEBFASA-N	537.701	3.153	0	40	KGAB	
Cc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@H](C(=O)NC3CCCC3)c3cccnc3)[C@H]4C2=O)c1	1361160	OCFGDGFSLXAJPT-BPFKRQCSSA-N	501.583	3.328	0	40	KGAB	
CN1C(=O)N[C@H](c2ccc(O)cc2)C2=C1CN(c1ccc(N3CC4=C(C3=O)[C@@H](c3ccc(O)cc3)NC(=O)N4C)cc1)C2=O	1425496	CTBXRKCFBZGCOB-VSGBNLITSA-N	592.612	3.092	0	40	KGAB	
C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C1	3248996	BXXJYUILSUNPQW-SFHVURJKSA-N	523.611	3.176	0	40	KGAB	
COc1cc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc(OC)c1OC	6906373	OQXXBZKMCSDFPG-HSZRJFAPSA-N	597.650	3.026	0	40	KGAB	
CC[C@@H](c1nnnn1CCOC)N(CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	13064485	BNUWSHMJPMITTN-QHCPKHFHSA-N	504.591	3.128	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)cc1C	44849728	VWLQOIAOIRVAIE-QHCPKHFHSA-N	515.613	3.270	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(I)c3)c(=O)n2[C@@H]1c1ccccc1	100174475	OKDYSKAZGJQDQV-UBXANZILSA-N	560.413	3.412	0	40	KGAB	
COc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)ccc1O	100336278	VESDAKMFSPQFTN-WENCNXQZSA-N	601.616	3.147	0	40	KGAB	
Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Cl	102253910	FWAYTAWNAQCDQC-JOCHJYFZSA-N	551.997	3.145	0	40	KGAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)c1ccc2c(c1)OCCO2	103080008	PXZRDQLVBHUHRC-UHFFFAOYSA-N	540.569	3.148	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(C)cc2)cc1	104232670	RLTYYQNTDPGVSB-UHFFFAOYSA-N	573.693	3.249	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc4ccccc34)S(C)(=O)=O)cc2)n1	140099238	JCJHXVXDQAAJHF-UHFFFAOYSA-N	539.639	3.452	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C)oc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	150496851	VPFJKBXPAREIHK-VKXNFCCRSA-N	640.594	3.002	0	40	KGAB	
O=[S@@](Oc1ccccc1)[C@H]1N2CCNC2=C(S(=O)(=O)c2ccccc2)[C@@H](c2cccnc2)[C@@]1(O[S@@](=O)c1ccccc1)C1=NCCN1	150602748	NUYBYFCXANVATG-MTXXTZAESA-N	689.841	3.276	0	40	KGAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)Oc2ccccc21	216340730	UTVFLXRIFQPLLB-NRFANRHFSA-N	522.004	3.307	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223076178	ZOQNIKQPJKEFAZ-FQEVSTJZSA-N	510.454	3.077	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223455442	YPICPMPRNUTNRT-JOCHJYFZSA-N	532.707	3.258	0	40	KGAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223465695	MHYOBFGIXUBXPA-RUZDIDTESA-N	553.681	3.495	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	223805281	QWRXEKPXCFFUSK-NRFANRHFSA-N	543.686	3.398	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224305827	ZFGISGIBXKTTAE-OAQYLSRUSA-N	518.035	3.351	0	40	KGAB	
CN(c1cccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c1)S(=O)(=O)c1ccccc1	224338394	XIAWCGVTRDOXNA-UHFFFAOYSA-N	543.667	3.105	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224384118	BJPCUKMEEASJAK-UHFFFAOYSA-N	563.742	3.399	0	40	KGAB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	224393322	GJEZZIOGUAJVBJ-HSZRJFAPSA-N	558.122	3.254	0	40	KGAB	
C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224407976	IHWLFZWIGFWEJF-SFHVURJKSA-N	577.647	3.230	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225362381	DBVWHTYZPIBVKH-ZWKOTPCHSA-N	601.507	3.398	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C)cc3)S(C)(=O)=O)cc2)c1	408925223	LEEIGYIDNFOTCT-UHFFFAOYSA-N	533.628	3.218	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1cccc(C(=O)O)c1	409046404	KCCPSFGMLAVLQU-OVCLIPMQSA-N	508.268	3.147	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409174669	WUCCQXOABODVCO-UAYLKEQNSA-N	697.766	3.301	0	40	KGAB	
Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1	409183485	TVTHRHFWEMRDPG-UHFFFAOYSA-N	519.988	3.232	0	40	KGAB	
CCOc1c(I)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC	409203954	ZXMTVCUWPHWWKF-SXGWCWSVSA-N	539.301	3.369	0	40	KGAB	
CCOC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC	409237003	UKZRDLSCBKUOPB-VCHYOVAHSA-N	576.400	3.330	0	40	KGAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)c2C(N)=O)C1	4177806	TUPVTZXFUOJXOW-UHFFFAOYSA-N	542.639	3.439	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(Cc1ccc(OC)cc1)C(=O)c1snc(C(N)=O)c1N	6462257	GIPIQFYLFKFBGE-FQEVSTJZSA-N	513.620	3.423	0	40	KGAB	
COc1ccc(-n2nc(C(=O)N3CCOCC3)/c(=N/C(=O)c3nnn(-c4ccccc4)c3-c3ccccc3)s2)cc1	8770702	BIOZFIFQEASLFE-HYOGKJQXSA-N	567.631	3.404	0	40	KGAB	
COC(=O)[C@](NC(=O)c1ccc(F)cc1)(Nc1nc2ccc(S(C)(=O)=O)cc2s1)C(F)(F)F	9015914	BIWFZDYMHSPTLP-SFHVURJKSA-N	505.471	3.112	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4ccc(Cl)cc4)n3C)CC2)cc1	12539170	ONSMPXNGHYXUBC-UHFFFAOYSA-N	506.053	3.069	0	40	KGAB	
Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2O)cc1S(=O)(=O)N1CCCCC1	12563616	XUADQYBGYVRWTI-UHFFFAOYSA-N	521.661	3.302	0	40	KGAB	
Cn1c(=O)n(C)c2cc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccc(Cl)cc4)c4ccccc4O3)ccc21	26113811	ABTGNILEBJYYHA-JOCHJYFZSA-N	512.975	3.125	0	40	KGAB	
COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)N2CCOCC2)cc1	33026110	UCGRIDIKEJJGTC-RUZDIDTESA-N	513.591	3.438	0	40	KGAB	
COc1ccccc1N1CCN([C@@H](CNC(=O)c2cc(OC)c(OC)c(OC)c2)c2cccnc2)CC1	56896222	FUXHVGIUGFALGR-QHCPKHFHSA-N	506.603	3.409	0	40	KGAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1	59838554	AFXMVEZMBGCAOQ-FQEVSTJZSA-N	584.558	3.341	0	40	KGAB	
CCc1c2c(nc3ccc(OC(=O)N4CC[C@@H](N5CCCCC5)C[C@@H]4O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	67665094	DDBHYRUFETXXKP-HTYCRRIYSA-N	602.688	3.410	0	40	KGAB	in-vitro
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)o2)cc1	100277605	KYDBVDSPLYJLFF-GJZUVCINSA-N	548.600	3.217	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](c2ccc(C)o2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2)cc1	100324765	DGLWUPUCDYFQEI-QHCPKHFHSA-N	549.609	3.447	0	40	KGAB	
COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1	100341466	ADESJIDYEFRJHD-YWEHKCAJSA-N	595.649	3.044	0	40	KGAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)Oc2ccc(Cl)cc21	140351560	WWQOJDFRMCPSIL-NRFANRHFSA-N	539.994	3.446	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	197826131	YHIQNJDOKFPRHY-NDEPHWFRSA-N	658.755	3.329	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222520228	DNNBXYZPLSDLFY-SANMLTNESA-N	539.629	3.180	0	40	KGAB	
C[C@H](C(=O)NCc1ccncc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222890702	SOZWLABTOIAUJB-HXUWFJFHSA-N	538.645	3.328	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223001753	PFGVGPHWLHRRAK-OAHLLOKOSA-N	530.872	3.422	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223076328	YVWXMKQLSMVWSV-FQEVSTJZSA-N	510.454	3.077	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224107135	LVRORDDIYQYLFZ-NRFANRHFSA-N	531.675	3.194	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	224531756	QABCHSJVWDNIMI-NRFANRHFSA-N	510.056	3.367	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224697215	PLYRQOTZZBKYJD-NRFANRHFSA-N	520.051	3.454	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225393654	FMFXZOCQICWNSE-ZWKOTPCHSA-N	540.082	3.455	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	226002634	RHGKWVIQDWSBHR-QHCPKHFHSA-N	514.987	3.498	0	40	KGAB	
O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccc(Cl)c(F)c4)C[C@@H]13)O2	253399425	JGEWSRZZWNRUPK-SKPFHBQLSA-N	513.997	3.418	0	40	KGAB	
O=C(COc1ccc(Br)cc1/C=c1\sc2ncnn2c1=O)Nc1cccc(C(F)(F)F)c1	256055431	GWLHYWXDVPEEDK-APSNUPSMSA-N	525.306	3.498	0	40	KGAB	
CC(C)N1CCC(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)CC1	257340058	ZEHCUWONOFISAV-DHLKQENFSA-N	549.554	3.330	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1Cl	260749369	VAJXSIQCZWIVBN-RUZDIDTESA-N	558.056	3.470	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	260871492	BBAOKJWCEPRDRX-UXHICEINSA-N	517.648	3.212	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	260900785	DULKTFIHQWKBBW-ROUUACIJSA-N	510.056	3.447	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	260979558	NUPXYINPFJSFAQ-MOPGFXCFSA-N	509.072	3.285	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@H]1c1ccccc1	408858885	QQICGVCDFRMJHJ-WPNIOXTASA-N	516.417	3.220	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC	409034348	NIOXFHVIPARUGX-VFHYMGCCSA-N	550.633	3.139	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@H]1c1ccccc1OC	409152682	FZAQRVRBOHDDLZ-YMFQVDJJSA-N	500.523	3.408	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	627828	GKFBTRPTNSFNOI-LWUPDDLQSA-N	536.606	3.131	0	40	KGAB	
CCCCNC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(Br)c2)cc1	2645362	XAXLACSTHXOUNS-UHFFFAOYSA-N	520.427	3.047	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	6487519	VAFSANMHPPZMGH-SEXPAEGTSA-N	503.580	3.297	0	40	KGAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(OC)c(OC)c1	6860585	LKYQWTCQIRWKST-KOSHJBKYSA-N	567.668	3.087	0	40	KGAB	
CCOC(=O)[C@H]1CCCN(CC(=O)Nc2cc(S(=O)(=O)N(CC)c3ccccc3)ccc2OC)C1	25393627	SDPKUGCJSHWGCQ-IBGZPJMESA-N	503.621	3.124	0	40	KGAB	
COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4ccccc4N4CCN(c5ccccc5)C[C@@H]43)C2=O)cc1OC	70697489	OZPJELXQAXGZCQ-JOMNFKBKSA-N	540.620	3.263	0	40	KGAB	biogenic
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(CC(=O)O)C(=O)[C@@H]32)cc1	100879467	NKYWZBNCPIMXEQ-QQLPRYBDSA-N	502.639	3.383	0	40	KGAB	
C/C=C(\C)C(=O)O[C@H]1C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@@H](OC(=O)CCC)C[C@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCCC	101145483	LXWLOFYIORKNSA-LKTKAIRSSA-N	622.708	3.148	0	40	KGAB	
CN(CCS(=O)(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)S(=O)(=O)c1cccs1	102854201	LDEMOGQSIIDJBK-UHFFFAOYSA-N	555.694	3.384	0	40	KGAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)n2N)sc(C(C)=O)c1C	103104348	VXDOZYBMFZYEPM-UHFFFAOYSA-N	594.741	3.169	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222381239	VJETZHUPSWTFQA-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
C[C@H](C(=O)NCCCO)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222864778	UXZSINHJJILOMY-LJQANCHMSA-N	561.607	3.060	0	40	KGAB	
CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	223271955	HWPBLHPOUZDBHB-JOCHJYFZSA-N	509.650	3.053	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCCOc1cccc2ccccc12)c1ccc(I)cc1	223523052	QOXUQZSKTVRCKX-UHFFFAOYSA-N	524.380	3.406	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223599185	XSCHYCIEFPVJGB-JOCHJYFZSA-N	503.665	3.492	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223918868	XZWRKMYMJGOBCH-KRWDZBQOSA-N	557.486	3.145	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223956540	RTRZIMMBVAAMJQ-HNNXBMFYSA-N	533.453	3.299	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224531651	LLUYYVWKTNAZKY-QFIPXVFZSA-N	503.665	3.349	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	225187443	NMXGRVDGVVKADL-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1Cl	226061415	YMOCHFXLGMOMPK-UHFFFAOYSA-N	501.001	3.044	0	40	KGAB	
CO[C@@H]1OC[C@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	253487949	UJCYJPBHCOSNDQ-VZBBPENESA-N	692.670	3.271	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCN1CCOCC1)c1ccc(Cl)c(Cl)c1	408618256	DUSLESYHHRVPQL-UHFFFAOYSA-N	530.474	3.344	0	40	KGAB	
CCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1Br	409014837	LIIYJGJEQRSABR-WOJGMQOQSA-N	516.348	3.231	0	40	KGAB	
COC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC	409376036	SMRXXKOLYKMNEG-YBEGLDIGSA-N	527.393	3.058	0	40	KGAB	
CC(=O)N1CCC(N2CC(=O)N3CC[C@@H](CC(=O)NCc4ccccn4)[C@@H](/C=C\COc4ccccc4C2)C3)CC1	514287347	VOAHNAXYXBIHEY-MLDJVVDRSA-N	559.711	3.014	0	40	KGAB	
CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3C2=O)cc1	2154254	KRHAHSDHJPOYLG-UHFFFAOYSA-N	502.435	3.313	0	40	KGAB	
O=C(NCCCN1CCN(c2ccccc2F)CC1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1	4766502	XGKAFKDGGYKNCO-UHFFFAOYSA-N	529.616	3.014	0	40	KGAB	
CCc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccccc3OC)c(=O)c3ccccc32)cc1	8593307	OZQUAUHSNPPUCC-UHFFFAOYSA-N	528.609	3.470	0	40	KGAB	
Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2Cc2ccco2)cc1	9480262	LIVFRGOBCGPMHN-UHFFFAOYSA-N	513.601	3.185	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O[C@@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1	10041126	PNJRTKSBYGWWGA-RUZDIDTESA-N	514.987	3.210	0	40	KGAB	
O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCCC2)c(NC(=S)NCCN2CCOCC2)c1	12567015	LZKWBUGWJWTUCN-UHFFFAOYSA-N	524.112	3.360	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc(Cl)cc3)[C@@H](C)C(=O)NC3CCCC3)n2)cc1OC	12701513	SLPDLQMXWCUKQT-INIZCTEOSA-N	512.998	3.491	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1	12716449	PRHNDIIFUQLEKH-ZJSXRUAMSA-N	510.570	3.188	0	40	KGAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)s2)cc1	16942637	PQJQTPBBUAJNGN-UHFFFAOYSA-N	511.025	3.394	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1	19941178	GHJPBDHCGCXRON-QXPWRNTLSA-N	522.023	3.092	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)cc1	32721171	JMHDROCMRFMVPA-NRFANRHFSA-N	501.630	3.361	0	40	KGAB	
CCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)n1C	34690002	GDUQSCBTEOUKRW-ACCUITESSA-N	511.604	3.291	0	40	KGAB	
CCc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	59780976	KCUAHXPNWDHUBT-LJAQVGFWSA-N	553.707	3.312	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)cc1	100272846	UVSHBXBKIVPSIW-REWPJTCUSA-N	537.642	3.133	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(O)cc2)c1N	100284837	PMLUYHMACCMQEV-FXAWDEMLSA-N	563.558	3.232	0	40	KGAB	
CCOc1cc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc(OCC)c1OCC	100372343	ZCJKCUDVHWHXSV-UHFFFAOYSA-N	550.703	3.091	0	40	KGAB	
COc1ccc(CCNC(=O)CCCn2c(SCC(=O)NCc3ccco3)nc3cc4c(cc3c2=O)OCO4)cc1OC	102755673	RTUDHLYIECCLDT-UHFFFAOYSA-N	608.673	3.283	0	40	KGAB	
COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)N4CCN(S(=O)(=O)c5ccc6ccccc6c5)CC4)C3=O)ccc2c1	102994814	HLNVBHJPRINUTM-WJOKGBTCSA-N	586.670	3.302	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)Cc1ccccc1	109128043	KTSOVNMAQLBSRI-UHFFFAOYSA-N	551.665	3.268	0	40	KGAB	
CCOC(=O)NC(=O)c1cn(-c2ccc(CCOC(=O)CCCCCCCCC(=O)OCCc3ccc(-n4cc(C(=O)NC(=O)OCC)c(=O)[nH]c4=O)cc3)cc2)c(=O)[nH]c1=O	150434002	YCJQLPWDBYQGEK-UHFFFAOYSA-N	860.874	3.130	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222613366	WISFMORVIRGNPP-HXUWFJFHSA-N	527.618	3.334	0	40	KGAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCNc1ccnc2cc(Cl)ccc12	222893083	FGPZRBNCAFGDQD-UHFFFAOYSA-N	503.024	3.070	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223046460	NERYJIXTOPUDQU-QZTJIDSGSA-N	540.082	3.455	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223593569	JMOAVLOOUANAQF-JOCHJYFZSA-N	517.648	3.295	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223970914	JWQPJUQHDCIYPX-NRFANRHFSA-N	539.654	3.453	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224005700	QSGLJMQZROLVHD-QFIPXVFZSA-N	507.628	3.324	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224040275	QBACBPFVQBVGRI-KRWDZBQOSA-N	527.062	3.424	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224376342	RXLXVZSOUFELFE-FQEVSTJZSA-N	501.983	3.328	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	224389909	AIRQIUCXHXDFOF-MUUNZHRXSA-N	599.731	3.154	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224585264	UDMQUKUBMSARJU-QHCPKHFHSA-N	531.675	3.336	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225091790	UCDMTNHHPRZDRO-JOCHJYFZSA-N	517.648	3.295	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225532362	BMWGSGQFAKOEBG-VWLOTQADSA-N	511.619	3.286	0	40	KGAB	
CNc1nc(-c2ccc(OC)c(NC(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3C)c2)cs1	226053687	VKUJZRRCVCDONB-UHFFFAOYSA-N	532.644	3.207	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260747799	OWUGAEPEFNSLCO-QGZVFWFLSA-N	508.040	3.251	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260779431	KHCFTZGTNRBRAY-HXUWFJFHSA-N	501.649	3.246	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260865562	CJTONGZLTMYKHF-RUZDIDTESA-N	533.691	3.440	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)(C)C)c1	261034495	XTICNJSYQGCJIQ-LJQANCHMSA-N	506.644	3.079	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)cc1	888749	NNZQTRCWQVOCRV-QDPGVEIFSA-N	588.621	3.091	0	40	KGAB	
Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12	2110695	IBWNNXVKFROASK-YKGWIAGDSA-N	518.610	3.341	0	40	KGAB	biogenic
CCOC(=O)[C@](NC(=O)CC(C)C)(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(F)(F)F	4047814	GWPKZONJLJLQMW-SANMLTNESA-N	584.567	3.280	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)cc1OC	6074620	OQZCJFFLIPCOJI-HSZRJFAPSA-N	510.595	3.378	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cnc2ccccc2c1	6177128	RXOFUOJYCNTHAP-HFOAXFSUSA-N	550.637	3.131	0	40	KGAB	
COc1cc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc(OC)c1OC	6906422	STYHDZPOCZAIRU-HSZRJFAPSA-N	567.668	3.293	0	40	KGAB	
COc1ccc(C(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCC3)N(Cc3cccs3)C(=O)[C@H]24)c(O)c1	12645656	DBUURISSFWGRAN-NIKVCUOGSA-N	508.596	3.055	0	40	KGAB	
CCc1cc2c(=O)n(CCCOC)c(SCC(=O)Nc3oc(C)c4c(C)n[nH]c(=O)c34)nc2s1	13022158	ZGBPSBQOLLLHCS-UHFFFAOYSA-N	503.606	3.234	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc(=O)[nH]c3ccccc23)ccc1N1CCOCC1	17527590	AFXNAWKWJGHDFJ-UHFFFAOYSA-N	534.594	3.426	0	40	KGAB	
CC[C@@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3ccc(OC)cc3)C(=O)N12	20642857	CUGSFESPAJIWKG-VGOFRKELSA-N	521.643	3.398	0	40	KGAB	
CCCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(OCC)cc3)c2=O)cc1	35377800	WQOPEDUQKITDHX-UHFFFAOYSA-N	514.582	3.259	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4cc(C)on4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NCc2ccccc2)cc1	100431676	YWYSKVPJMJYVBI-DDJSPDRSSA-N	556.619	3.030	0	40	KGAB	
CCOC(=O)C1=C(N)OC(c2ccccc2)=C(C(=O)OCCOC)[C@@]12C(=O)Nc1ccc(Br)cc12	101670933	TTZNTDICTHWOAA-RUZDIDTESA-N	543.370	3.004	0	40	KGAB	
CCN(C(=O)COC(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	103134062	MKNAXQNLKCBNRY-LJQANCHMSA-N	536.075	3.409	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccccc4F)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	103692540	ADONGWNEJQZVEA-MZCDCCSRSA-N	586.521	3.061	0	40	KGAB	
CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)CC1	113620009	OLQSUNPQWJJFOR-UHFFFAOYSA-N	535.475	3.251	0	40	KGAB	
CC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)/C=C/C(=O)OCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)C1	138547031	PFUCFTQFWULNLR-LBBSDZKDSA-N	502.652	3.483	0	40	KGAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	222662096	FAADQEUHTHGNNR-JIPXPUAJSA-N	551.665	3.295	0	40	KGAB	
O=C(NCCCO)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223369488	TZGPUTLDVQBYLK-GDLZYMKVSA-N	616.136	3.008	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223481139	XBBPAWLEEADWPS-VWLOTQADSA-N	569.655	3.139	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223483621	LXMFJFYRCLTNRD-NRFANRHFSA-N	503.665	3.412	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223484369	UKQKAAQLZYNRMY-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224181593	DUDFWXRRIONJHH-XMMPIXPASA-N	543.686	3.398	0	40	KGAB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O	224409866	GUXKLJPGVKXROQ-VWLOTQADSA-N	551.731	3.218	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)c1	225939617	LSOOILRBIRUDSS-UHFFFAOYSA-N	529.684	3.392	0	40	KGAB	
O=C(NCCSc1ccc(Cl)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	229978869	WXVFJMVIWWGKRJ-XMMPIXPASA-N	580.153	3.312	0	40	KGAB	
Cc1cc(Nc2cc(C[C@H]3CCCN(C(=O)Cn4c(CN5CCOCC5)nc5ccccc54)C3)nc(C)n2)[nH]n1	257242826	IEIQCBKQRCCIRW-JOCHJYFZSA-N	543.676	3.223	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260744087	NOVKWONAYQDRHD-HXUWFJFHSA-N	519.664	3.192	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	261049432	ZUTRGNVTTHMZKO-DFBJGRDBSA-N	531.675	3.386	0	40	KGAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc(C(=O)OC)c1	408581667	AAOIFCLRINEXJL-UHFFFAOYSA-N	512.540	3.387	0	40	KGAB	
COCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1	408694095	BHKBAPHWWKJJIJ-UHFFFAOYSA-N	508.040	3.287	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408907015	KZDPHSHCVMZCRL-JDCXBEBJSA-N	508.596	3.214	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccccc3)C2)ccc1OCCCn1cc(C)cn1	585278982	BIDYCTUVBCKONN-LJAQVGFWSA-N	522.646	3.143	0	40	KGAB	
COc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(S(=O)(=O)c4ccc(F)cc4)C[C@@H]2CO3)c1	1772594752	RUCAPVTULRGYDK-OAQYLSRUSA-N	511.575	3.207	0	40	KGAB	
COCCN(C(=O)CN1C(=O)c2ccccc2C1=O)[C@]1(C(=O)Nc2ccc(F)cc2)CCc2ccccc2C1	3268243	JTFDQSGWKIBEOC-SSEXGKCCSA-N	529.568	3.463	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(CCCO)C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1	6601515	UDLGWWAXFGORAS-HSZRJFAPSA-N	529.041	3.259	0	40	KGAB	
Nn1cc(-c2ccccc2)nc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	8671587	MCKJAIWOTXICGW-UHFFFAOYSA-N	507.641	3.042	0	40	KGAB	aggregator
Cc1cc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2cc1C	19940820	FRKULPBCDHSHSJ-HFZDXXHNSA-N	517.609	3.361	0	40	KGAB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)cc1Cl	19951833	KVGKKRFCSZOVFB-AFUMVMLFSA-N	501.948	3.392	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(c2cccc(C)c2C)CC1	19973208	LWVNXKBGMGDPHY-SANMLTNESA-N	501.635	3.306	0	40	KGAB	
COc1ccc(CCN(Cc2cc3cc(C)ccc3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1OC	20081537	DBYWAPWYIJLTNH-QHCPKHFHSA-N	518.618	3.264	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)[C@H]2COc3ccccc3O2)cc1	20097623	JGXJTZWUDVYVIO-VSGBNLITSA-N	537.657	3.186	0	40	KGAB	
CCN(CC)C(=O)C1CCN(C(=O)c2ccc(C(=O)N3CCC(C(=O)N(CC)CC)CC3)s2)CC1	21085542	QFGVNEZMVKXFOC-UHFFFAOYSA-N	504.697	3.189	0	40	KGAB	
COc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)c1OC	32964152	PAPGWSJQNKUAIP-UHFFFAOYSA-N	523.655	3.483	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	59853667	BNXKAOAIQTZNBZ-UHFFFAOYSA-N	558.000	3.459	0	40	KGAB	
COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1	100965701	HLPRRBIWIWONLV-KEVKATSASA-N	509.518	3.382	0	40	KGAB	
CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NC(c1ccccc1)c1ccccc1	103047173	JYAVWLTTYXIJFI-SANMLTNESA-N	567.733	3.465	0	40	KGAB	
C[C@H](C(=O)NCc1ccco1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222784096	AGHIZJYXLPSXMX-LJQANCHMSA-N	518.035	3.428	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	222881079	NDFJXDAMVUQUQF-OAQYLSRUSA-N	509.628	3.096	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223948377	SAPVRBSNPYXLRE-QGZVFWFLSA-N	540.480	3.167	0	40	KGAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224088263	GZYLWFNACABBQZ-OAQYLSRUSA-N	503.665	3.227	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224277051	YTSRRWRJNBEXSG-QHCPKHFHSA-N	511.644	3.396	0	40	KGAB	
CCOc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1	224446331	CHJJOENLGKJQNE-UHFFFAOYSA-N	682.615	3.259	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224899542	IZOKBDBCDUATEI-OAHLLOKOSA-N	544.457	3.432	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225183906	BHQGEEMCBJQINY-QZTJIDSGSA-N	540.082	3.455	0	40	KGAB	
O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccccc3)c3sc(=O)n(-c4ccccc4)c3S[C@H]12	245238471	QCZWUQBVWMEHDX-FUDHMVDRSA-N	518.616	3.457	0	40	KGAB	
CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3C(=O)NC[C@H]1O2	253396888	FDKRNHCPUBYIQH-FEVSWUGISA-N	586.730	3.115	0	40	KGAB	
Cc1n[nH]c(C)c1CCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCOCC2)C1	257264610	LVFWXQWVRHOLLQ-CVDCTZTESA-N	533.467	3.267	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	260751016	PIABLRNRVABBQH-QGZVFWFLSA-N	526.055	3.065	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1	408831339	QAEFBVKMVJLAAQ-IBYCJETLSA-N	543.576	3.476	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C)c(C)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408876214	NVHFSYRODHOBMT-YMSBRDKKSA-N	507.612	3.454	0	40	KGAB	
Cc1ccc(SCCNC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1	409028210	JBDWWXNHWSCYMY-UHFFFAOYSA-N	504.415	3.274	0	40	KGAB	
O=C(O)CCCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br	575423992	QNLHBHHMZIZLMK-ZDUSSCGKSA-N	547.287	3.034	0	40	KGAB	
Cc1cc(C)n2ncc(CN3CCC4(CCCCc5ccccc5OCCNC(=O)[C@H](C)NC4=O)CC3)c2n1	643561366	HGTVTVPIPNFVTA-QHCPKHFHSA-N	532.689	3.355	0	40	KGAB	
O=C(NCCN1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1)[C@@H]1CCN(S(=O)(=O)c2ccc(F)cc2)C1	643561520	QFIXJHISZIIIJW-AREMUKBSSA-N	614.784	3.346	0	40	KGAB	
O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C(=O)Cc1ccccc1)CC2=O)NCCN1CCCC1	958317807	PELLBOVXGWIZSQ-NSOVKSMOSA-N	558.723	3.273	0	40	KGAB	
COC(=O)c1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O	885186	GHOVMVFAQHANIV-UHFFFAOYSA-N	508.644	3.463	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2162753	XCOGTEDZJXWNIR-ZDZYTSRMSA-N	586.622	3.387	0	40	KGAB	
O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1)NCCCO	2438347	NPAJRQFNMNUDFW-UHFFFAOYSA-N	510.237	3.445	0	40	KGAB	
Cc1ccc(OCCn2c(=O)c3cc4c(=O)n(CCOc5ccc(C)c(C)c5)c(=O)c4cc3c2=O)cc1C	3143396	NALDJHASCJVWNT-UHFFFAOYSA-N	512.562	3.304	0	40	KGAB	
COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1	9109130	FPVBIUUXEHHGPU-QEGGNFSNSA-N	509.518	3.228	0	40	KGAB	
CN(C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)[C@@H]1CCS(=O)(=O)C1	12529180	NZCTZFSKQFQXND-VDZCTEQFSA-N	519.579	3.487	0	40	KGAB	
CCOc1ccc(NC(=O)CN(C)C(=O)CCNC(=O)c2ccc(Br)cc2)cc1OCC	13004507	WUELJLWPAWTRCG-UHFFFAOYSA-N	506.397	3.464	0	40	KGAB	
CC[C@@H](c1nnc(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1Cc1ccccc1)N(C)C	14094871	BDFLLAOUFLSRPB-UZLBHIALSA-N	502.666	3.106	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCCN3CCOCC3)cc2c1	19823303	KNBWFDWCIIAQNO-UHFFFAOYSA-N	522.671	3.473	0	40	KGAB	
O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)Nc1ccc2c(c1)OC(F)(F)O2	34854028	IGKPMTXCCVXZAX-UHFFFAOYSA-N	508.330	3.260	0	40	KGAB	
O=C(N[C@H](C(=O)O)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O	70704725	ATGZZKRQZOQPHH-NHKHRBQYSA-N	590.636	3.143	0	40	KGAB	biogenic
CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O	70706184	OVSONCMVJKUPSF-ZEQRLZLVSA-N	577.638	3.219	0	40	KGAB	biogenic
CC(C)[C@@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C	70707788	GNFSXCKJFKXYTD-GOIZPCHYSA-N	534.682	3.377	0	40	KGAB	biogenic
CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5	96316358	VEAPZCOXUZHTML-JLCYRNKRSA-N	524.658	3.010	0	40	KGAB	biogenic,in-vitro
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)sc2cc(F)ccc21	100876477	KOBDGGGUAXAESG-OIKHPULZSA-N	505.593	3.177	0	40	KGAB	
COc1cc(/C=c2/sc3nc4cc(Br)cnc4n3c2=O)cc(Br)c1OC(C)=O	103512067	ZASLFRPMONTTQL-LHHJGKSTSA-N	525.178	3.311	0	40	KGAB	
COC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OC(C)(C)C	103643358	LYSAEUWOAILRMR-LLVKDONJSA-N	547.127	3.210	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223256603	CPEDCBSBGAFKHS-IBGZPJMESA-N	504.411	3.452	0	40	KGAB	
CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223873125	UXRUNZBNTAZZRD-UHFFFAOYSA-N	565.446	3.475	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223960010	RKZYVNQJIJLZQH-SFHVURJKSA-N	539.496	3.005	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223986922	LTZBSKUTLYTFAR-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
COc1cc(N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)c(OC)cc1Cl	224527566	PXSUFVIYRRIZHT-UHFFFAOYSA-N	510.056	3.426	0	40	KGAB	
COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC)c(NS(C)(=O)=O)c1	225476636	MKQFWQYWDNHHKW-VXKWHMMOSA-N	501.634	3.087	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(C)n[nH]2)Cc2c(F)cccc2Cl)cc1	226024323	RCTRFIHQHCNBEN-UHFFFAOYSA-N	512.032	3.313	0	40	KGAB	
C[S@@](=O)(=S)OCCC(=O)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21	231165811	JLANDIIUCOYENI-DHUJRADRSA-N	513.549	3.302	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1C	260731330	DVILGVWJXLLPMD-HHHXNRCGSA-N	551.665	3.167	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260752716	DGTRJKPWULRQKZ-QGZVFWFLSA-N	510.056	3.447	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)cc1Cl	408635850	JHEMBQYCKINEML-FQEVSTJZSA-N	550.077	3.213	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(I)o4)c(=O)n32)cc1OCC	408933450	JRPMGBMCCZIRKH-ZMUHTPIZSA-N	580.400	3.013	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409170033	SOPLHDLESDCICK-ZNQKWNQWSA-N	514.506	3.128	0	40	KGAB	
COc1ccc(CCNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409172542	KLFZXQAYPSTHJC-UHFFFAOYSA-N	544.626	3.284	0	40	KGAB	
Cc1ccc(S(=O)(=O)Nc2ccc(N([C@@H]3CS(=O)(=O)C[C@H]3O)S(=O)(=O)c3ccc(C)c(C)c3)cc2)cc1C	575422569	NIWJFMHAUPHULB-CLJLJLNGSA-N	578.734	3.074	0	40	KGAB	
Cc1c(NC(=O)OC[C]2COCCN2)cn2[nH]cnc(=Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12	1560404565	DXSQQZISQKUUHI-UHFFFAOYSA-N	529.556	3.441	0	40	KGAB	
O=C(CN1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3)NCCc1ccccc1	1615125792	HVVVNIZYCRWAFG-DYIKCSJPSA-N	572.750	3.026	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)NC2CCCC2)NC(=O)c2ccccc2OCCCCCCNC1=O	1615154135	FEZIXUNYODPXNO-ZEQRLZLVSA-N	528.694	3.224	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C(=O)OCCOC)[C@]12C(=O)Nc1ccc(Br)cc12	2296186	GMOFPNKANMIQAP-RUZDIDTESA-N	543.370	3.004	0	40	KGAB	
COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1	3229274	VBVLBZCHAKYRIZ-UHFFFAOYSA-N	580.688	3.454	0	40	KGAB	
NC(=S)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	5664028	CKTMVNDDGTXBJC-WZYRSQIMSA-N	505.548	3.348	0	40	KGAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2	6074540	ANRWYKFKXOTMSN-HXUWFJFHSA-N	527.578	3.037	0	40	KGAB	
COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	6239759	OGFSJDIOEMWLHB-UHFFFAOYSA-N	550.589	3.470	0	40	KGAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4C=Cc5ccccc5N4[C@H](C(=O)n4nnc5ccccc54)[C@@H]3C2=O)cc1	8741124	HBMOWCNXOACRIR-QUMGSSFMSA-N	519.517	3.087	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc2cc(C)ccc21	9726471	KZIPDIUJDOALFY-BGQJIPHFSA-N	501.630	3.488	0	40	KGAB	
CN(C)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCCCCCC(=O)O)n2-c2ccc(F)cc2)c1	17546291	CKMDQIBLNGAZCI-UHFFFAOYSA-N	549.650	3.177	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(CCN2CCOCC2)C(=O)c2ccc(OC)c(OC)c2)cc1	19941112	WHLXLDNFTKYUJY-MHZLTWQESA-N	525.646	3.287	0	40	KGAB	
COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2ccccc2OC)cc1	97985057	JGDRLOAXEIZKMR-UHFFFAOYSA-N	610.718	3.196	0	40	KGAB	
COc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1Cl	100092067	VKTPIHMRBSIAAP-UHFFFAOYSA-N	530.068	3.318	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1cccc(OC)c1	100263624	YGUMHMBRZBQAEE-OVGLXYEQSA-N	571.655	3.374	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N1CCN(S(=O)(=O)c3ccc(C)cc3)CC1)n2CC	103056198	IMQJXNZCDGQYSF-UHFFFAOYSA-N	593.797	3.020	0	40	KGAB	
CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	110175868	OYXGZNBJIOWKCV-GOSISDBHSA-N	534.436	3.263	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222484964	WWMLDJGGSAWTPP-QHCPKHFHSA-N	540.041	3.261	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222710406	RWKZHRNEKBGQOE-CQSZACIVSA-N	514.431	3.125	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)cc1	222810450	SPVUONQOVTVSRC-UHFFFAOYSA-N	545.683	3.195	0	40	KGAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)COc4ccc(S(=O)(=O)N(C)C)cc4C)cc32)cc1	222814307	CQVFWPAFIXFBSK-UHFFFAOYSA-N	523.611	3.474	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223150321	UQBVBPJYSQRQGY-OAQYLSRUSA-N	519.664	3.192	0	40	KGAB	
COC(=O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1	223208278	XKUGSGRFWDDRBJ-RPBOFIJWSA-N	505.644	3.354	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223435314	JBVSJBKBCKYOCS-HXUWFJFHSA-N	516.447	3.321	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccccc2)[C@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1	223575048	XEZDMIVJTWTDPB-LJAQVGFWSA-N	517.626	3.293	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225462286	DSXLDMWJYYOULK-KRWDZBQOSA-N	510.454	3.157	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225518535	GHOUYRCJORQXQS-XMMPIXPASA-N	514.047	3.347	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)CC2)c1	226078532	AEUNVUCJCYFKOM-MHZLTWQESA-N	579.675	3.215	0	40	KGAB	
Cc1ccccc1CN1CC(=O)N2CC[C@@H](CC(=O)N3CC[C@@H](O)C3)[C@@H](/C=C\COc3ccccc3C1)C2	253400863	MBRNKJCVGIEWSF-FLEFNWSQSA-N	517.670	3.394	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCc2ccccc2Cl)cc1	260717021	HTHWLTPTMHBUHU-AREMUKBSSA-N	558.100	3.496	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1OC	260949249	JOIGXEIWIIPPHY-LJQANCHMSA-N	519.664	3.110	0	40	KGAB	
CC(=O)O[C@@H]1C=C[C@@](C)(O)C(=O)[C@@H](C)CC=C[C@H]2[C@H](O)C(C)=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]312	299888527	NAIODHJWOHMDJX-NJUJNLGGSA-N	507.627	3.061	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(C(C)=O)c3)S(C)(=O)=O)cc2)c(OC)c1	408549367	YITTYTMKSPBXCH-UHFFFAOYSA-N	561.638	3.112	0	40	KGAB	
NC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1	408582103	BLOJZCJUOVUQMR-FQEVSTJZSA-N	502.390	3.076	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)cc(C(=O)OC)c1	408603999	GRCQXYSROXUGSE-UHFFFAOYSA-N	526.567	3.411	0	40	KGAB	
COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccc(OC)c(OC)c3)cc2)c(OC)c1	409205446	CPHCXLVJMROFFD-UHFFFAOYSA-N	530.599	3.260	0	40	KGAB	
COc1ccccc1CNC(=O)[C@@H](OC(=O)c1cccc(C)c1)[C@H](OC(=O)c1cccc(C)c1)C(=O)O	409381266	FTIFBBZNBLJEIC-ZEQRLZLVSA-N	505.523	3.464	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3OCc3ccc(C(=O)O)cc3)C2=O)o1	409399693	LVTOYCQPRRFGAT-XDHOZWIPSA-N	506.467	3.445	0	40	KGAB	
CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)C3CCN(C(C)=O)CC3)CCO2)C1=O	643556295	KREBCXMUBCISTH-LJAQVGFWSA-N	513.679	3.277	0	40	KGAB	
O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NCc1ccc(Cl)cc1	3271414	YJTTWKIYTMAFGN-UHFFFAOYSA-N	516.959	3.385	0	40	KGAB	
CC[C@@H](C(=O)NCCC(C)C)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6631820	MZVHLMSPYDDFOP-QFIPXVFZSA-N	526.613	3.466	0	40	KGAB	
CCOC(=O)c1cc(Cl)c(OCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(Cl)c1	12983040	OYIJSGIRZRFIEF-UHFFFAOYSA-N	515.415	3.223	0	40	KGAB	
O=C(CCc1cn(CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c2ccccc12)N1CCCC1	20624566	LWKCDJLUPQMKJS-HHHXNRCGSA-N	502.615	3.138	0	40	KGAB	
O=C(COc1ccc(F)cc1)N1CCN(Cc2cc(=O)n3nc(-c4ccc(Cl)cc4)sc3n2)CC1	35535474	NPUMWOYOSXQXAK-UHFFFAOYSA-N	513.982	3.334	0	40	KGAB	
COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1S(=O)(=O)N1CCCCC1	60018117	KZENCKDQXFVQSW-UHFFFAOYSA-N	553.678	3.189	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222505500	HOHZQMPAQNIWHU-CQSZACIVSA-N	516.845	3.032	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)C1	222548303	MPQZZNLUOGVCKK-LJQANCHMSA-N	515.661	3.098	0	40	KGAB	
COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccc(F)cc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1OC	222861218	XZBVLGOKTISUCN-QFIPXVFZSA-N	585.698	3.381	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(C)cc2C)cc1	224438326	ZLOLYQRKVTZJLD-UHFFFAOYSA-N	601.747	3.023	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224547139	ZPZCGMBNMBCTIG-QFIPXVFZSA-N	506.644	3.018	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224551282	CZLPWZMZZGFQBD-QHCPKHFHSA-N	525.618	3.463	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224889864	TWMHYFLZTLMHJL-HSZRJFAPSA-N	549.690	3.058	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1	226016567	HPPODLROOOQTOV-UHFFFAOYSA-N	580.526	3.043	0	40	KGAB	
CCCCCn1c(COc2ccccc2C)nnc1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	248255999	KSTCYVLCPQMALH-IPTPSVHJSA-N	620.725	3.104	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	260955259	KJCKTTZOODPXBL-PMACEKPBSA-N	517.648	3.212	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261022940	WGWRINMOEIEREA-ROUUACIJSA-N	540.082	3.455	0	40	KGAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(O)c(OC)c3)c2=O)=N[C@@H]1c1ccc(Br)cc1	408731473	KUYHFZPFEWAECF-JAORQVBISA-N	529.412	3.384	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C[C@H]4CCCO4)c3C)c(=O)n2[C@@H]1c1ccccc1OC	409201817	QDDFCSCIBCIOSM-NZMDFZPBSA-N	535.666	3.404	0	40	KGAB	
O=C(COc1ccccc1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578502	XEMSYDNYEJSOEM-RRPNLBNLSA-N	524.658	3.015	0	40	KGAB	
COCCN1CCCCCCN(C(=O)CN2CCN(C)CC2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O	643583297	ODLJYSXARTVLNE-NDEPHWFRSA-N	550.744	3.415	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc5c(c4)n(C)c(=O)n5C)c(=O)n32)cc1	642164	HDKIKAKAJLOIQH-DBXPASCUSA-N	565.655	3.073	0	40	KGAB	
O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O	2128165	YQDJACQAEGKKKO-UIOOFZCWSA-N	535.560	3.248	0	40	KGAB	biogenic
CCOC(=O)c1sc(NC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)c(C(=O)OCC)c1C	2660859	MTXZBHWSSVINIC-YEBMWUKDSA-N	507.609	3.485	0	40	KGAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)nc(OC)n1	6142700	NQAMUFHWKYFSHF-UHFFFAOYSA-N	575.669	3.112	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCC(Cc2ccccc2)CC1	6239159	UMRCQQZEBJNPJA-SANMLTNESA-N	518.618	3.222	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1	6281191	ILPSAAKVBWJBOT-QHCPKHFHSA-N	505.554	3.460	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(CCCO)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1	6601279	CVWDXHIZDGFRBX-SANMLTNESA-N	520.634	3.058	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O	6821395	IKFRHSVOZGBHIG-QMZRJTEUSA-N	529.682	3.151	0	40	KGAB	
CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2	8687229	BZWWDMZKTIVDMB-SXYIGIQMSA-N	515.097	3.368	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3c4ccccc4C(=O)N23)cc1	12887638	HDXGXPZKHKFKEG-CCXQXCJASA-N	508.578	3.468	0	40	KGAB	biogenic
Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1C	19826633	QJQLYCFURFHEGE-RPLLCQBOSA-N	513.646	3.218	0	40	KGAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(c2ccc(F)cc2)CC1	22860500	IOLATONWNSFRKW-UHFFFAOYSA-N	525.602	3.137	0	40	KGAB	
CC(=O)c1cccc(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@H]3CS(=O)(=O)C[C@H]32)c1	59671402	ZQJLRICMBAKMMY-RBUKOAKNSA-N	522.446	3.365	0	40	KGAB	
COc1ccc(CN(Cc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)Cc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)cc1OC	96021793	KLSAZRQBHCMCDV-UHFFFAOYSA-N	603.632	3.414	0	40	KGAB	
COc1cc([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)ccc1O	100922170	AZTMICGQYOXXIX-WBCSTHKOSA-N	544.651	3.269	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222673358	ZSYXRUJJEIXGML-VWLOTQADSA-N	587.540	3.448	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223438322	ZITHIVDJENDYGH-NRFANRHFSA-N	503.665	3.412	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223526214	IKSCBAPXWMBEGQ-OAQYLSRUSA-N	539.654	3.453	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccc(F)cc2)cc1	224375451	ZBAYGVVQQMWSOR-UHFFFAOYSA-N	605.710	3.399	0	40	KGAB	
Cc1ccc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1S(=O)(=O)N1CCN(C)CC1	224899029	DGIDUFDPAZACCW-UHFFFAOYSA-N	557.138	3.078	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225043232	ADEIZPNEGNIBRP-VQTJNVASSA-N	506.644	3.079	0	40	KGAB	
COC(=O)c1c(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)sc2c1CCCC2	225347057	ASVPJCDBXOQIJY-UHFFFAOYSA-N	508.618	3.370	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225556322	DLDNZQDILOHLBV-SANMLTNESA-N	523.655	3.156	0	40	KGAB	
CCN(CC(=O)N(C)Cc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc(Br)cc1	226054159	NNNPXSUCSAMNTJ-UHFFFAOYSA-N	515.426	3.144	0	40	KGAB	
CCN(CC(=O)Nc1cccc(-c2nc(C)cc(=O)[nH]2)c1)S(=O)(=O)c1ccc(Br)cc1	226073453	LSXRIPBCGJCNKQ-UHFFFAOYSA-N	505.394	3.157	0	40	KGAB	
O=C(C[C@H]1CN(C(=O)Cn2ccc(C(F)(F)F)n2)CC[C@@H]1Oc1cccc(Br)c1)N1CCOCC1	257204105	ATBNDFOSJULVEQ-LPHOPBHVSA-N	559.383	3.209	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408910071	VZTMAZXAXATYCB-QYAMMSNYSA-N	661.527	3.440	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408934009	CEQRNADTBPHWRJ-ZFWDJNJRSA-N	722.554	3.371	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCC(=O)O)c(Br)c4)c(=O)n32)cc1OCC	408937504	QWZVGCHXRMZHHS-QJWUKVPRSA-N	617.474	3.041	0	40	KGAB	
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(=O)OC)c(OCC)c1	409047859	VAOVHCCCWFPLQZ-JSXXSUDDSA-N	703.564	3.445	0	40	KGAB	
O=C(COc1cc(O)c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1)N[C@@H](Cc1ccccc1)C(=O)O	2106564	UGSACCBMCOUBIJ-FQEVSTJZSA-N	517.490	3.128	0	40	KGAB	biogenic
COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCN4CCC(Cc5ccccc5)CC4)ccc3c2=O)cc1	4791939	ZVMRVRNSJIGOER-UHFFFAOYSA-N	526.637	3.431	0	40	KGAB	
C[C@H](OC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	12537464	VCZBQBBJZYWIEB-SFHVURJKSA-N	519.583	3.369	0	40	KGAB	
CCOc1ccccc1CCCNC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	13669962	KBQDLQGLJYOXBX-UHFFFAOYSA-N	516.401	3.205	0	40	KGAB	
COC(=O)c1cc2cc(NC(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3C)ccc2s1	20022274	RKAACNJMKOUINU-UHFFFAOYSA-N	504.586	3.035	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1	20060968	AQMUZGBWLZNVQN-UHFFFAOYSA-N	507.565	3.040	0	40	KGAB	
COc1ccc(N(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	33356924	KSJKHNJEQMBFBV-HOFKKMOUSA-N	581.622	3.049	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2ccc(C)cc2)cc1OC	59652314	IKPKDJXUNMQLGY-UHFFFAOYSA-N	553.637	3.319	0	40	KGAB	
CC(C)[C@H](NC(=O)c1cnccc1C(=O)Nc1ccc2c(c1)OCCO2)C(=O)Nc1ccc2c(c1)OCCO2	60045041	WGKKFXXBFWUBRH-VWLOTQADSA-N	532.553	3.269	0	40	KGAB	
Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@H](CCC(N)=O)C(=O)O)C(=O)N32)cc1	70707334	MWIMSGXJCIVHEU-CRRLPVGBSA-N	579.613	3.408	0	40	KGAB	biogenic
CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(OC(C)C)cc3)c(O)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	97961146	USEQJURBTPVLOL-HYKJKDMVSA-N	616.616	3.067	0	40	KGAB	
COc1cc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc(OC)c1OC	100310144	BQOAYINCIVKDPX-OAQYLSRUSA-N	555.657	3.461	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc2c1CCCC2	100391415	RIZZAEXWEKJFCH-YLRUCPDUSA-N	553.681	3.462	0	40	KGAB	
COCCCOc1cc(C[C@H](C[C@H](N)[C@H](O)C[C@@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC	109562124	UXOWGYHJODZGMF-ZKGSSEMHSA-N	551.769	3.294	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCCO5)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	150423826	BLRBRAOBLXHYAY-BGOZSPGVSA-N	640.594	3.083	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222868669	KKUGEFOVCZKNKI-NRFANRHFSA-N	540.082	3.455	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223005672	DRROPPIYMHUNJV-GOSISDBHSA-N	524.481	3.385	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223508868	QMTZREQVSXHOAV-OAQYLSRUSA-N	509.628	3.444	0	40	KGAB	
CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	224445831	SXOQPPPRQYXMHM-UHFFFAOYSA-N	608.138	3.136	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2ccccc2OC)cc1	225032946	LQRJOZIOYHVUKZ-UHFFFAOYSA-N	513.597	3.451	0	40	KGAB	
Cc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260733791	KUXVMKQTSNZFIV-OAQYLSRUSA-N	531.675	3.254	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260962758	LGJOTNHQXBCBMC-REWPJTCUSA-N	533.691	3.234	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	260971984	MOPHQTVYLSMXJA-UXHICEINSA-N	519.664	3.192	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCCO2	261029409	JEJHUHWHTJLWDU-GOSISDBHSA-N	535.638	3.085	0	40	KGAB	
Cc1cc(Br)ccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1	408578298	KRNIKJKGVGQGCV-LAUBAEHRSA-N	530.419	3.423	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1	408590446	HHBHMGUUIMXIAZ-CQSZACIVSA-N	541.420	3.292	0	40	KGAB	
C[C@H](Oc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1)C(=O)N1CCOCC1	408605868	NTAMMXPVGPKMOI-DEOSSOPVSA-N	549.693	3.409	0	40	KGAB	
CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)cc1	408658335	QYOHNCSRKJTESA-FQEVSTJZSA-N	510.543	3.211	0	40	KGAB	
Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)cc1	408658892	RURITZHUIDLYJB-HNNXBMFYSA-N	522.783	3.395	0	40	KGAB	
COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409163170	MUYYRCUSWGZCOQ-DLJDGCESSA-N	700.608	3.204	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(I)c(OCC(=O)OC(C)C)c(OC)c3)C2=O)o1	409400098	OUQJNRACIWBDFI-PXNMLYILSA-N	598.346	3.103	0	40	KGAB	
O=S1(=O)C[C@@H](NCc2ccccc2)[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C1	575424409	LAIPIEUFXXICMN-RPWUZVMVSA-N	505.061	3.486	0	40	KGAB	
CN(C)c1cccc(C(=O)N2CCCCC3(CCN(Cc4ccccc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)c1	643577880	HEVOSRXXFNWKBA-WUFINQPMSA-N	537.701	3.316	0	40	KGAB	
Cc1ccccc1CN1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C=O)CC3)[C@@H](C=CCOc3ccccc3C1)C2	958317795	OBGLPUVRHJDMGW-XCZPVHLTSA-N	544.696	3.101	0	40	KGAB	
COc1ccc(NC(=O)CN2CC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)cc1	1615127527	QWWRLCCAAJUVQA-FMYROPPKSA-N	574.722	3.315	0	40	KGAB	
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1OC[C@H](N)C(C)C)C(=O)O	2037879779	PPZDMUMPWHVCQZ-FUDKSRODSA-N	504.027	3.269	0	40	KGAB	
O=C(Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	3331770	ZWACTMOUBICYMV-UHFFFAOYSA-N	501.568	3.479	0	40	KGAB	
CCOC(=O)[C@H]1[C@H](c2ccc(OC)cc2)C2(C(=O)OC3(CCCC3)OC2=O)[C@H]2c3ccccc3C=NN12	9424156	ACCXFIARLJRVLD-YTFSRNRJSA-N	504.539	3.472	0	40	KGAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(OC)cccc4s3)cc2)CC1	11852931	CLDKQWJBGCJTSE-UHFFFAOYSA-N	504.590	3.020	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1	13137198	GMTWJISFUWUJSQ-UHFFFAOYSA-N	509.650	3.153	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1	15981243	WZZHHVVOFKSQFG-UHFFFAOYSA-N	522.579	3.042	0	40	KGAB	
COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1	34795161	GGZTVXJWCAMUPH-QGZVFWFLSA-N	505.394	3.025	0	40	KGAB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	96021709	IWHVRFXRTWCQLE-LYFUXTGPSA-N	592.548	3.095	0	40	KGAB	
COc1ccc(OCCN2C(=O)C3=C(C2=O)C(C)=C[C@@H]([C@H]2CC(=O)N(CCOc4ccc(OC)cc4)C2=O)C3)cc1	100286510	KLTPJRDNUPOVMW-CJFMBICVSA-N	560.603	3.168	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	100533981	JBGLMRSBKUBVLW-HSELDNCXSA-N	587.448	3.307	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)ccc1Cl	102999670	DCOWXBLYVXOWMQ-IYBDPMFKSA-N	503.964	3.039	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	222559864	URLKKOQVDJEBBN-VWLOTQADSA-N	541.645	3.377	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223121658	HQENTEJVRNJYNE-SANMLTNESA-N	540.661	3.215	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	223784561	MVRTYRWYPXDGLC-UHFFFAOYSA-N	511.666	3.184	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224106444	GDXKOGUQSAURKG-MRXNPFEDSA-N	568.490	3.276	0	40	KGAB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224411403	RAADHFMQFWHSNA-HSZRJFAPSA-N	576.112	3.394	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224542088	AZAUILQGYFNPTP-RUZDIDTESA-N	531.675	3.336	0	40	KGAB	
Cc1ccc2c(c1)O[C@@H](C(=O)NCc1ccc(CN3CCOCC3)cc1)CN2S(=O)(=O)c1ccccc1	224573519	XGMKBNYCEDQUOZ-HHHXNRCGSA-N	521.639	3.100	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225153740	HOTDKLKPLRCKKL-JOCHJYFZSA-N	517.648	3.213	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225434211	JWRAPDCMEHOSRK-XMMPIXPASA-N	503.665	3.227	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)s1	225571770	RFGYHGVKXNLYFC-UHFFFAOYSA-N	539.488	3.291	0	40	KGAB	
Cc1cncc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)c1	257312717	UPGBEHKKFPFVLC-REWPJTCUSA-N	515.452	3.226	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	261030525	XBGPCXBOGYHKAK-RTWAWAEBSA-N	503.665	3.410	0	40	KGAB	
COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2c(C)cccc2C)cc2cc(Br)ccc21	408574769	DHCDQRCEBAGRME-UHFFFAOYSA-N	501.381	3.496	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc(C(=O)OC)c1	408583557	IIAQXRDLALGQMK-LJQANCHMSA-N	510.568	3.452	0	40	KGAB	
Cc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)cc2Cl)CC1=O	408664518	ZTSVULSLMWNEQL-CYBMUJFWSA-N	508.756	3.086	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1	408682263	WCUAMNIBJFNOOQ-UHFFFAOYSA-N	526.970	3.233	0	40	KGAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704463	NVTQNNBNRMLOJM-INIZCTEOSA-N	549.602	3.191	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1OC	409166051	CKWOENMJNDNEQK-UHFFFAOYSA-N	527.618	3.383	0	40	KGAB	
COc1ccccc1CNC(=O)[C@@H](OC(=O)c1cccc(C)c1)[C@@H](OC(=O)c1cccc(C)c1)C(=O)O	409381256	FTIFBBZNBLJEIC-BJKOFHAPSA-N	505.523	3.464	0	40	KGAB	
COCC(=O)N1CCN(Cc2cccc(OCCCN3CCCCCC3=O)c2)C[C@](O)(COc2ccc(F)c(F)c2)C1	585274687	MAXLTMIPUBTVEB-WJOKGBTCSA-N	589.680	3.237	0	40	KGAB	
CO[C@H]1[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)O[C@H]1O[C@@H]1[C@H](C)C[C@](C)(OC)C(=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H]([C@H](C)[C@H](C)O)OC(=O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](O)[C@@H]2O)[C@@H]1C	604377955	NWCSGGUVCXFFLB-ZNWGHVCOSA-N	833.022	3.360	0	40	KGAB	biogenic,in-vitro
CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CNC(=O)c3ccccc3)CCO2)C1=O	643555717	AUMHFXILBCHGLR-SSEXGKCCSA-N	521.658	3.448	0	40	KGAB	
CC(C)N1CCCN(C(=O)c2ccncc2)c2ccc(F)cc2CN(C(=O)c2cnc(N3CCOCC3)nc2)CC1	643589435	SNMQYILGFRJCFK-UHFFFAOYSA-N	561.662	3.251	0	40	KGAB	
COc1ccc(OCCn2c(=O)c(C(C)=O)cn(N(C)c3ncc(C(F)(F)F)cc3Cl)c2=O)cc1	3116915	OZQFEQJZXRVKTA-UHFFFAOYSA-N	512.872	3.267	0	40	KGAB	
O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4cncn4)cc3)CO[C@H]12	4259861	UEILGOFLCYHSQW-QEGGNFSNSA-N	567.566	3.367	0	40	KGAB	biogenic,in-vitro
O=C(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1	4552173	HYIROYSRWYWYBO-FQFFBEATSA-N	580.553	3.325	0	40	KGAB	
Cc1cn([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O	5224016	BJGXIHNHRIWKHA-ZJMAKVHZSA-N	570.554	3.051	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	6226196	YUDZXVUFZMRTQX-FNUHDPNESA-N	514.987	3.175	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(c2nc3ccccc3s2)CC1	6321074	RJHBDXZXYCUFFJ-DEOSSOPVSA-N	530.658	3.299	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2F)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc3ncccc3c2)c1N	6445555	GBLAVKUIJYHQCN-SBUREZEXSA-N	548.600	3.195	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccccc2)c1	12528928	ZICDBZLJHRTAKW-UHFFFAOYSA-N	503.602	3.133	0	40	KGAB	
Cc1ccc(-c2nc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2-c2ccc(C)cc2)cc1	12540861	WLGZOYBECXFLHN-UHFFFAOYSA-N	500.584	3.480	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O	20481250	JCQUSKUBJZKQIO-UHFFFAOYSA-N	509.650	3.008	0	40	KGAB	
CCCCN(C(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O	32988039	GYAPRUMSYZBCMV-UHFFFAOYSA-N	503.559	3.166	0	40	KGAB	
COC(=O)c1ccccc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1	35509720	FGPXPLINGDIJAI-UHFFFAOYSA-N	522.562	3.093	0	40	KGAB	
CSCC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NC[C@@H]1CCCO1	38140291	VFAWLHPUAWSITG-WRSRFLKKSA-N	532.666	3.171	0	40	KGAB	biogenic
Cc1cc(C)cc(NC(=O)Cn2nc3n(CC(C)C)c(=O)c4ccc(C(=O)NCC(C)C)cc4n3c2=O)c1	45943443	TWZSANMKVQWUGM-UHFFFAOYSA-N	518.618	3.108	0	40	KGAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	59838253	RHHGCYNJGQHBCF-RUZDIDTESA-N	606.564	3.440	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCc3ccco3)c(=O)cc1[C@@H](NC(C)=O)CC2	96222428	YUUMOKSDBBAYMO-NRFANRHFSA-N	521.570	3.184	0	40	KGAB	biogenic
CC(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	100774913	QWBDJCDPDXGPLW-LRSLUSHPSA-N	503.640	3.270	0	40	KGAB	
COCc1nn2c(nnc3c(=O)n(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc32)c1-c1ccc(Cl)cc1	102353174	BJXXZYTVDJJVMM-UHFFFAOYSA-N	550.959	3.316	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223440213	ZCAILHYVSSCPLT-RUZDIDTESA-N	629.732	3.478	0	40	KGAB	
CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223441064	RUHSUHAOJMVYIQ-SANMLTNESA-N	511.619	3.494	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223443907	VPUOKQUVYRBMFC-QFIPXVFZSA-N	540.082	3.457	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223608523	WWBZIFMOKRUJEB-QFIPXVFZSA-N	507.628	3.322	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225027238	BVCHHASIBDDNCK-LEWJYISDSA-N	503.665	3.410	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1	226072164	UWXMCCJGWYVNSW-UHFFFAOYSA-N	571.721	3.342	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1C	226080371	XDDPSHNTEYPCFL-UHFFFAOYSA-N	506.621	3.089	0	40	KGAB	
CCOc1ccc(Br)cc1S(=O)(=O)NCCN1CCN(S(=O)(=O)c2cc(Br)ccc2OCC)CC1	231430568	AJUDJZIUSZKQGP-UHFFFAOYSA-N	655.431	3.294	0	40	KGAB	
C[C@@H](CC[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	257555661	UNCMRQFSKAVFQU-VDYITKSZSA-N	638.883	3.296	0	40	KGAB	biogenic,in-vitro
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260990353	PVBPLXBNBKMEPP-PMACEKPBSA-N	501.649	3.296	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	261012134	UNNMTTYGYVXEQW-UXHICEINSA-N	503.665	3.356	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1ccccc1OC	409121163	WQLKTIKNFROWSA-MOBKVPTQSA-N	537.041	3.088	0	40	KGAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(I)c1O[C@H](C)C(=O)OC	409401255	RUZRGBHUEQVAEM-DZZSIBQASA-N	598.346	3.103	0	40	KGAB	
Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)CCn3ccnc3C(C)C)CCO2)ccc1Cl	585286389	OMLMRFPCYRLISE-NDEPHWFRSA-N	546.112	3.199	0	40	KGAB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)coc3c2)[C@H](O)[C@H](O)[C@H]1O	607738227	JXCDWBSOTYSNDX-JWQUYHMCSA-N	705.713	3.097	0	40	KGAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN3CCOCC3)cc2)CCC(=O)N(Cc2ccccc2)CC(=O)N(C)CC(=O)N1	643571773	ITXOWYFVNMVOSY-GIWKVKTRSA-N	754.929	3.124	0	40	KGAB	
CN(CCC(=O)N1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3)Cc1cccnc1	1615123904	NHNUXGBAVOLTEL-NGDRWEMDSA-N	587.765	3.111	0	40	KGAB	
Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nnc1-c1ccccc1Cl	2654690	ZDVFKOXZYATFKP-UHFFFAOYSA-N	522.037	3.300	0	40	KGAB	
COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C(F)(F)F)c1	6904959	SKESTLFMLMAOEN-GOSISDBHSA-N	539.511	3.133	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@H]1c1cccc(OC)c1	8767116	PXBKXRBBMQMJHS-XMYFTLFESA-N	584.698	3.289	0	40	KGAB	
COc1ccc(OC)c(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(C)cc4)n3n2)c1	9578463	JYPOQHITJJVVSG-UHFFFAOYSA-N	506.588	3.153	0	40	KGAB	
CCN(C(=O)COC(=O)c1ccc(OCC(=O)N2CCOCC2)c(OC)c1)c1cccc2ccccc12	12529195	TZMKDBCDTCCQTC-UHFFFAOYSA-N	506.555	3.296	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccc(OC)cc3)N3CCOCC3)c2)cc1	12536233	UULOKGJUQFJROM-AREMUKBSSA-N	525.627	3.308	0	40	KGAB	
COc1cc(/C=C/C(=O)OCC(=O)NC2CCCC2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC	12599492	OUTHUCSYHFOTMJ-VAWYXSNFSA-N	514.600	3.070	0	40	KGAB	
O=C(NCCN1CCOCC1)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F	19832149	MEJDOGDZULECGQ-DGCLKSJQSA-N	508.364	3.429	0	40	KGAB	
O=C(Nc1ccc2c(c1)OCCO2)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1	35447104	NFJNCBFAUSEDCE-UHFFFAOYSA-N	522.562	3.078	0	40	KGAB	
CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C[C@H]2CCCO2)cc1)c1nc2cc3c(cc2s1)OCO3	38144555	PHOHRVZMPFGSSA-GOSISDBHSA-N	546.671	3.033	0	40	KGAB	
COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	100336782	QBDCJPURHRTVSY-WNCULLNHSA-N	545.571	3.427	0	40	KGAB	
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(F)cc5)[C@H]34)[C@@H]2C1=O	100922522	WBCREZAIJXHMHW-OGPUOEQFSA-N	502.589	3.158	0	40	KGAB	
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1	103001005	KAYANRDVVVNBTC-UHFFFAOYSA-N	537.566	3.039	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1	215977956	GNKDKTIVMDECAM-UHFFFAOYSA-N	528.052	3.170	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)(C)C)c1	222739690	XTICNJSYQGCJIQ-IBGZPJMESA-N	506.644	3.079	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1OC	223803722	YHYFFKUUQIDVKH-FQEVSTJZSA-N	531.675	3.254	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223913216	KEYQGDWUKKHWAI-QGZVFWFLSA-N	552.491	3.361	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCO2	224131592	JKVQJPFMTCVDSB-FQEVSTJZSA-N	517.648	3.069	0	40	KGAB	
COc1cccc(OCCNC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)c1	224194773	WCQSCCHHFMOLED-UHFFFAOYSA-N	501.580	3.456	0	40	KGAB	
Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C	224219342	KARKNMGCAQODSA-UHFFFAOYSA-N	545.683	3.472	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224432307	PBIWYODHMAHVLM-NRFANRHFSA-N	503.665	3.268	0	40	KGAB	
COc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225512925	DVIJUZNSEJLFQT-NRFANRHFSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1S(=O)(=O)N1CCCCC1	225523827	ZQVRQHIUQPVGQO-HXUWFJFHSA-N	535.688	3.218	0	40	KGAB	
COc1ccc(CN2C(=O)[C@@H]3[C@@H](C(=O)Nc4cc(C)on4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)cc1	227145285	RDEWHQOCIUJXCA-FABVMWFZSA-N	534.613	3.120	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4cc(C)on4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NCc2ccccc2)cc1	245230788	YWYSKVPJMJYVBI-XROJAWHSSA-N	556.619	3.030	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(Cl)cc1Cl	408616887	CRUCFECHDBPRMA-OAHLLOKOSA-N	500.404	3.307	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OCC(=O)N1CCOCC1	409197444	FLTHUZWQCBWAQT-HMAPJEAMSA-N	543.573	3.137	0	40	KGAB	
CC(C)c1cc(I)ccc1NC(=O)CSc1nnc(CN2CCOCC2)n1C	409197681	MCFSLZFKCPKDOB-UHFFFAOYSA-N	515.421	3.106	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)ccc1OCCn1cc(C)cn1	585274919	ROPDMTNBOZSJPB-LJAQVGFWSA-N	522.646	3.062	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OC)c(OCCCn3ccnc3C)c2)C[C@](O)(COc2ccc(F)c(F)c2)C1	585274985	SOMCLXVGWLVCDX-SSEXGKCCSA-N	588.652	3.048	0	40	KGAB	
CN(C)CCN1CCN(C(=O)CCc2ccc3c(c2)CN(Cc2ccccc2)CC(=O)NCCCCCO3)CC1	643576343	XVKKMXBAMJBJMV-UHFFFAOYSA-N	549.760	3.006	0	40	KGAB	
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@@H](O)[C@H](NC(=O)c4ccccc4)c4ccccc4)C[C@](O)([C@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C	1529054942	TYLVGQKNNUHXIP-TWQZCTGSSA-N	811.881	3.165	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(Br)cc1	3765928	QGFXAJJQMKVABO-RZXXJPOTSA-N	527.396	3.290	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	6225824	AXQXSQYHXVMJSB-JGZDWKDESA-N	589.464	3.292	0	40	KGAB	
O=C(Cn1c(=O)n2nc(-c3cccc(F)c3)nc2c2ccccc21)N1CCN(c2ccccc2F)CC1	8601975	ZXWSRLNLYYHOIJ-UHFFFAOYSA-N	500.509	3.338	0	40	KGAB	
Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1	19940979	WZSRDXJLTAQNQR-NVQXNPDNSA-N	517.609	3.361	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1C	59929901	OPHGQEALHZCWKC-DEOSSOPVSA-N	554.621	3.495	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@]3(O4)[C@@H]2C(=O)NC(C)(C)C)c1	100431957	OIAMYOZQFUGTDR-BXRWEIMJSA-N	521.639	3.227	0	40	KGAB	
CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2cc(I)c(O)c(OC)c2)N3)C1	102079861	OODDTBIAASCDEV-INIZCTEOSA-N	529.356	3.436	0	40	KGAB	
O=C([C@@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1	103010542	ZANGEXFGPULWOL-KRWDZBQOSA-N	536.231	3.429	0	40	KGAB	
O=C(CCCCCN1C(=O)c2ccccc2C1=O)N1CCOCCOCCN(C(=O)CCCCCN2C(=O)c3ccccc3C2=O)CCOCCOCC1	150368277	CKFUALCHBKQOSZ-UHFFFAOYSA-N	748.874	3.437	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222863579	QFRXUAJNZPSKFZ-KRWDZBQOSA-N	517.554	3.308	0	40	KGAB	
COc1ccc(C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)N1CCCC1	222905016	PAXJJGJKNFPPSE-VWLOTQADSA-N	535.622	3.204	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223029730	YWIWVRIPSFSERD-HXUWFJFHSA-N	510.454	3.077	0	40	KGAB	
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)c2cnc3sc4c(n3c2=O)CCCC4)c2ccccc2O1	223041530	XKOPJFXSNXNXLS-QHCPKHFHSA-N	514.607	3.402	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223789922	RHFKCKIMIOWQAA-CQSZACIVSA-N	504.411	3.452	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2ccc(F)cc2)cc1OC	223846775	PQSYTCMTQUVCIT-UHFFFAOYSA-N	502.564	3.371	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223867289	MTLSHZGFGSJVNH-MRXNPFEDSA-N	500.448	3.476	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224031772	SVHOMSFFJRJERB-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	224570084	VWXAJRNZVDAWHO-OAQYLSRUSA-N	510.056	3.367	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224618831	GCPHCDHMBMEFGC-QHCPKHFHSA-N	531.675	3.459	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224962296	AUMFSRHQMSIBBK-FQEVSTJZSA-N	501.649	3.327	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2	225540341	CLDMLDZITPOXCS-VWLOTQADSA-N	551.665	3.266	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226082673	AFYABIAIXXKBTC-UHFFFAOYSA-N	570.133	3.037	0	40	KGAB	
O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2NN(c3ccccc3)C[C@H]2c2ccccc2)C(=O)N1c1ccc(Cl)cc1	245237057	DLMIEZNIBYLAAZ-QTJGBDASSA-N	515.961	3.143	0	40	KGAB	
O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	260901688	MYNVHLHLRIPMDU-UZUQRXQVSA-N	500.960	3.253	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	260967282	LZCVKIYDRWHHNM-WOJBJXKFSA-N	519.664	3.192	0	40	KGAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1C(=O)NC[C@@H]1CCCO1	408616985	BXXSWEMZSKUKQV-NRFANRHFSA-N	569.611	3.340	0	40	KGAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cccc1OC	408825047	IYMKITHRODTLBV-WNOSOOIWSA-N	571.051	3.402	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1	409138710	GXOVAHBKYSULKD-UDWIEESQSA-N	563.991	3.400	0	40	KGAB	
CN1C(=O)C(=C(Nc2ccccc2)SCC(=O)Nc2ccc(Br)cc2)C(=O)N(C)C1=O	409381145	CZUZQDCEHIRBIZ-UHFFFAOYSA-N	503.378	3.495	0	40	KGAB	
O=S1(=O)C[C@@H](N(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)C1	575425262	SBUUIVHPXSUCFA-YADHBBJMSA-N	591.516	3.147	0	40	KGAB	
C/C=C(\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@@]4(OC(C)=O)CO[C@H]4C[C@@H](O)[C@]3(C)C(=O)[C@@H](OC(C)=O)C(=C1C)C2(C)C	584577923	DBXFAPJCZABTDR-BLTXVKSLSA-N	831.912	3.388	0	40	KGAB	
Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)Cn3cccn3)C2)cc(C)c1Cl	585287811	SHSCFUMCAAEQCK-SANMLTNESA-N	503.043	3.215	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)cc4)c(=O)n32)cc1	630899	VGVPEYUTLHGMPT-IGSWSUAKSA-N	506.580	3.121	0	40	KGAB	
Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21	2206084	ASQBAJXZDOUNMK-BKJGLDIHSA-N	502.354	3.087	0	40	KGAB	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	5956976	XAFZYZVDMDRGIM-JWQCQUIFSA-N	518.566	3.173	0	40	KGAB	
CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)Oc2ccccc21	13678622	VYCZKQPIVXNJAM-JOCHJYFZSA-N	519.576	3.182	0	40	KGAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4F)CC3)cc2c1	19826160	ZGWQGDRPOGTCQP-NLFFAJNJSA-N	503.582	3.053	0	40	KGAB	
Cc1cccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC2CCCC2)c1C	19941220	IDLXYLWCACLCRG-ZQPBCWQSSA-N	527.643	3.200	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1ccc2oc(=S)n(CN3CCN(c4ncccn4)CC3)c2c1	62356429	YRQDYBMJUIIBIN-UHFFFAOYSA-N	512.617	3.343	0	40	KGAB	
CC(C)[C@H](NC(=O)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)SCc1ccccc1	71788506	ZKVZGVIFRVJQGE-DPZBCOQUSA-N	567.708	3.171	0	40	KGAB	
Cc1ccc2nc(CN(Cc3cc(=O)n4cc(C)ccc4n3)[C@@H](C)c3ccc(S(C)(=O)=O)cc3)cc(=O)n2c1	102793909	PXMTWQSTOBICAE-NRFANRHFSA-N	543.649	3.486	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1S(=O)(=O)N(C)C1CCCCC1	103022409	OBQGRCDMZWTJBI-UHFFFAOYSA-N	535.688	3.221	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)sc(C(C)=O)c1C	103137329	KLUZJITYDCMCGX-UHFFFAOYSA-N	552.627	3.024	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc2c(c1)OCO2	107797983	LPFVRQGRTQNMMV-UHFFFAOYSA-N	582.454	3.383	0	40	KGAB	
O=C(Nc1ccc(C2=NCCN2)cc1)c1cc(C(=O)Nc2ccc(C3=NCCN3)cc2)cc(C(=O)Nc2ccc(C3=NCCN3)cc2)c1	150481951	MFIIVKSUQLIWKT-UHFFFAOYSA-N	639.720	3.493	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222763373	QLNBROMOCAYUPT-QGZVFWFLSA-N	529.490	3.386	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NCC(C)C)cc1	222944373	ZQYMHQJHZSQAGR-FQEVSTJZSA-N	503.665	3.116	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223893669	VEBKVMVSHJHUAG-HNNXBMFYSA-N	546.473	3.330	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223946690	XIBBSJISNZWAMV-GOSISDBHSA-N	524.481	3.467	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224253045	SYEDVHFHSMFQCO-QFIPXVFZSA-N	517.648	3.213	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(Cl)cc2C)cc1	224440170	GDBMPLOAOXIULX-UHFFFAOYSA-N	622.165	3.368	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	224685544	IOPCIDGJLHADCO-KRWDZBQOSA-N	540.480	3.166	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225029467	BGHJCOBCFNMYIS-LJQANCHMSA-N	507.628	3.324	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225510293	LCICSMDZAKEVEO-XUZZJYLKSA-N	502.681	3.330	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(C)n[nH]2)Cc2ccc(Br)cc2)cc1	226025675	CYFFVAMFNBSWJY-UHFFFAOYSA-N	538.493	3.283	0	40	KGAB	
CCN(CC)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	245229332	UNWQKNQSSDQBDI-QYQPGFNSSA-N	527.668	3.231	0	40	KGAB	
CCCCCn1c(COc2ccc(C)cc2)nnc1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	248249062	IDHMNZSPRJRTPO-IPTPSVHJSA-N	620.725	3.104	0	40	KGAB	
CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C	255998512	RAQNTCRNSXYLAH-ICEBIOEJSA-N	638.883	3.296	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	261001299	RSLGTXNNXOFMGV-MSOLQXFVSA-N	540.082	3.455	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1	408695486	VPKGQKLCWSTLNL-UHFFFAOYSA-N	511.691	3.352	0	40	KGAB	
COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4\C(=O)N(C(C)C)c5ccccc54)c(=O)n32)c1	409162176	SNDIFWDKOADSSK-MYXKAAJQSA-N	531.634	3.321	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)ccc1OCC(=O)N1CCOCC1	409197906	RRYQRNWZVJNIFF-UCQKPKSFSA-N	539.610	3.225	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)c(C)c3)C2)ccc1OCCn1cccn1	585280891	BQZHDAFYZACLPJ-LJAQVGFWSA-N	522.646	3.062	0	40	KGAB	
C[C@@H]1NC(=O)C2(CCCC2)NC(=O)CC[C@@H](C(=O)N(C)Cc2ccccc2N2CCOCC2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N(C)C1=O	643578440	WRNLCVOZFFWHPR-JTNQQTAUSA-N	766.940	3.456	0	40	KGAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(CC)CCOc3ccccc3C(=O)N2)cc1OC	643578711	GGYNUXJZDOHURJ-VMPREFPWSA-N	644.769	3.300	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1cccs1	627410	PDQQJYIAXYVVNB-DDYRAIOVSA-N	533.425	3.158	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccccc1OCC	726206	WRAFILZIMLFCKH-FCKOQQNDSA-N	508.596	3.214	0	40	KGAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C)cc3)cc2)nc(OC)n1	2362589	MDWWERIZDYAKIV-MDWZMJQESA-N	513.601	3.129	0	40	KGAB	
CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	2713034	HNFWXHUZORUFNP-AGGMBTAESA-N	507.637	3.377	0	40	KGAB	
O=C(CN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Br)s1)Nc1ccc2c(c1)OCO2	3298461	GOGKHEZVGFTJLF-UHFFFAOYSA-N	596.437	3.236	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CSc1ccc(Br)cc1C	8828843	YXRXKCBESWSZNU-UHFFFAOYSA-N	557.488	3.361	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1	19941385	CAFWJXXYSKSBIF-ZEQKJWHPSA-N	505.667	3.296	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cc(C)ccc4C)CC3)cc2c1	20080070	LSMKRYRLLMRJAD-KCWPFWIISA-N	529.645	3.231	0	40	KGAB	
Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)c1	20492591	SUUOTHSVDDAGRU-GOSISDBHSA-N	502.618	3.292	0	40	KGAB	
COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1	34857702	JVOWFBLFMAAMIX-KRWDZBQOSA-N	509.510	3.037	0	40	KGAB	
Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)CC1	60028770	ZTVDOGFFJAAWAP-UHFFFAOYSA-N	528.656	3.371	0	40	KGAB	
COc1cc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)c(OC)cc1Cl	72329689	SIDVBBUIXRPAGN-UHFFFAOYSA-N	513.894	3.101	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222562832	GFHFKWUUEZVLAP-OAHLLOKOSA-N	530.872	3.340	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1	222709849	BIGOTYNTOJVTFO-UHFFFAOYSA-N	543.667	3.404	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@H](C)C(=O)NCCCOC(C)C)cc1	222966488	WMSDTXNRSQNYIS-JOCHJYFZSA-N	559.729	3.417	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223314492	YWQBEKFKOMWMLZ-HXUWFJFHSA-N	533.453	3.299	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223949258	QGBNIZIFBYQVFN-KRWDZBQOSA-N	570.506	3.176	0	40	KGAB	
COc1ccc(OCCNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1	224003509	SSMZONBFIFAYDX-UHFFFAOYSA-N	509.628	3.011	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224227049	HMTIFHRRULDNOL-KRWDZBQOSA-N	524.039	3.024	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225451584	YVOUSDFNQDWYCV-CQSZACIVSA-N	561.296	3.141	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)NCc1nc(-c2cccc(Br)c2)no1)c1ccc2c(c1)OCCO2	225829177	YTXUUJLUXBGVSY-UHFFFAOYSA-N	551.419	3.133	0	40	KGAB	
CCOc1ccc(N(CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1	226059470	GTRDEESXJHXESN-UHFFFAOYSA-N	575.709	3.001	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1	408590445	HHBHMGUUIMXIAZ-AWEZNQCLSA-N	541.420	3.292	0	40	KGAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1ccc(Br)cc1Cl	408655806	MGUPRINMOJAELT-NSHDSACASA-N	529.174	3.431	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1	408700557	HVTNDVCQZXNOHZ-GOSISDBHSA-N	501.605	3.031	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	408985015	KIJGFMANTMAOIE-IZBTWGKQSA-N	538.622	3.141	0	40	KGAB	
CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n21	409012962	JLBUUORDHUGOQF-OCEWKHMESA-N	552.649	3.231	0	40	KGAB	
CCc1nccn1CCCOc1cc(CN2CCN(C(=O)COC)C[C@](O)(COc3ccccc3)C2)ccc1OC	585281166	WWQOZUXXMVVPOF-HKBQPEDESA-N	566.699	3.024	0	40	KGAB	
CN1C(=O)N(CC(=O)N2CCN(Cc3ccccc3)CCCN(S(C)(=O)=O)c3ccccc3C2)C(=O)C12CCCCC2	643587384	BLDMWRQQSHRYFV-UHFFFAOYSA-N	595.766	3.284	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)N(CC)CC)c2)c1	825798	RELSNHDKYRILEK-UHFFFAOYSA-N	523.098	3.234	0	40	KGAB	
O=C(Nc1ccc(C2=NCCN2)cc1)Nc1cc(NC(=O)Nc2ccc(C3=NCCN3)cc2)cc(C(=O)O)c1	1691652	PQQQHHNCTCOPJD-UHFFFAOYSA-N	526.557	3.372	0	40	KGAB	
CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C	3431350	FHFLSHNGSZKMIR-GOSISDBHSA-N	504.008	3.499	0	40	KGAB	
COc1ccc(C(OC[C@@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	4543909	MYYFNUIYWITFIV-KKUQBAQOSA-N	569.618	3.376	0	40	KGAB	
CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)c2C(N)=O)C1	8793175	SHSCKCJBUJSNRV-IYBDPMFKSA-N	504.678	3.144	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2OC)c(OC)c1	12551538	BZRWMEBIYUYERD-UHFFFAOYSA-N	511.600	3.476	0	40	KGAB	
COc1ccc(CN2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	20611014	DQGWYEUEMBFIPM-CPBHOCDRSA-N	506.562	3.340	0	40	KGAB	biogenic
O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	32717012	PWJWILMLWKNBCC-UHFFFAOYSA-N	508.987	3.186	0	40	KGAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	57594587	YBGRUKKDFURTAF-DEOSSOPVSA-N	520.565	3.075	0	40	KGAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59837365	CMDVXRUPAVLING-UHFFFAOYSA-N	541.695	3.369	0	40	KGAB	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc(O)c(OC)c1	70699891	GTSHSTJFTSYFBU-HGYUMDDNSA-N	535.641	3.451	0	40	KGAB	
Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)COc4ccc(-n5nc(C)cc5C)nn4)C3)cc2n1	72341326	YQRBIGJYNKKBHX-INIZCTEOSA-N	500.485	3.044	0	40	KGAB	
Cc1ccccc1N1CCN(C[C@H](O)COc2ccc(OC[C@H](O)CN3CCN(c4ccccc4C)CC3)cc2)CC1	97944199	UFMXKSSLKOBCSH-RNPORBBMSA-N	574.766	3.427	0	40	KGAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)c2C(N)=O)C1	97963565	YAQDKDZBXDCZMV-HNNXBMFYSA-N	534.660	3.035	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)cc1	100431969	DWOZBYMMSJGABZ-HTGNBFMQSA-N	537.682	3.071	0	40	KGAB	
Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1	103111521	HDLRVCNIHOBUFY-UHFFFAOYSA-N	536.606	3.351	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	222651989	JQTBSQVNPBPKEU-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223230486	KAFDHBDZEUTVMA-DLBZAZTESA-N	568.490	3.276	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223948723	VNYSCRLIOHNILL-OAHLLOKOSA-N	544.457	3.084	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224180203	FDERYIUTOVSRCI-HSZRJFAPSA-N	529.659	3.356	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(=O)(=O)c1ccc(C)cc1	224207061	GWGOXKZHMRNXMW-UHFFFAOYSA-N	596.127	3.298	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224421531	OEAUCMXMJUYUAI-UHFFFAOYSA-N	593.768	3.172	0	40	KGAB	
COc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(OC)cc3OC)S(C)(=O)=O)cc2)cc1	224712960	GUYYGKSTQVTZTP-UHFFFAOYSA-N	514.600	3.487	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	225190245	JGFHAVMRWADSSH-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225414579	XYEVLFBOAFNIQJ-NHCUHLMSSA-N	561.701	3.345	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225580867	HTFDTLJIDPRPHN-VWLOTQADSA-N	511.619	3.286	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	261031561	XHWLXLFZQAQPIN-NHCUHLMSSA-N	503.665	3.492	0	40	KGAB	
CN(CCOCCOCCOCCOCCC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21	263615649	DLLNRUPTDZNIHC-UHFFFAOYSA-N	501.576	3.408	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3ccccc3OC)CC2)cc1	408781127	AQGSZQDSHYGZDC-UHFFFAOYSA-N	523.655	3.286	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)C)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408924413	IPDISQTYFJGZGE-RWTNITNYSA-N	506.580	3.314	0	40	KGAB	
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)c(OC)c1	409021821	ADWYTDGFTXTBOU-SYTMLUPUSA-N	647.500	3.050	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	409149832	RYHHNCZEUUTOTF-ZHHPLPSFSA-N	612.502	3.315	0	40	KGAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2C)cc1	409163432	RKJOJLVKLAYSBD-UHFFFAOYSA-N	518.437	3.484	0	40	KGAB	
COCCO[C@@H]1[C@H](O)[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(O)nc1=O	599382878	YVYKKLNOXPCFGC-OKNVFKEHSA-N	604.656	3.265	0	40	KGAB	
CC(=O)NCCCC[C@H](N)C(=O)N1CCN(Cc2ccc(F)cc2)CCCN(C(C)=O)c2ccccc2C1	643556163	GMHCUZLPVBWSSU-MHZLTWQESA-N	525.669	3.047	0	40	KGAB	
O=C1C[C@@H](C(=O)NCCOc2ccc(Cl)cc2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)N1	643576043	FSUROBNTCVCSKB-KYJUHHDHSA-N	704.224	3.079	0	40	KGAB	
CC[C@@H](C(=O)NCCC(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccc(F)cc1	6631835	APLXLXMJFQUXTN-NRFANRHFSA-N	512.586	3.471	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(CCCO)C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1	7059530	CXAXEKGUQGTCPS-XMMPIXPASA-N	527.025	3.013	0	40	KGAB	
CCCCNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NCCc3ccc(OC)c(OC)c3)N2C1=O	8608722	VXQLOQJVIDKNJZ-QFIPXVFZSA-N	565.696	3.451	0	40	KGAB	
CCOc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1	12486707	YSEKBSFXAPVYHS-BVAGGSTKSA-N	505.571	3.478	0	40	KGAB	
O=C(OCC(=O)N1CCCCC1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl	12581696	UHFHIXDSYPYDLZ-UHFFFAOYSA-N	506.024	3.020	0	40	KGAB	
C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(=O)Nc1ccc(Cl)cc1	13865713	BVVIMVGBGFOJQB-ZDUSSCGKSA-N	514.947	3.494	0	40	KGAB	
Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(C(=O)c4ccco4)CC3)cc12	19940861	BAPJMXVMXUEHGR-DEOSSOPVSA-N	501.591	3.387	0	40	KGAB	
CN1C(=O)N(C)[C@]2(c3ccccc3)N=c3s/c(=C\c4ccccc4Br)c(=O)n3N[C@]12c1ccccc1	53275968	UJXGQTSCGXDWSB-COIWSGPDSA-N	560.477	3.381	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccccc3F)S(=O)(=O)c3ccc(C)cc3)CC2)cc1	100088740	HRTMQOVNOUTMMJ-UHFFFAOYSA-N	545.658	3.171	0	40	KGAB	
O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCCC1)Cc1ccccc1Cl)Nc1ccc2c(c1)OCO2	100294418	BGYQNIVMTPOSDJ-QNGWXLTQSA-N	548.061	3.234	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2cccc(F)c2)cc1OC	100413174	JQIISYVCTFRNOS-RLWLMLJZSA-N	539.560	3.235	0	40	KGAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(Cl)ccc4n3C)cc2)CC1	100843310	LYCIPIUOKSAUJS-FLFQWRMESA-N	523.036	3.097	0	40	KGAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1	102099131	AZIQVCNUSABZKX-FCHUYYIVSA-N	534.535	3.338	0	40	KGAB	
CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)c(=O)[nH]c1=O	103024856	KRSREFXDIJKDRZ-UHFFFAOYSA-N	544.678	3.093	0	40	KGAB	
COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)cc1	108186754	ICACLPZFZNQHSG-QGZVFWFLSA-N	510.403	3.325	0	40	KGAB	
OC/C(I)=C(I)/C(I)=C(\I)CO	150385447	KIFXXGJVSGXFCT-GGWOSOGESA-N	617.728	3.134	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	225106209	VNMOLWFZZIOGMJ-SFTDATJTSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225696925	PDUPDNFTJWPYHX-NRFANRHFSA-N	503.665	3.226	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NCc2ccccc2)cc1	227143107	FRVWDRUMYVOJSZ-VEGNAKSZSA-N	571.699	3.473	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O	245231852	KFYSYAFUDRHGBQ-GAPDNZIYSA-N	668.788	3.428	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(OC)c1)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	260771246	ZMCZXGWTHKKVIK-AREMUKBSSA-N	581.691	3.009	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260892265	DAEPEONFZKRIBP-YKSBVNFPSA-N	520.671	3.203	0	40	KGAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1	408656660	NTSAOOMACXRTJT-ZDUSSCGKSA-N	508.756	3.086	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(I)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034102	NDEUKDPKYYFWOT-XQAWFANUSA-N	692.528	3.362	0	40	KGAB	
C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C(=O)c1conc1-c1ccc(Cl)cc1)CC2	643564097	HLQKXOPBNFUBCF-SFHVURJKSA-N	517.026	3.429	0	40	KGAB	
COCCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2scc(-c3ccc(F)cc3)c2c1=O	2636650	KLYQFKCYBSMDDF-UHFFFAOYSA-N	548.643	3.289	0	40	KGAB	
COc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1	2655528	LINKJLVUDMRNFP-UHFFFAOYSA-N	515.375	3.072	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	6133967	RWEPJRPKYCLGTL-BVAGGSTKSA-N	533.608	3.143	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1OC	8425172	VAFSANMHPPZMGH-XOBACGFXSA-N	503.580	3.297	0	40	KGAB	
CC(=O)c1ccc2c(c1)OCCOCCOCCOc1ccc(C(C)=O)cc1OCCOCCOCCO2	8892743	PXLCVHQNQODOPE-UHFFFAOYSA-N	532.586	3.387	0	40	KGAB	
CC(=O)N1N=C(c2ccc(-c3ccccc3)cc2)[C@@H](c2ccccc2)n2c1nc1c2c(=O)n(C)c(=O)n1C	8914077	WIHTVHXADSLDPA-XMMPIXPASA-N	504.550	3.461	0	40	KGAB	
COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c(OC)c1	12486828	BCOPTUGENYVECA-QFQXNSOFSA-N	521.570	3.096	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1	13137196	OCWPNIDZCXAMOW-QHCPKHFHSA-N	523.611	3.216	0	40	KGAB	
CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)C1=O	14134955	NAATWCPCVPYIPI-RUZDIDTESA-N	518.611	3.432	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1	15979465	FVIWFCBBSYPKFQ-UHFFFAOYSA-N	514.931	3.189	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	16682340	ZSEXHEOBPHWONG-IGSWSUAKSA-N	508.596	3.300	0	40	KGAB	
CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)[C@@H](C)S[C@H]1c1cc(OC)c(OC)c(OC)c1	36665009	HHLJOVQWGRXANV-OZAJXLCCSA-N	503.577	3.377	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)CNC(=O)c2ccco2)cc1OC	38145951	JNSBFCZDBLLFKX-WXVAWEFUSA-N	553.587	3.231	0	40	KGAB	
CC(C)(O)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	43510508	ITMUUFDDBRYVNJ-OSXDUAPQSA-N	518.691	3.153	0	40	KGAB	biogenic
CCOC(=O)CN1C(=O)[C@@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c2ccccc21	98006118	DNDREFAXGFZAGV-ZCTJEENXSA-N	544.007	3.465	0	40	KGAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2nc3ccccc3n2C)cc1	100338035	RBSUOVOQOJMJMY-SKCUWOTOSA-N	553.623	3.396	0	40	KGAB	
CCn1cc(C(=O)N2CCN(C3CCCCC3)CC2)c(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)n1	102920623	AYULWIUYCOWBGV-UHFFFAOYSA-N	542.750	3.121	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCCCOC)cc1	222792312	TVWCAUROVLGSIL-IBGZPJMESA-N	524.083	3.141	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223000796	GTDAPGUSWVWZND-SFHVURJKSA-N	524.481	3.385	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223149130	UWSOIIURFVUMKV-NDEPHWFRSA-N	583.682	3.002	0	40	KGAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224283206	WLAKXWZWMUOOGT-UHFFFAOYSA-N	561.657	3.001	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1nnc(-c2ccc(C)cc2)s1	224430289	YBDNRFZLYCKPEZ-UHFFFAOYSA-N	502.618	3.114	0	40	KGAB	
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(Br)cc3)c3sc(=O)[nH]c3S[C@H]12	245225687	DOIPUUDPLMDXBJ-HFYRTTNJSA-N	535.441	3.145	0	40	KGAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1	260864206	ZDIPLBNWSMOWFX-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)c(C)cc1Br	408651823	FHJFKEKLOJACHW-MRXNPFEDSA-N	502.365	3.050	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1	408695257	PSAHRPGBUJCCGS-UHFFFAOYSA-N	507.678	3.206	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC(=O)O)cc3Br)c(=O)n2[C@@H]1c1ccc(C)cc1	408827104	KGIXNJQRKIYODO-QTUJNPFGSA-N	601.475	3.341	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@@H]1c1cccc(OC)c1	409095596	DCIYDPLJLOGLOV-UOCRBVKVSA-N	564.645	3.355	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	409143140	NGOLQVSQMCECRM-ZHHPLPSFSA-N	612.502	3.315	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(I)c1O	409152280	JXTNLGFSGMKJHZ-OMCISZLKSA-N	554.318	3.409	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1OCC(=O)N1CCOCC1	409197379	DEMVGTRYSIXHDD-BKUYFWCQSA-N	546.001	3.261	0	40	KGAB	
CCOc1c(I)cc(/C=C2/NC(=O)N(CC)C2=O)cc1I	409238714	BIRLLVKNQVEFGA-YRNVUSSQSA-N	512.085	3.207	0	40	KGAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5ccc(F)cc5)o4)[C@H]3SC2)s1	2797942	YXVNTTWFDYCVSB-DYESRHJHSA-N	562.626	3.302	0	40	KGAB	
CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1-c1cccs1	3439626	FBGQWYJVDOARBS-HNNXBMFYSA-N	507.663	3.167	0	40	KGAB	
O=C(COC(=O)c1cc(F)c(F)cc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	12591874	WJVCTGVCWDKYLK-UHFFFAOYSA-N	509.314	3.088	0	40	KGAB	
CC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)n2)cc1	13137217	HNBBPOFZLYNSGC-UHFFFAOYSA-N	500.602	3.350	0	40	KGAB	
CC(C)C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(c4ncc(Br)cn4)CC3)c[nH]c2c1	36357885	HKSDDMVENVVCER-IBGZPJMESA-N	501.385	3.263	0	40	KGAB	
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](C)C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	70673329	OXVOAORBHZGQNY-CSBHTAPSSA-N	555.716	3.416	0	40	KGAB	biogenic
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C=O	71788525	HKFKZFVHAUUKCW-GSDHBNRESA-N	553.656	3.060	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2cc(OC)ccc2OC)cc1	97985188	BEPXDIDGCOHEHU-UHFFFAOYSA-N	724.818	3.143	0	40	KGAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H](CC(=O)O)N[C@@]4(C(=O)N(Cc5ccccc5Cl)c5ccccc54)[C@@H]3C2=O)cc1	100138666	UWGGBQRXBXVNRS-XOSJJEKJSA-N	545.979	3.343	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1	100431954	OIAMYOZQFUGTDR-VITJCVKKSA-N	521.639	3.227	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)C(C)C)c1	102778508	CEZSYPGITFISHP-QFIPXVFZSA-N	555.600	3.255	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	163641396	QBQIWSLTUBKMBC-VMOHIOPYSA-N	636.464	3.134	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)n1	215952191	WBKUPFLOFJNVNM-LJQANCHMSA-N	531.660	3.304	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223101250	RRWKRWSXDKFZBE-SANMLTNESA-N	553.681	3.246	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223321387	SXXTZRYOPUXDCN-SFHVURJKSA-N	512.415	3.081	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223608661	FFEWBXQVAORMFK-KRWDZBQOSA-N	510.454	3.077	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224089830	DYKHHQBZIXSJFK-NRFANRHFSA-N	515.676	3.288	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224267241	RBTGFTZELOPBKE-DEOSSOPVSA-N	543.686	3.398	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224997247	KLBGKFBXKYIPRH-FCHUYYIVSA-N	502.681	3.248	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225373661	SOJXDJBXVIXRFV-QFIPXVFZSA-N	540.082	3.457	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	260953811	KFIUGMDPONSAGT-XXBNENTESA-N	536.670	3.169	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261035792	XYEVLFBOAFNIQJ-RTWAWAEBSA-N	561.701	3.345	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408837542	IEFGTUHUOOUIOG-OFHGOEMBSA-N	587.448	3.276	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408941761	KHKWEEWIRCAFMP-JRCVWDDOSA-N	533.389	3.452	0	40	KGAB	
Cc1ccc(CN(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccccc2)cc1	409062771	AONJYWXMJZRQBE-UHFFFAOYSA-N	521.639	3.259	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)CC1	409143833	IQAFTNULKNISAK-NRFANRHFSA-N	509.628	3.462	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCCN3CCCCCC3=O)c(OC)c2)C[C@](O)(COc2ccc(F)c(F)c2)C1	585280447	NTARLYFIFGWRHM-JGCGQSQUSA-N	619.706	3.246	0	40	KGAB	
Cc1ccc(Cn2nnc3c(=O)nc(C4CCN(S(=O)(=O)c5cccc(C(F)(F)F)c5)CC4)[nH]c32)cc1	6161768	JXIXXHMHDBEYIY-UHFFFAOYSA-N	532.548	3.458	0	40	KGAB	
CSCC[C@H](NC(=O)[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(C)C)C(=O)O	8790431	YOHLJEZFGKWWJR-SFTDATJTSA-N	535.707	3.419	0	40	KGAB	biogenic
COc1cccc([C@@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1OC	13029284	IJXWOONAYJOPNF-UUOWRZLLSA-N	509.607	3.112	0	40	KGAB	
Cc1cccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3ccco3)C[C@@H]3CCCO3)c(=O)[nH]c12	57608428	PVDRTTLWVGAMOG-WRALFONMSA-N	504.591	3.366	0	40	KGAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1	59838551	AFXMVEZMBGCAOQ-HXUWFJFHSA-N	584.558	3.341	0	40	KGAB	
COC(=O)[C@]1(CCSC)N[C@@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21	95546352	NUGKYDROHPXWAX-GRSOWLQASA-N	526.611	3.021	0	40	KGAB	
Cc1cc(C)cc(N2C(=O)NC(=O)[C@H](C(c3ccncc3)[C@@H]3C(=O)NC(=O)N(c4cc(C)cc(C)c4)C3=O)C2=O)c1	100314766	DZTIBBALVUACPR-CWAQXLGLSA-N	553.575	3.197	0	40	KGAB	
COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c1OC	100468802	JMXBHPOMQZFNOX-XMMPIXPASA-N	545.702	3.018	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccccc4F)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	103692537	ADONGWNEJQZVEA-YOTWPPPCSA-N	586.521	3.061	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222495617	JYWFIZBKMPEUNU-QFIPXVFZSA-N	506.644	3.079	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	222511189	YCTHOVZGGVKVRO-XMMPIXPASA-N	515.582	3.117	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222531135	RWQXUZICVXJDAV-HYBUGGRVSA-N	518.680	3.030	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223001509	KTKVWMAGXXASRF-HNNXBMFYSA-N	530.872	3.422	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223795276	YBGFCJGJMZTWQZ-KRWDZBQOSA-N	526.055	3.067	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccccc3OC)cc2)cc1OC	223926186	DSFWEFLQZSEKEM-UHFFFAOYSA-N	500.573	3.346	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	224002705	VIYMBPYYBIKSEK-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccc(C(F)(F)F)c2)cc1	224439580	ZIESLVSWBJABSG-UHFFFAOYSA-N	641.690	3.425	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224574339	GCDZIQGQCFPWPW-JOCHJYFZSA-N	503.665	3.349	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224580955	AFEJJXWCZCNJMF-HSZRJFAPSA-N	507.628	3.324	0	40	KGAB	
CN1CCN(C(=O)CC2(COc3ccc(F)cc3)CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)CC1	257309561	UBKNGQWPZDQOKH-UHFFFAOYSA-N	525.593	3.118	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1	260949500	FAJWFDLAFBUAAM-LJQANCHMSA-N	549.665	3.475	0	40	KGAB	
CC(C)(C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	408626389	WWXUAXUHIKMEHB-UHFFFAOYSA-N	529.400	3.224	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	408704261	ZFBDLCSNYYWCKP-UHFFFAOYSA-N	505.662	3.452	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(OCC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408915185	YLBKXJRJUVCAJQ-WPUHHHFCSA-N	596.658	3.068	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCCn3cc(C)ccc3=O)cc2)C[C@@](O)(COc2ccc(F)c(F)c2)C1	585280280	LXXOVIXGVAPILC-HKBQPEDESA-N	585.648	3.005	0	40	KGAB	
CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cn3cnc4ccccc4c3=O)CCO2)C1=O	643557906	ZMWWOFTZADGYOJ-HKBQPEDESA-N	546.668	3.428	0	40	KGAB	
CC(C)N1CCCN(S(C)(=O)=O)c2cc(Cl)ccc2CN(C(=O)COc2ccc3c(c2)OCCO3)CC1	643560145	MOHJDCXNNQSNHE-UHFFFAOYSA-N	552.093	3.399	0	40	KGAB	
CC(C)CN1CCCN(C(=O)CN2CCN(C)CC2)Cc2cc(F)ccc2N(C(=O)c2cccnc2)CCC1	643572273	DTOMJORBRXNTSN-UHFFFAOYSA-N	538.712	3.195	0	40	KGAB	
CN1CC2(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O	643574426	WTDCNBBILBWDNM-FCHUYYIVSA-N	520.548	3.133	0	40	KGAB	
CC1(C)CC[C@@]2(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2C1	1616057682	WJMMBVSOQPALFO-PWXKJRPKSA-N	634.851	3.465	0	40	KGAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)N2CCc3ccccc32)cc1	913442	ROWDKFMKTQIIHY-HHHXNRCGSA-N	522.565	3.495	0	40	KGAB	
COC(=O)CN1C(=S)N(c2ccc(OC)c(Cl)c2)[C@@H](n2oc(=O)n(-c3ccc(OC)c(Cl)c3)c2=O)C1(C)C	1271870	ZKMMIOFPTDZVPH-FQEVSTJZSA-N	583.450	3.474	0	40	KGAB	
Cc1c(NC(=O)[C@@H](C)OC(=O)c2nn(CCC(C)C)c(=O)c3ccccc23)c(=O)n(-c2ccccc2)n1C	2619866	PGTSCHNEXVRDNJ-LJQANCHMSA-N	517.586	3.424	0	40	KGAB	
COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)ccc2c1	2648991	IMYIQYRLQNJGFD-MUUNZHRXSA-N	513.554	3.052	0	40	KGAB	
CC(=O)N1CCN(C(=O)C[C@@H]2c3nc(NC(=O)c4ccc(F)cc4)sc3C[C@H]3[C@@]2(C)CC[C@@H](O)[C@@]3(C)CO)CC1	4222424	APQYMGKLWNBVKI-RUMONJKUSA-N	572.703	3.031	0	40	KGAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1OC	5941237	KPYRCQVTFJXOAM-UHFFFAOYSA-N	596.083	3.431	0	40	KGAB	
Cc1ccc(Cl)cc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	8440413	JCWIKOXCSQKIAE-HSZRJFAPSA-N	534.059	3.351	0	40	KGAB	
COc1cc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)ccc1OCc1ccc(Cl)cc1Cl	12542117	RYFGMFZCXOPAEW-INIZCTEOSA-N	502.372	3.041	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)ccc1Cl	12561130	YVWXBRDNSGCIQE-UHFFFAOYSA-N	500.042	3.407	0	40	KGAB	
COc1ccc(-n2nnnc2C2(N3CCN(C(=O)c4ccco4)CC3)C3CC4CC(C3)CC2C4)cc1OC	15414086	HWNHQQSHBLYJMD-UHFFFAOYSA-N	518.618	3.382	0	40	KGAB	
COc1cccc(Cn2c(=O)n(Cc3ccc(C(=O)NC(C)C)cc3)c(=O)c3cc(OC)c(OC)cc32)c1	35427968	HJPIXDUUAKCUQU-UHFFFAOYSA-N	517.582	3.424	0	40	KGAB	
COc1cc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]2)cc(OC)c1	46016324	UAJAAKDTYYSPQS-UHFFFAOYSA-N	509.993	3.313	0	40	KGAB	
CC(=O)c1cccc(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1	59671403	ZQJLRICMBAKMMY-OALUTQOASA-N	522.446	3.365	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CCCN2C(=O)c3ccccc3C2=O)CCCN2C(=O)c3ccccc3C2=O)cc1	68604522	RHYFYHGCDXJKRO-UHFFFAOYSA-N	545.617	3.358	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CSc2nc3c(c(=O)n2-c2ccc(Br)cc2)SCC3)CC1	97961703	GXFUOVLAJCUZOQ-UHFFFAOYSA-N	539.477	3.036	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)cc1	100277616	UGPUIXXCZNNSEC-QCDSWUKFSA-N	618.691	3.375	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2cccc3ccccc23)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(O)cc2)c1N	100284782	BSLKUVLZLKGVIG-DVECYGJZSA-N	545.621	3.366	0	40	KGAB	
O=C(N[C@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl)N1CCOCC1	102580631	PKIZCSBDBSWLAB-NSHDSACASA-N	537.638	3.316	0	40	KGAB	
C[C@@H](CNC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	104198920	IFHJNJXGRVZVHQ-WQBWHMICSA-N	628.685	3.422	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222672037	ZLEACEZDUMHMRJ-QHCPKHFHSA-N	602.507	3.330	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223001809	PFGVGPHWLHRRAK-HNNXBMFYSA-N	530.872	3.422	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223057354	JKTSZFDOMULLPF-OAHLLOKOSA-N	622.323	3.373	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223133840	WXBMISUZZIIUNM-FQEVSTJZSA-N	506.644	3.081	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225043191	ADEIZPNEGNIBRP-WOJBJXKFSA-N	506.644	3.079	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1	225524023	MJEFFADMGXMMDP-FQEVSTJZSA-N	535.688	3.218	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225540513	UAUNAKDYPZHWSQ-AREMUKBSSA-N	540.661	3.133	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225656319	XRNZPEOHZONFRI-SFHVURJKSA-N	510.056	3.365	0	40	KGAB	
CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccco1)S(C)(=O)=O	260714056	AGSFVOPPVFRSOE-HSZRJFAPSA-N	518.035	3.081	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	260751941	DIBKSELENYGNLU-HHHXNRCGSA-N	537.682	3.410	0	40	KGAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1	408654143	JSGJJSMUKPAGDV-MRXNPFEDSA-N	550.395	3.481	0	40	KGAB	
Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408675056	GEUASWOZDZCRKQ-UHFFFAOYSA-N	541.601	3.387	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409043408	MDWWDCYOSOHRSJ-DVUZPASPSA-N	638.695	3.073	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1cc(Br)ccc1OC	409159819	ABWNWXLRGDQXMA-RKKARLDVSA-N	582.476	3.306	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	409162751	ZYBHKEZXVDZENX-DYDJWCHCSA-N	642.528	3.323	0	40	KGAB	
COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1Br	409234838	NBOIROQUEMOMSY-CXUHLZMHSA-N	552.765	3.194	0	40	KGAB	
COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@H](O)c4ccccc4)CC(=O)N32)cc1	2092611	QJIPBLDBFJECMF-VBOOUTDYSA-N	509.562	3.373	0	40	KGAB	biogenic
COc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccc(F)cc2)cc1	4121855	WRPCLJBRJLAMIO-UHFFFAOYSA-N	513.591	3.387	0	40	KGAB	
CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(C(=O)N(CC)CC)cc3)c2)CC1	13014852	ZILCYCGGNNYUQQ-UHFFFAOYSA-N	507.056	3.401	0	40	KGAB	
CCCCNC(=O)CC[C@H]1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)NCCCOC)N2C1=O	20642759	WFOJFDRRBPOPCG-UXHICEINSA-N	501.653	3.006	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1C	22247220	PIKHQJDKJYBPRL-AREMUKBSSA-N	507.656	3.238	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nn(CN3CCOCC3)c(=S)n2Cc2ccccc2)c1	25315232	DLDBTTLLVIYQRT-UHFFFAOYSA-N	501.678	3.450	0	40	KGAB	
COCCn1c(SCC(=O)NC[C@H](c2ccccc2)N(C)C)nc2sc3c(c2c1=O)CCCC3	32636319	RHZHAWKAZJUPTF-LJQANCHMSA-N	500.690	3.494	0	40	KGAB	
NS(=O)(=O)c1ccc(CNC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1	59837788	DDNPWESOYCQTRE-UHFFFAOYSA-N	542.466	3.148	0	40	KGAB	
Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)CC2)cc1	60060749	PESRYWVAVRFYHJ-UHFFFAOYSA-N	528.656	3.371	0	40	KGAB	
O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O	98043396	YVHCXOGLIZUNHI-UHFFFAOYSA-N	534.278	3.207	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(C(=O)O)c3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	100303834	BVCBLOBGYLDDCF-CINCIDGWSA-N	586.622	3.357	0	40	KGAB	
Cc1c(Cl)cccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	100557112	MHHMGFNELRUAJY-HSZRJFAPSA-N	534.059	3.351	0	40	KGAB	
CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)N4CCC[C@H](C(=O)OCC)C4)cc3)cc2)C1	101410822	BCXMYBKRMDKWPZ-VXKWHMMOSA-N	608.735	3.407	0	40	KGAB	
O=C(N[C@@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl)N1CCOCC1	102580627	PKIZCSBDBSWLAB-LLVKDONJSA-N	537.638	3.316	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2OC)cc1	113938031	YBYDNKNGGDQMIM-UHFFFAOYSA-N	536.610	3.336	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	150621890	VUWVMMKIILUQEQ-VMOHIOPYSA-N	636.464	3.134	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1I	215944726	PKOQRQSXAKGJDN-UHFFFAOYSA-N	545.380	3.296	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222593439	MCCFANMQVUIBJG-CJFMBICVSA-N	515.676	3.420	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222837262	CSKIPHAEPRKERZ-OAQYLSRUSA-N	569.680	3.379	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222858160	ZQJSMWUQVMOODN-AREMUKBSSA-N	537.682	3.464	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222881214	XUGZELIKQYRGRB-HHHXNRCGSA-N	595.718	3.399	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223207426	BPEQYIYALHZZBK-MHZLTWQESA-N	536.698	3.384	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223232013	JDEBLTNTOMTRMM-ZWKOTPCHSA-N	582.517	3.318	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)C)cc3)no2)cc1C(=O)N1CCOCC1	223595083	XWRBQAAUBRDZEC-UHFFFAOYSA-N	514.604	3.162	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223960667	UHCQVBFXYXJWRF-DEOSSOPVSA-N	519.664	3.194	0	40	KGAB	
CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224176458	LRHSCKGXWJJKDU-DEOSSOPVSA-N	533.650	3.386	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	224789766	DQCQZAVRNDZTHR-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225249245	SCKBBRIFZFXMDX-FQEVSTJZSA-N	506.024	3.208	0	40	KGAB	
CC(C)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(N(C)C)cc3)c3sc(=O)[nH]c3S[C@H]12	245229008	LDAMWTAAPYPHJT-GMMUJKBGSA-N	541.695	3.475	0	40	KGAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260774470	XKNLPGHRLZZOJD-LJQANCHMSA-N	507.628	3.322	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(F)cc3)Oc3ccc(C)cc32)cc1	260853382	XRNIETLGJKMSAK-XMMPIXPASA-N	500.548	3.294	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261050247	LVRIQHVJCBLWSE-MSOLQXFVSA-N	582.517	3.318	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1	408529485	HZRDHBBRVSSRBS-UHFFFAOYSA-N	530.411	3.459	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409116697	LBOZQCRSFYRKMS-ZCCPQQFYSA-N	539.613	3.307	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409149426	GABLOLWCQLAILY-AYWGPLOBSA-N	612.502	3.315	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccccc3)C2)ccc1OCCCN1CCCCCC1=O	585279905	HEJLCSMVXMGOPB-WJOKGBTCSA-N	553.700	3.341	0	40	KGAB	
CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2C1	643577371	ZJJOJPFCZCNIDT-VWLOTQADSA-N	509.647	3.321	0	40	KGAB	
O=C(CN1CCO[C@]2(CC=CCc3ccccc3OCCNC2=O)C1)Nc1ccccc1C(F)(F)F	2037884919	IKNLXLHVJUZZCI-RUZDIDTESA-N	503.521	3.413	0	40	KGAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)sc2c1CCN(C(C)=O)C2	3007250	YAWHICNNXKDAAZ-HNNXBMFYSA-N	519.645	3.112	0	40	KGAB	
COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)NC1CCCCC1	4277848	LKVTZRHTPHSBTE-IZZNHLLZSA-N	565.671	3.156	0	40	KGAB	biogenic,in-vitro
COc1cc([C@H](C(=O)NCCC(C)C)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)ccc1O	6134109	CIFXQHRFCLMODP-JOCHJYFZSA-N	543.621	3.224	0	40	KGAB	
COc1ccc(-c2nc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	11758145	TWYYYSJBQHZXOU-UHFFFAOYSA-N	531.516	3.452	0	40	KGAB	
CCOC(=O)Nc1ccc2c(COC(=O)CCNS(=O)(=O)c3ccc(OCC)cc3)cc(=O)oc2c1	12541457	INIJYEISQQGRLV-UHFFFAOYSA-N	518.544	3.172	0	40	KGAB	
C[C@H](NS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1)c1ccccc1	20032966	GLWFPWWFYMODMH-FQEVSTJZSA-N	529.684	3.225	0	40	KGAB	
CC[C@H](C(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC)N(c1ccc(C)c(C)c1)S(C)(=O)=O	20049504	PNROHGPVUMAEOP-OAQYLSRUSA-N	511.666	3.182	0	40	KGAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)O[C@@H](C)C(=O)Nc1ncc(Cl)cc1Cl	97980038	YSYDRJCHMVMLBU-JXSWWZISSA-N	521.810	3.490	0	40	KGAB	
CN(c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(=O)(=O)c1ccc(F)cc1	102956868	BXLKNGILEDEVHG-UHFFFAOYSA-N	547.630	3.453	0	40	KGAB	
O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1	103039755	CBGKKOIVHBFBEK-UHFFFAOYSA-N	538.651	3.157	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225143965	FYPXWRDNXWWRHB-JOCHJYFZSA-N	519.664	3.112	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225156272	YVYVPXPYEBOAFL-GOSISDBHSA-N	538.066	3.211	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc2c(c1)OCCO2	225322276	YLSFPRNRAIWMLF-UHFFFAOYSA-N	551.687	3.207	0	40	KGAB	
S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(N2CCOCC2)cc(N2CCc3ccccc3C2)n1	226014735	ODQMYPQMTAUNIB-UHFFFAOYSA-N	518.643	3.134	0	40	KGAB	
CCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C(C(=O)OC)=C[C@]2(Br)[C@H]2C(=O)N(c3ccccc3OCC)C(=O)[C@H]12	245232332	SPYWZTMYLFFYMB-GFDLAQRESA-N	623.456	3.272	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260751259	QAAYVNGOZKWEEW-QGZVFWFLSA-N	526.055	3.065	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260771405	WGPYRIODQDIASF-QGZVFWFLSA-N	587.480	3.008	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260799302	PTRMRBWAVORDHJ-LJQANCHMSA-N	519.664	3.110	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260873246	FLDZAWABJRHBFU-OAQYLSRUSA-N	503.665	3.268	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	261012122	UNEAQAWJJRRAKJ-UXHICEINSA-N	519.664	3.192	0	40	KGAB	
Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCCN3CCOCC3)CC2=O)cc1	408579779	OWYMBXLVHKQWDK-OAQYLSRUSA-N	587.515	3.275	0	40	KGAB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(OCC(=O)O)c(OC)c3)C2=O)cc1	409238948	XKAAAMVRLHDCEY-RQZCQDPDSA-N	506.920	3.496	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(I)c(O[C@H](C)C(=O)OC)c(I)c3)C2=O)o1	409399516	JMJLIBMQTYGQCG-IIBSKXHVSA-N	680.189	3.309	0	40	KGAB	
CC(C)c1ccc(OCCNC(=O)[C@@H]2CC(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3COc3ccccc3C(=O)N2)cc1	643578152	IAUUEMPOZWKPAA-RSRUXJMGSA-N	578.710	3.018	0	40	KGAB	
COc1ccc(NC(=O)CN2CCC[C@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)cc1Cl	2037879783	PWCYQAOTBLFFSU-MUUNZHRXSA-N	541.048	3.254	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC)cc1	627984	KBLXIQCKFDJEIA-AFHVAHMMSA-N	557.422	3.105	0	40	KGAB	
Cc1cccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c12	6444097	UXURWWFAKZVBOH-RUZDIDTESA-N	527.560	3.151	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1	6601454	HHLSJGIUXPPCAR-KNQAVFIVSA-N	541.605	3.045	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1	6904147	XICQSWNVALIQBJ-HFZDXXHNSA-N	547.637	3.345	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3cc(C)ccc3OC)n2)cc1OC	12705098	KFOSBIHFKQANRO-UHFFFAOYSA-N	522.606	3.156	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)cc2)C[C@H](C)O1	13096043	IOIZWMXJOUBCTI-GJZGRUSLSA-N	509.510	3.336	0	40	KGAB	
CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)C1=O	14167158	QDESFZIPWRSJBT-VWLOTQADSA-N	518.611	3.431	0	40	KGAB	
Cc1ccc(C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1S(=O)(=O)N1CCCCC1	38140433	OFEGQHROWPOVOP-UHFFFAOYSA-N	529.036	3.022	0	40	KGAB	
CCc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1)S(C)(=O)=O	59883269	KTNMMGBARZWVIF-UHFFFAOYSA-N	547.655	3.472	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2)cc1OC	60028744	QYUMULHESQZOFH-UHFFFAOYSA-N	583.648	3.129	0	40	KGAB	
O=C(CN1N=C(c2nc(-c3ccccc3)no2)CCC1=O)Nc1ccc(I)cc1	71328311	QGRUVCJLXQBFAK-UHFFFAOYSA-N	501.284	3.306	0	40	KGAB	
COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2ccc(F)cc2)cc1	97985094	MSKBOXGDSPENHO-UHFFFAOYSA-N	640.719	3.097	0	40	KGAB	
O[C@H](COc1ccccc1)CN(CCN(C[C@H](O)COc1ccccc1)C[C@@H](O)COc1ccccc1)C[C@H](O)COc1ccccc1	98003545	HCUDPSKBBAXQAJ-GZXHTMMISA-N	660.808	3.350	0	40	KGAB	
C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2	105484523	HOJJNIGKJGIKPS-GLCHGYBISA-N	538.626	3.287	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCc3nc4ccccc4[nH]3)c(=O)cc1[C@@H](NC(C)=O)CC2	108447511	ASOYTTYGBOPPMB-NRFANRHFSA-N	571.634	3.468	0	40	KGAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	111474739	MBOTVKUWIDIJMM-ZZODWALSSA-N	563.426	3.180	0	40	KGAB	
CCOC(=O)C(C(=O)OCC)[C@@H](c1ccc2c(c1)OCO2)N1CCN([C@@H](c2ccc3c(c2)OCO3)C(C(=O)OCC)C(=O)OCC)CC1	150369564	OMVHJGVRUBJYAA-RNPORBBMSA-N	670.712	3.029	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223422426	FUPWOAUEKPPUQV-SANMLTNESA-N	539.654	3.453	0	40	KGAB	
CCOc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	224718546	SPFXTSGIKZDULU-UHFFFAOYSA-N	583.707	3.446	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224921404	JPXYIAKBLGXIBC-VWLOTQADSA-N	533.691	3.440	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224921996	QUBNGJNGLAPQAB-QFIPXVFZSA-N	507.628	3.180	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	225480789	ZORFWSZRXZZSIU-OAHLLOKOSA-N	530.872	3.340	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCCO2	260921081	SSRDWSLAUCIYHI-OAQYLSRUSA-N	531.675	3.112	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1OC	409053202	MTDWNSLREPIZRA-UHFFFAOYSA-N	508.040	3.107	0	40	KGAB	
COc1ccccc1NC(=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	409389386	YMUUUETYFMIFJT-KAYWLYCHSA-N	639.566	3.037	0	40	KGAB	
CCc1nccn1CCCOc1ccc(CN2CCN(C(=O)COC)C[C@@](O)(COc3ccc(F)c(F)c3)C2)cc1OC	585274971	SKYMGKMWTVCIHG-WJOKGBTCSA-N	602.679	3.302	0	40	KGAB	
COc1cc([C@H](CC(=O)NC[C@@H](c2ccc(OC)c(OC)c2)N(C)C)c2oc(C)cc(=O)c2O)ccc1O	604404244	AFYDWHVNIWXKQI-PMACEKPBSA-N	526.586	3.326	0	40	KGAB	biogenic
COc1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1S(=O)(=O)N(C)Cc1ccccc1	3295338	CITJRIYQYWPNPK-UHFFFAOYSA-N	503.964	3.360	0	40	KGAB	
COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)[C@@H](O)c3ccccc3)C[C@H]1C(=O)N2	4222706	NPDUFFNDIWBKSU-UPVQGACJSA-N	505.958	3.354	0	40	KGAB	biogenic,in-vitro
COc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)cc1OC	6075030	OQZCJFFLIPCOJI-QHCPKHFHSA-N	510.595	3.378	0	40	KGAB	
COc1cc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc(OC)c1OC	10004054	IZGLZHIADQRNCA-UHFFFAOYSA-N	500.621	3.144	0	40	KGAB	
C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1)C(=O)Nc1ccc2c(c1)OCO2	16043602	RVKPSTBESXCSSF-KFWWJZLASA-N	524.979	3.051	0	40	KGAB	
Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCCN3CCOCC3)cc12	19824240	DXOPCRGFJDTUPE-UHFFFAOYSA-N	522.671	3.473	0	40	KGAB	
C[C@@H](NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)c1ccc(Br)cc1	22250441	CYLNCMPHMJEILR-CQSZACIVSA-N	517.829	3.380	0	40	KGAB	
CC[C@H](c1nnnn1CCOC)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O	57641238	LPMMBLOQZCCEGC-JOCHJYFZSA-N	506.563	3.052	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(=O)(=O)c2ccccc2)c1	59852493	GUQXVGIFBOGSSC-UHFFFAOYSA-N	577.681	3.233	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)N[C@@H](C(=O)O)C(C)C	70699712	KNIMEWWMESSRKF-NFXZAXJRSA-N	530.625	3.394	0	40	KGAB	biogenic
COCCO[C@H]1[C@@H](O)[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@@H]1n1cc(C)c(=O)[nH]c1=O	81169134	WIPCVBQXKBWNRC-GKCWTWCASA-N	618.683	3.161	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3c(=O)n2NC(=O)Cc2ccccc2)CC1	98049288	JBXRUJITMOSXJR-UHFFFAOYSA-N	543.649	3.159	0	40	KGAB	
CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCN1CCOCC1	101397733	DXXBOJIQFPNOHW-LUXHBGHRSA-N	575.735	3.082	0	40	KGAB	
C[C@H](Sc1nnc(Cc2ccc(C(C)(C)C)cc2)c(=O)[nH]1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	102883948	TYFBQAJTSZGBOF-IBGZPJMESA-N	555.726	3.067	0	40	KGAB	
Cc1ccccc1OCC(=O)N[C@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	104150352	OWRHQOINTGJQLW-WHSLLNHNSA-N	543.904	3.342	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222448596	DUMSKJMNTJNLGC-QFIPXVFZSA-N	506.644	3.079	0	40	KGAB	
COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccccc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1	222706834	CUPQCNNBUSWOFJ-HSZRJFAPSA-N	537.682	3.233	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	222944211	BKGSCEZSNFZAMX-HXUWFJFHSA-N	503.665	3.260	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223128497	UOLNYOBZTWGSEG-NRFANRHFSA-N	545.702	3.379	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223256162	JEALLASOCDERKK-IBGZPJMESA-N	507.628	3.242	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223269729	GSYXELJQJXJMKT-LJQANCHMSA-N	544.457	3.432	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223438184	RVVGKPBVDACSRX-NRFANRHFSA-N	503.665	3.412	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C(=O)NCCCO)c2ccccc2)cc1	223517720	LLIKZFSEFIHVSC-LJAQVGFWSA-N	567.708	3.195	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223607820	RUHBHURNZXPQNF-NRFANRHFSA-N	519.664	3.192	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223894153	RPQXYUCVQPJCBQ-CQSZACIVSA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223983821	MPLKDSWDQUNUJX-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224246373	NSDSRAJJNBUHPX-NRFANRHFSA-N	571.481	3.309	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	224397013	FTMXLRHGJWZEDB-UHFFFAOYSA-N	628.611	3.361	0	40	KGAB	
O=C(COc1ccc(Br)cc1/C=c1\sc2ncnn2c1=O)Nc1ccccc1C(F)(F)F	256055541	KFURPQSDEBZAQI-PXNMLYILSA-N	525.306	3.498	0	40	KGAB	
Cc1ccnn1CCC(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)CC1	257227934	FRPJXSBVMKVTFK-UHFFFAOYSA-N	502.059	3.087	0	40	KGAB	
Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(OCCN4CCCC4=O)cc3)C2)c2cnccc2n1	257250566	JNAVVBGRXTWEOD-GDLZYMKVSA-N	517.630	3.043	0	40	KGAB	
COc1ccc(-c2nnc(CN(C)C(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)o2)cc1OC	408714864	XWFCGRAIZFPMJX-GOSISDBHSA-N	520.995	3.219	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@@H]1c1cccs1	408858120	MHQJPYSTWQASBS-XYSGSMRZSA-N	564.483	3.052	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)c(C)c3)C2)cc1OCCn1ccnc1	585281229	HNLJJNVDSVNBIW-LJAQVGFWSA-N	522.646	3.062	0	40	KGAB	
COc1cc([C@H](CC(=O)NC[C@H](c2ccc(OC)c(OC)c2)N(C)C)c2oc(C)cc(=O)c2O)ccc1O	604404250	AFYDWHVNIWXKQI-VQTJNVASSA-N	526.586	3.326	0	40	KGAB	biogenic
O=C1N[C@H]2CCN(C(=O)C[C@@H]3CCCCO3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037957028	SFZYOCSVFONSME-LGTXBLIGSA-N	537.701	3.153	0	40	KGAB	
CC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1	2095149	UIZBDNLQEIRAGG-SLSDLSHTSA-N	513.598	3.185	0	40	KGAB	biogenic
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(Br)cc3)[nH]c2=O)cc1OC	2712611	INTGCCJCWNIOFM-UHFFFAOYSA-N	534.392	3.115	0	40	KGAB	
COc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2)cc1	6134238	ZRQFEJYAZLNSBS-JOCHJYFZSA-N	525.631	3.392	0	40	KGAB	
COc1ccc(OC)c([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)c1	6924640	WNQSAWSNYLWRPL-HSZRJFAPSA-N	567.624	3.017	0	40	KGAB	
COc1ccc(C2(CNC(=O)c3ccc(O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(OC)c3)CCCC2)cc1OC	8400355	VTKCBULVLGVOEO-MTKBKKHXSA-N	715.749	3.416	0	40	KGAB	
CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C[C@@H]2CCCO2)cc1)c1nc2ccc(F)cc2s1	12140798	LAQCLSKNVMEJFQ-IBGZPJMESA-N	520.652	3.443	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc5c4=O)cc3)CC2)c(C)c1	13003800	IEYNDTFXHDTORF-UHFFFAOYSA-N	516.623	3.458	0	40	KGAB	
CC[C@@H](c1nnnn1CCOC)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	57641347	OJIUKFGLQSHKNQ-QFIPXVFZSA-N	508.554	3.225	0	40	KGAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1	95570517	VDVWCQZRWRGTRE-PMACEKPBSA-N	547.674	3.371	0	40	KGAB	
O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	97980442	AXYNQGQHFKUGQM-CAOOACKPSA-N	538.592	3.099	0	40	KGAB	
CCOC(=O)CN1C(=O)S/C(=C/c2cc(I)cc(I)c2O)C1=O	205696421	SHZONGATXCIIBS-ONNFQVAWSA-N	559.119	3.201	0	40	KGAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NCc2ccccc2)cc1	222937021	ALGCLTVPGKFTGR-QFIPXVFZSA-N	523.655	3.191	0	40	KGAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)c2cnc3sc4c(n3c2=O)CCCC4)c2ccccc2O1	223041376	OYPNVVNGWKWYQU-QFIPXVFZSA-N	500.580	3.359	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223389509	SMIXQYOAAGOEAY-FQEVSTJZSA-N	516.447	3.321	0	40	KGAB	
CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1	223872637	KWKBKGPFFHAZRS-OAQYLSRUSA-N	539.676	3.062	0	40	KGAB	
COc1ccc(/C=C(/C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2)cc1	224432560	YGJZJFGYTHUJCO-SZXQPVLSSA-N	522.623	3.452	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCOCC2)cc1)c1cccc(C(F)(F)F)c1	224581883	ZHEDTQQFZIYYBC-UHFFFAOYSA-N	513.582	3.400	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224726161	OVFRCTMGEBWVSV-QGZVFWFLSA-N	557.486	3.143	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224922083	QHTYGDLVCSOORF-QHCPKHFHSA-N	507.628	3.180	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225372470	QYQHKAXLTQRBGA-XMMPIXPASA-N	519.664	3.194	0	40	KGAB	
CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CCCN(S(=O)(=O)c3cccc(F)c3)C2)CC1	257323624	WLEGPUJDWRYRTF-VWLOTQADSA-N	524.058	3.493	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260738478	ARHOPPIWCIVHDY-LJQANCHMSA-N	519.664	3.192	0	40	KGAB	
Cc1cc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)ccc1Br	408572956	AUHCFKIRWMHGFL-DYESRHJHSA-N	530.419	3.423	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C	408594399	QHAWLSQAWJDYFY-UHFFFAOYSA-N	520.604	3.427	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Cc2ccccc2)cc1	409065899	VEFCYJYXZDVYGL-UHFFFAOYSA-N	521.639	3.259	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	409158596	UDLMPDDLJLEMCM-MFISQUFLSA-N	605.713	3.207	0	40	KGAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)cc1OCCn1ccnc1C	585282095	XSDUYZHCUUKCKR-UIOOFZCWSA-N	502.011	3.309	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(COC)cc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643585206	SMSVFURTWOQPAS-KYJUHHDHSA-N	614.743	3.387	0	40	KGAB	
COCC(=O)N1C[C@H](CC(C)C)N(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2C)CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)C1	643913167	IOHUMKYUMBRYIO-JFDDVIPUSA-N	712.914	3.304	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(F)F)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	997623	IVOBPAZOPKGVFW-FNGUVFISSA-N	500.523	3.408	0	40	KGAB	
CC(C)(C)NC(=O)[C@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2	6074778	KGLAQMWSTWHXMQ-NRFANRHFSA-N	534.598	3.337	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc(N(C)C)cc3)nn2C)c1	8635352	SXPBRHKAUOTXPX-FJIJXJHWSA-N	539.702	3.327	0	40	KGAB	biogenic,in-vitro
COc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)c1	20760795	DQOVDNNUWFTIJS-SFOWLQBLSA-N	506.562	3.385	0	40	KGAB	biogenic
Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1C	23077392	UTGVSCZPSCXPQQ-UHFFFAOYSA-N	505.662	3.127	0	40	KGAB	
O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F)Nc1ccc(Br)cc1	59671401	OGTLUUXAAJEMGM-DOTOQJQBSA-N	516.389	3.441	0	40	KGAB	
CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	59928252	KKPXMKRCVSTWGY-UHFFFAOYSA-N	537.638	3.105	0	40	KGAB	
COc1ccc(C(=O)Nc2cc(C(=O)N3CCN(C(C)=O)CC3)ccc2N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1	97985367	SMMKCIVUGKMYRH-RDGATRHJSA-N	569.662	3.037	0	40	KGAB	
COc1ccc2c(C)c(CC(=O)NC[C@H]3CC[C@H](C(=O)NCCCCCC(=O)O)CC3)c(=O)oc2c1	101372980	VULDHLJBXOJOSQ-KDURUIRLSA-N	500.592	3.336	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSC(=S)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)cc2)n1	113481179	YYDZGBKPWXZFAK-RTBURBONSA-N	584.749	3.132	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223000499	XTQNULVPDQWKEA-KRWDZBQOSA-N	510.454	3.077	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223062602	VNSFNCHEBUMRQW-HXUWFJFHSA-N	519.664	3.112	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223190980	MRBGVOBDSDYSLP-IRXDYDNUSA-N	550.475	3.316	0	40	KGAB	
CCOCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223508975	NDRLFPLDRBCOBS-YTTGMZPUSA-N	639.771	3.408	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224446455	BYGJVNLHHLQRFU-NRFANRHFSA-N	503.665	3.431	0	40	KGAB	
COc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)s2)cc1	225450233	LBBTTXQJPYJKRI-UHFFFAOYSA-N	508.025	3.056	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261030528	XBLMAJRUVIESGL-CVDCTZTESA-N	506.644	3.161	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Br)c1OCC(=O)O	409096313	JNZNCHFJWHVIDC-RQZCQDPDSA-N	532.347	3.151	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409099009	RIFQKAHHRYTIRF-XXMKCSCWSA-N	521.639	3.129	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	409118952	RKOAKINTKGLUCZ-RKKARLDVSA-N	598.475	3.209	0	40	KGAB	
O=C(CN1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O)Nc1ccc(Cl)cc1	409164482	JEUYFIXRQGLXDO-DEDYPNTBSA-N	515.975	3.253	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1	409331317	AMMIXTBYKSREKM-HZHYMEEXSA-N	525.586	3.337	0	40	KGAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1O[C@@H](C)C(=O)OC	409400899	UWSJCABNMFLEIB-PFSWGADMSA-N	506.895	3.152	0	40	KGAB	
CCc1nccn1CCCOc1cccc(CN2CCN(C(=O)COC)C[C@@](O)(COc3ccc(F)c(F)c3)C2)c1	585274825	OTAFUSNQGGOXLU-SSEXGKCCSA-N	572.653	3.294	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCc2ccccc2)NC(=O)c2ccccc2OCCCCCCNC1=O	1615154899	GSVIJYNRTPIROZ-DQEYMECFSA-N	536.673	3.091	0	40	KGAB	
COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)CSc1ccc(Br)cc1	3222139	IHDRMVABQRVKEF-UHFFFAOYSA-N	501.424	3.209	0	40	KGAB	
O=C(COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCCO2	3245772	OMZNTAGAQSTDFG-UHFFFAOYSA-N	537.550	3.150	0	40	KGAB	
COc1ccc(C)cc1-n1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2sc(C)c(C)c2c1=O	3450660	YMUMKGYPOOFCMY-MRXNPFEDSA-N	521.686	3.119	0	40	KGAB	
Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c(=O)n(-c2ccccc2)n1C	6343436	JXVMYRNYXZPCPB-LJQANCHMSA-N	592.630	3.240	0	40	KGAB	
Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(NC(=O)c4ccccc4)C3)cc2)cc1	8927400	RQADWJYXNKCJQL-JOCHJYFZSA-N	500.507	3.134	0	40	KGAB	
Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1	19823695	VHBBWUISSHKCDX-UHFFFAOYSA-N	508.644	3.164	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	20495353	DSEIVEBLKIZEEP-UHFFFAOYSA-N	500.602	3.228	0	40	KGAB	
COc1ccc(CN2CCN([C@@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)cc1	22870159	WLHXMVIKUBCRSX-LSYYVWMOSA-N	543.672	3.226	0	40	KGAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(Cc3ccccc3)C4)cc2)C[C@@H](C)O1	97963484	BZCJKXSMWICACX-RTBURBONSA-N	568.721	3.456	0	40	KGAB	
COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2F)cc1	100337588	XJEWNPGFCWHHDO-ZBLYBZFDSA-N	545.571	3.427	0	40	KGAB	
COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)N[C@H]3CCS(=O)(=O)C3)CCCC4)no2)cc1OC	101429698	MLPABBIUTIMNQS-HNNXBMFYSA-N	545.639	3.468	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(N)=O)cc3)cc2)cc1Cl	222733569	HTDQBIUXDOJMDF-UHFFFAOYSA-N	503.964	3.195	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1	223891775	YNAUQLJSSPZDFM-GOSISDBHSA-N	508.662	3.083	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	224065414	DFRUUAJPZBJANU-IBGZPJMESA-N	545.658	3.056	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224105542	ZBSCKSRXNYMTQB-FQEVSTJZSA-N	511.644	3.130	0	40	KGAB	
O=C(COc1ccc2ccccc2c1Br)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224467075	NCKOAMYCJRCDMW-UHFFFAOYSA-N	549.443	3.197	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225238875	SCUYJBGMNVJWSK-ROUUACIJSA-N	503.596	3.082	0	40	KGAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225347973	ZENGAFBABQXWDX-XMMPIXPASA-N	541.670	3.486	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	225424010	VBEHPHNMMZDFFG-ZDUSSCGKSA-N	523.936	3.427	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225605675	XXXMVLVRDFXKIV-HNNXBMFYSA-N	544.457	3.430	0	40	KGAB	
CN(CC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCOCC2)C1)C1CCCC1	257330211	XNKABHYEQHCKCI-CVDCTZTESA-N	522.484	3.168	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260809192	RLUJZTCQIXVYNY-HXUWFJFHSA-N	529.659	3.356	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	261010386	UFXIJMGDDNKJSU-SFTDATJTSA-N	503.665	3.410	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(I)c1OCc1ccccc1F	408549684	WYVLTWZVQAJKNT-RQZCQDPDSA-N	554.312	3.474	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)CC1	408554771	DGSOIEJNFCWOKE-UHFFFAOYSA-N	508.040	3.251	0	40	KGAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c(Cl)c1	408627244	YSECYNRDATVWQO-UHFFFAOYSA-N	512.968	3.009	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1C(=O)N1CCOCC1	408693454	VIPNXDAJAHQHDK-UHFFFAOYSA-N	559.666	3.386	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)N5CCCC5)cc4)c(=O)n32)cc1	409162265	ZEVSLYNQQGVWJE-GKKFRVOYSA-N	575.687	3.197	0	40	KGAB	
COc1cc(C(=O)O[C@H](C(=O)Nc2ccc(F)cc2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O	409384574	CVALVMWMRKWYEE-IZZNHLLZSA-N	627.530	3.168	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCn3cc(Cl)cn3)cc2)C[C@@](O)(COc2ccc(C)cc2)C1	585281352	YWXQBFFYTFUOAE-NDEPHWFRSA-N	543.064	3.025	0	40	KGAB	
Cc1nc(NC(=O)CN2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)sc1C	1615127593	SJNLMECMNLPNPR-UODIDJSMSA-N	579.767	3.379	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@@H]1c1ccc(OC)cc1	2784072	GFFXENPVCVBNBC-LWUPDDLQSA-N	514.607	3.219	0	40	KGAB	
CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1	6511789	OUGRCMSHVVADEB-NDEPHWFRSA-N	581.693	3.467	0	40	KGAB	
Cc1ccc(C)c(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC2CCCC2)c1	8677116	IGWBVVDVDWVXTO-ZQPBCWQSSA-N	527.643	3.200	0	40	KGAB	
O=C(COC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1ccccc1)Nc1ccccc1	8693807	RBOIWCBJNIHPBQ-DEOSSOPVSA-N	547.564	3.425	0	40	KGAB	
CC(C)C[C@H](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	8964499	YNIFGNHTUBRHLX-PCVBXPLGSA-N	507.580	3.267	0	40	KGAB	biogenic
O=C(CN1CCN(c2ccc(O)cc2)CC1)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O	12539108	TYRCPEJAQKXDKS-QNGOZBTKSA-N	501.008	3.020	0	40	KGAB	
COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccc(Br)cc2)c1	16960672	ZOLQAPDYIMJFSU-UHFFFAOYSA-N	500.378	3.298	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	59418379	UHORZCCEGHEPIK-VMOHIOPYSA-N	514.987	3.175	0	40	KGAB	
Cc1ccccc1N(C(=O)Cn1nnc(-c2cccs2)n1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(O)cc1	100329935	ZNCNHRXONTXOON-BWKNWUBXSA-N	532.626	3.485	0	40	KGAB	
COC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)o2)sc(C(C)=O)c1C	100378511	JOCUHBGGDHXXLX-UHFFFAOYSA-N	524.602	3.198	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	100767803	CZYPDOIYVLOYOZ-KEBMYNNESA-N	527.396	3.290	0	40	KGAB	
O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2	101338617	ZGLIELMHMJYRDT-AKKJASCUSA-N	538.535	3.199	0	40	KGAB	
O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1	102914609	HRCRSPYIFAUGGI-UHFFFAOYSA-N	526.977	3.325	0	40	KGAB	
C[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1	103000978	UEPKOWIUYADOIV-AWEZNQCLSA-N	531.534	3.082	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NCCSc1nc(-c2ccccc2)n[nH]1	222652314	YVQMSHVJGNJCRE-UHFFFAOYSA-N	523.640	3.238	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1S(=O)(=O)N1CCCCC1	222720887	UPCWNZSWFUPYEZ-UHFFFAOYSA-N	572.090	3.428	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	222879313	JAKCDRMAZYTDRN-OAQYLSRUSA-N	539.654	3.105	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](c2ccccc2)N(Cc2ccc(F)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223468925	DEJOHDBZMYOENX-SANMLTNESA-N	527.618	3.112	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	224065500	CLCRSODLVITCHX-FQEVSTJZSA-N	559.685	3.099	0	40	KGAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224312329	JJEVSYGPSQSGFB-VWLOTQADSA-N	569.655	3.487	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(C)c(Cl)c2)cc1	224440404	ZDOBJQQEXJSIML-UHFFFAOYSA-N	622.165	3.368	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224671273	XJGFCEGIEREJMX-LJQANCHMSA-N	535.638	3.085	0	40	KGAB	
COc1cccc(OCCNC(=O)c2ccc(CN(c3ccc(OC)cc3OC)S(C)(=O)=O)cc2)c1	224712880	BOAQAGNCKBVMDO-UHFFFAOYSA-N	514.600	3.487	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	225399934	NEUSXOAWNHVBDQ-QHCPKHFHSA-N	503.665	3.357	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225687281	WPWVJSLXEPQQCT-SFHVURJKSA-N	524.481	3.200	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)c1	226052799	ZFENBFYOICRCSJ-UHFFFAOYSA-N	566.101	3.437	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc(C(=O)OC)c1	408610121	NTMRNXCZPLIAAS-UHFFFAOYSA-N	556.593	3.107	0	40	KGAB	
COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cc(Br)c(I)o3)C2=O)cc1	408951839	KGSFQEFSTGGVKV-QPEQYQDCSA-N	546.115	3.187	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1ccc(SC)cc1	409121924	ZDJHSADQOKKOTD-SADKCHQCSA-N	505.621	3.151	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409121979	WHXJERXUDQDIFS-HOGKFDNTSA-N	521.042	3.388	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	409151697	CWRUCZWDMJSOPN-QAYABBAVSA-N	730.634	3.214	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)CC1	409411791	LIBNUVGJIZQXTO-UHFFFAOYSA-N	500.404	3.489	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OC)c(OCCCn3ccnc3C)c2)C[C@@](O)(COc2ccc(F)c(F)c2)C1	585274984	SOMCLXVGWLVCDX-PMERELPUSA-N	588.652	3.048	0	40	KGAB	
Cc1c(C(=O)N2CCCC2)sc2[nH]cnc(=NC3CCN(Cc4ccc(OCCN5CCN(C)CC5)cc4)CC3)c12	585293697	KFKPUOOHJUAGLL-UHFFFAOYSA-N	577.799	3.360	0	40	KGAB	
CC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)Cc2cccnc2)CC(=O)N1	643557408	ZRHICCYYMJGYLV-NRFANRHFSA-N	501.027	3.240	0	40	KGAB	
CN1CC(=O)N(C)[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(Cl)cc2)CCC1=O	643569645	NRFQCANCBJSYCL-NAKRPHOHSA-N	621.134	3.334	0	40	KGAB	
CC(C)c1nnc(CCC(=O)N2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)o1	1615105739	CODHYANAGRBMJP-UODIDJSMSA-N	577.726	3.333	0	40	KGAB	
COc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2)cc1	6134560	ZRQFEJYAZLNSBS-QFIPXVFZSA-N	525.631	3.392	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OCC)cc2)cc1	6601720	KITHQCFEJKENLK-ZJSXRUAMSA-N	567.668	3.305	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ccc(C)c(S(=O)(=O)N(CC)CC)c3)c2c1	8693924	PKZYRHFEKYGKNJ-UHFFFAOYSA-N	548.687	3.150	0	40	KGAB	
Cn1c(O)c(C(c2ccc(Cl)cc2Cl)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	9459285	WYZDJUQKSKAMSN-UHFFFAOYSA-N	501.417	3.118	0	40	KGAB	
COc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCOCC1	12529348	INRBVTHARWNHTH-QHCPKHFHSA-N	520.611	3.306	0	40	KGAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)c(=O)[nH]c1=O	38140311	RNQPZUBSBZGQOM-UHFFFAOYSA-N	541.674	3.355	0	40	KGAB	
Cc1ccc(N(C(=O)[C@@H]2N3C(=O)C[C@@H]3S(=O)(=O)C2(C)C)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1	70707706	FHUWNMHGDNWYME-NXCFDTQHSA-N	553.681	3.358	0	40	KGAB	biogenic
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc1	100272860	OEDDPMQVAZJPNE-OFNKIYASSA-N	537.642	3.133	0	40	KGAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@H](C)n4nc(C(F)(F)F)c(Cl)c4C)[C@H]3SC2)s1	100991023	ZTQOKUYLKZQROV-MWTRNUEPSA-N	583.039	3.116	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	222516953	FQVMIADOCMWWLN-HYBUGGRVSA-N	503.665	3.492	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222819942	XOAXADVNSLEMSE-KRWDZBQOSA-N	529.581	3.424	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222852914	SXQLNHKZRWOKRH-MHZLTWQESA-N	537.682	3.464	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223615613	FQQHKMQJMGZAIO-JOCHJYFZSA-N	547.674	3.302	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224558395	STYVORMYQKFNMJ-DEOSSOPVSA-N	548.681	3.313	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224987846	UKRHBMWIIOGDTD-QZTJIDSGSA-N	510.056	3.447	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225026424	NMUXSZRQNKBTGE-VQTJNVASSA-N	519.664	3.110	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225569634	USDCSIGPJOOBFT-RBBKRZOGSA-N	503.665	3.492	0	40	KGAB	
COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)cc1	408662633	XEJVMTGNIQBQMK-INIZCTEOSA-N	503.349	3.387	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)c1cc(C)cc(C)c1	409387655	DHKWQGSWERSFTH-UHFFFAOYSA-N	517.629	3.102	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409388618	MUZDGGUYWXNXBD-ZXYOZABUSA-N	599.690	3.277	0	40	KGAB	
CCCc1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C(C)C)NC(=O)C2)no1	643556778	QNHCJEOUAYNIRV-OAQYLSRUSA-N	505.015	3.466	0	40	KGAB	
COc1ccccc1OCCCN1CCN(CC(=O)N2CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(=O)c3ccccc3F)C[C@H]2CC(C)C)CC1	643586667	MAHXTCBXOKPJFI-JIAGXBEBSA-N	730.919	3.154	0	40	KGAB	
Cc1ccc(-c2nnc(Nc3ccc(C(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO	2339154	FUPIBYPZVVNRAJ-UHFFFAOYSA-N	505.600	3.497	0	40	KGAB	
COC(=O)C1CCN(C(=O)CSc2nnc3n(-c4c(C)cccc4C)c(=O)c4ccccc4n23)CC1	2659253	XYZNMDDUSTWSOO-UHFFFAOYSA-N	505.600	3.154	0	40	KGAB	
Cc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)c(Br)c1	3302179	KFJRDQQJZUWZMT-UHFFFAOYSA-N	524.437	3.404	0	40	KGAB	
COCCN(C(=O)CSc1ncc(C(F)(F)F)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	3303128	IRZIKDFRYPUJRB-UHFFFAOYSA-N	543.955	3.006	0	40	KGAB	
CCCCCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(S(N)(=O)=O)cc3)C(C)=O)C2=O)cc1	6471991	ZGUGYMYZCNPIKU-XMMPIXPASA-N	515.632	3.016	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1	6601724	VDWQAKOHAONKGF-NFBKMPQASA-N	537.642	3.215	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)cc1	7060757	AGUIYLIWDLPVFW-WXVAWEFUSA-N	590.662	3.204	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1OC	12716805	XFNACYGUYBATBW-NRFANRHFSA-N	525.631	3.453	0	40	KGAB	
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3cccc(Cl)c3)CC2)cc1OC	13085474	LRBKEDCAPBKDRD-OAQYLSRUSA-N	502.999	3.217	0	40	KGAB	
O=c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cn1Cc1cc(=O)n2ccsc2n1	13163652	IPBMBEIRUWWWJZ-UHFFFAOYSA-N	518.620	3.357	0	40	KGAB	
COc1ccc(-c2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2N)cc1OC	16756108	BUHCGFGEXVRLAB-UHFFFAOYSA-N	500.325	3.448	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	19941600	NIWYADGCSUAKTA-AREMUKBSSA-N	523.597	3.320	0	40	KGAB	
O=C(c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1	44841606	MJDUUPGCRMBLHV-UHFFFAOYSA-N	520.032	3.288	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC	59651519	WORTVLKXTTXAMV-UHFFFAOYSA-N	547.655	3.242	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCc3ccc(S(N)(=O)=O)cc3)c(=O)cc1[C@@H](NC(C)=O)CC2	70700903	CZKDJTSDGKXBAP-QHCPKHFHSA-N	567.664	3.165	0	40	KGAB	biogenic
Cc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C(=O)c2snc(C(N)=O)c2N)o1	100324711	IXHOPWPKOQWWCI-QHCPKHFHSA-N	565.583	3.294	0	40	KGAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1c3ccccc3C=NN1[C@H]2C(=O)c1ccc(OC)cc1	100964536	AANUQHGLJCTRSU-WSOYEBOPSA-N	509.518	3.243	0	40	KGAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1	101389636	DGDAPPUTKJLXKK-TUAOVVRQSA-N	537.551	3.433	0	40	KGAB	
CCn1cc(C(=O)N2CCN(C3CCCCC3)CC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1	102920739	XQKLDSMYCXOWNB-UHFFFAOYSA-N	549.141	3.158	0	40	KGAB	
C[C@@H](NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)c1ccc(S(C)(=O)=O)cc1	139845846	KHCCPTLFSHTHIM-OAQYLSRUSA-N	541.695	3.088	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222647397	DXKVINUUOKXISS-NRFANRHFSA-N	503.596	3.082	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222673687	NFSCYORTFIDVCL-DEOSSOPVSA-N	616.534	3.372	0	40	KGAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	222722889	AXWCUGMTCPAGRI-MHZLTWQESA-N	551.665	3.297	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222869923	UPIZFGNJGIEQOV-HSZRJFAPSA-N	503.665	3.410	0	40	KGAB	
CCCNS(=O)(=O)c1cc(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)ccc1OC	222922323	VWHNDWPEUYIJOS-VWLOTQADSA-N	537.638	3.150	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223116137	WZFPTHSOALACNO-RUZDIDTESA-N	551.665	3.348	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224152314	JMZCSMACBYGBOI-OAQYLSRUSA-N	524.481	3.467	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224152364	JMZCSMACBYGBOI-NRFANRHFSA-N	524.481	3.467	0	40	KGAB	
COc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1	224366802	NNQXAFSSBXESME-UHFFFAOYSA-N	511.438	3.195	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224570558	AVSWRWZHZDMKFO-OAQYLSRUSA-N	526.055	3.067	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	225399499	STMKIRQEIWXPFI-QHCPKHFHSA-N	503.665	3.412	0	40	KGAB	
O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226052164	VMECCNGGJIKAKN-UHFFFAOYSA-N	547.743	3.374	0	40	KGAB	
CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]2(C(=O)NC(=O)N(Cc3ccccc3)C2=O)[C@H]2c3ccccc3C=NN12	248266597	ZOEQKGZZYIVJKO-PDTFHCFTSA-N	552.587	3.380	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260870822	FINAXCTUEBMUHO-OAQYLSRUSA-N	503.665	3.268	0	40	KGAB	
O=C(O)COc1c(Br)cc(I)cc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O	408550039	CVLPWSMUFWHNDT-AWNIVKPZSA-N	595.209	3.176	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1cccs1	408880179	DVDGBUXRHAKYKV-CFINBHSISA-N	503.989	3.233	0	40	KGAB	
Cc1cc(C)c(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c(C)c1	409123348	FUBXGCGJZFDFGH-XMMPIXPASA-N	527.668	3.314	0	40	KGAB	
CCc1nccn1CCCOc1cc(CN2CCN(C(=O)COC)C[C@@](O)(COc3ccc(F)c(F)c3)C2)ccc1OC	585273194	BADZENNNKUIVAQ-WJOKGBTCSA-N	602.679	3.302	0	40	KGAB	
Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)CCCc3ccncc3)CCO2)ccc1Cl	585286307	NWXBYLMXSBKPFX-NDEPHWFRSA-N	529.081	3.207	0	40	KGAB	
COC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCN(C)CC1	1775937460	JNUZADQZHYFJGW-JOCHJYFZSA-N	599.664	3.251	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)cc2)n1	6156068	LUKSQZFYGZHBEU-QGZVFWFLSA-N	529.644	3.259	0	40	KGAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)Nc2ccc(C)cc2)CC1	8917963	GVQUBSXHLDSMOK-RXVVDRJESA-N	520.696	3.323	0	40	KGAB	biogenic
CCOc1ccccc1-n1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2ccccc2c1=O	12660683	OABATMOCOLFSAQ-UHFFFAOYSA-N	510.597	3.163	0	40	KGAB	
COc1cc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc(OC)c1	41077574	TTWUVQXRVORNHI-UHFFFAOYSA-N	520.615	3.493	0	40	KGAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O	60028269	OZUKWEXXJGZFKF-JOCHJYFZSA-N	531.660	3.386	0	40	KGAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)Oc2ccccc21	60028733	NTVDZKWKGYYWML-NRFANRHFSA-N	522.004	3.307	0	40	KGAB	
COc1ccc([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	70704567	GHHJKYMMPLYQAF-JJLTYULESA-N	568.586	3.223	0	40	KGAB	biogenic
CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC(=O)OC)cc1	100877113	WDQYWZRVHKQLOY-IZHYLOQSSA-N	519.645	3.436	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc5c(c4)n(C)c(=O)n5C)c(=O)n32)cc1	100958307	GWWZUATXZRYHIR-IAOUMNOZSA-N	579.682	3.463	0	40	KGAB	
CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)N4CCC[C@@H](C(=O)OCC)C4)cc3)cc2)C1	101410820	BCXMYBKRMDKWPZ-SZPZYZBQSA-N	608.735	3.407	0	40	KGAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1	138854804	PBKMFNNLOCKPMU-NRFANRHFSA-N	537.613	3.472	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(I)c1OCC(=O)O	205728582	PUBXEAYBHFRQKH-VGOFMYFVSA-N	549.339	3.141	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222611969	WKARNHPYBDVQAI-IBGZPJMESA-N	603.669	3.219	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222806589	DNLJMGZZQRYBQN-SFHVURJKSA-N	509.072	3.285	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223053696	ANOFIDPSUCNZLP-GOSISDBHSA-N	524.481	3.385	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223645883	WXYHKLGGZDUYQZ-JOCHJYFZSA-N	549.690	3.201	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223747103	SGKSCWHJONJSOS-MHZLTWQESA-N	553.681	3.246	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	223994676	JEXRMWKYWBDEEQ-OAQYLSRUSA-N	503.665	3.412	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1	224242604	YDPVLQPWKJQOEI-UHFFFAOYSA-N	538.047	3.200	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224935030	PSGLNPXCBWZZKH-QHCPKHFHSA-N	536.670	3.027	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225205286	LRJNBMNQFFMQGU-OAQYLSRUSA-N	540.082	3.457	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225703058	WXJVGVDJQVTSLF-QGZVFWFLSA-N	568.490	3.133	0	40	KGAB	
Cc1n[nH]c(SCCNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)n1	226005444	FQULNCAATFKEMJ-UHFFFAOYSA-N	538.493	3.018	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1Cl	226047462	GKESEPLMDGEUKB-DEOSSOPVSA-N	544.029	3.080	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	250400085	XVEALOKKUBXROC-ABSDTBQOSA-N	504.605	3.221	0	40	KGAB	
CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@H]3[C@H](O)[C@@]4(C)O[C@@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6[C@]4([C@H]35)[C@@H]12	252694726	OVZIMEDUADJHPN-ZGKZJSHQSA-N	512.643	3.014	0	40	KGAB	biogenic
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC[C@H]2CCCO2)cc1	260714563	CZGAVDBNNYCYTB-IHLOFXLRSA-N	593.746	3.392	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	260994749	QQHVTAWTQFAPNL-WOJBJXKFSA-N	503.665	3.356	0	40	KGAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)cc(C(=O)OC)c1	408585518	YZQHOSBLWDTTSS-UHFFFAOYSA-N	526.567	3.064	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)ccc1OC	408940135	JEELSUIGVJBTDR-RVEICJNFSA-N	538.622	3.223	0	40	KGAB	
CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n21	409012157	HUWWJYMXBFIZRR-MKWGYRPRSA-N	582.675	3.239	0	40	KGAB	
CCOC(=O)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCCOC)=C(C)N=3)cc1	409012987	JNJJQFMSVRFXJO-OGRZUZBBSA-N	564.660	3.389	0	40	KGAB	
COC(=O)c1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2ccc(C)c(C)c2[nH]c1=O	885183	XHLAOCIYJNAYGH-UHFFFAOYSA-N	508.644	3.463	0	40	KGAB	
CC[C@H](C(=O)NCCC(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cccc(OC)c1	6821179	BJYCBMUZTPZDRT-JOCHJYFZSA-N	524.622	3.340	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)c1	12598890	SELXGABGFNDDHT-QFIPXVFZSA-N	524.039	3.307	0	40	KGAB	
CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)N1CCN(c2ccccc2)CC1	13134610	ZHFNOHHGEVATJV-UHFFFAOYSA-N	527.577	3.387	0	40	KGAB	
CCc1cccc(C)c1NC(=O)COC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2	14357141	OISYQNPSOJRBHL-UHFFFAOYSA-N	504.605	3.349	0	40	KGAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2cccc(OC)c2)CC1	20080909	YOCMCTWLSFTUQJ-RUZDIDTESA-N	531.617	3.309	0	40	KGAB	
C[C@@H](NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	22341558	CNHOZXWUEVVNJS-GFCCVEGCSA-N	512.959	3.406	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCCO5)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	79210011	BLRBRAOBLXHYAY-QMVABORWSA-N	640.594	3.083	0	40	KGAB	
CC(=O)N[C@H]1[C@H](Sc2nnc(COc3ccc(C)cc3)n2C2CCCC2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	101575258	DAXZWJMEKUNRCD-PLPYLBSESA-N	618.709	3.029	0	40	KGAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(OC(F)F)cc2)C1=O	103139587	KMFIOTPYILHHNO-HHHXNRCGSA-N	562.570	3.328	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3cc(OC)c(OC)c(OC)c3)C2)cc1C	222588548	BTZRRAOAEXMVAZ-HXUWFJFHSA-N	520.648	3.479	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223001670	SOHIIPRGEGDTLI-HNNXBMFYSA-N	530.872	3.422	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223251721	YVZMXFCJPFHOSX-RUZDIDTESA-N	551.665	3.266	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223434570	AXDORLVVPDVDEW-DEOSSOPVSA-N	555.628	3.097	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223440010	MJRROCSIVYBKKE-VWLOTQADSA-N	569.680	3.461	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223653103	LPOQHRDLOSSRPN-QGZVFWFLSA-N	510.454	3.077	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224023645	ZONCCDBARHYNQM-MRXNPFEDSA-N	515.554	3.033	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224325963	BTEQLPAFXFVXPL-FQEVSTJZSA-N	526.055	3.067	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225116686	HBPYCSZZJSBDBW-WOJBJXKFSA-N	517.648	3.212	0	40	KGAB	
O=C(NC[C@H]1COc2ccccc2O1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1	225268633	IECPJAYZIHILHV-SBUREZEXSA-N	500.960	3.253	0	40	KGAB	
Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(Cc2noc(C(C)C)n2)cc1	226053651	FKNXESPBCGHCOW-UHFFFAOYSA-N	514.604	3.131	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260727264	IVCSVZPTACTBJY-OAQYLSRUSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260779251	KCLPOLDDKWWTDR-GOSISDBHSA-N	505.612	3.076	0	40	KGAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1	408626299	WDTRBLMVGORJEA-IBGZPJMESA-N	555.653	3.478	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)cc2)c(OC)c1	409025639	VKDZJEFGXJMSGF-UHFFFAOYSA-N	508.574	3.323	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Cl)c1OCC(=O)O	409037404	CFIXFVPVABPWSG-JPFXZVHCSA-N	557.024	3.314	0	40	KGAB	
COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)N5CCCC5)cc4)c(=O)n32)c1	409168665	NYYSCVIEWNFQOU-CWJUKMOQSA-N	605.713	3.205	0	40	KGAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(NC(C)=O)cc3)cc2)cc1OC	409198736	DRPZLIQIFQUADP-UHFFFAOYSA-N	527.599	3.201	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(F)cc2)c1	409386958	OZWVLRMADXDFQC-VXKWHMMOSA-N	511.458	3.317	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)Cc2ccc(Cl)cc2)cc1	658344	VRSSBWDCMZUTNA-UHFFFAOYSA-N	508.021	3.125	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(F)F)c(=O)n2[C@@H]1c1ccc(OC)cc1	1080124	HJHVOPCXFWTPTG-CNSVBDKNSA-N	500.523	3.408	0	40	KGAB	
CCc1sc2nc(SCC(=O)N(CC)[C@@H]3CCS(=O)(=O)C3)n(-c3cccc(OC)c3)c(=O)c2c1C	3362508	ULTNFJMWJPRHAT-QGZVFWFLSA-N	535.713	3.454	0	40	KGAB	
COc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NCc4ccc5c(c4)OCO5)nnc23)c1	3373157	LBNKMZSFOBCOCA-UHFFFAOYSA-N	515.551	3.179	0	40	KGAB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)NCC(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	9033629	QQJIMUGEOPHCDF-KEXYTXGLSA-N	541.689	3.028	0	40	KGAB	biogenic
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)CC2)cc1OC	12536753	XKDKUXCUSDHATA-UHFFFAOYSA-N	524.039	3.233	0	40	KGAB	
Cc1ccc(C)c(N(C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC2CCCC2)c1	12709621	IGWBVVDVDWVXTO-WYLSIVMYSA-N	527.643	3.200	0	40	KGAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NCc1ccc(Cl)cc1	13112817	IJXYMHJGNRMFOA-UHFFFAOYSA-N	500.020	3.423	0	40	KGAB	
O=C(Nc1ccc2c(c1)OCCO2)N1CCN(Cc2cc(=O)n3nc(-c4cccs4)sc3n2)CC1	35447162	IRDXNAAVJYIYJM-UHFFFAOYSA-N	510.601	3.000	0	40	KGAB	
O=C(CN1N=N[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]21)Nc1ccc(Br)cc1	102001557	GSNKBBNTKMHZDV-JKSUJKDBSA-N	507.142	3.144	0	40	KGAB	
O=C(CNc1ccccc1C(=O)NCc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	103006891	VWXCJBNVFTUZHK-UHFFFAOYSA-N	543.045	3.342	0	40	KGAB	
COc1ccc(Oc2coc3cc(O[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)ccc3c2=O)cc1	103692521	MRKBUKQVEVNIGL-VQXQMPIVSA-N	614.556	3.056	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	222658201	JIUNEJUDFVDQBS-HNNXBMFYSA-N	500.448	3.485	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	223411966	VTYKULGMGFKODT-QHCPKHFHSA-N	503.665	3.412	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223814553	OYVGYZUZSKNASH-JOCHJYFZSA-N	535.638	3.087	0	40	KGAB	
Cc1ccc(N(CCCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1C	224381900	MIRGCWJMZCJXKK-UHFFFAOYSA-N	551.731	3.219	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224889612	COXOAMOUBCIPBW-QHCPKHFHSA-N	549.690	3.058	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225514517	ZPRYLEPFVABMML-HHHXNRCGSA-N	536.698	3.302	0	40	KGAB	
CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@@]2(C)[C@@H]1[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C	256113422	RAQNTCRNSXYLAH-PLQALNQYSA-N	638.883	3.296	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260744300	OEZHHBDRTSFXGU-GOSISDBHSA-N	510.056	3.365	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260920192	GNJJOJDCEOWCPO-HXUWFJFHSA-N	503.665	3.410	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260940507	IPVJKJBHJOBDPO-GCJKJVERSA-N	535.638	3.085	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	261038769	YHKNFUBUXLCOTQ-RTWAWAEBSA-N	503.665	3.492	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(Cl)c2)cc1	408583228	GOIUTWHRKSBMOT-UHFFFAOYSA-N	509.993	3.114	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)NCC(C)C)cc1Cl	408597011	VPQLYUCEDCBLNT-UHFFFAOYSA-N	514.984	3.096	0	40	KGAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	408626507	XJXFLBVAPBHGLM-UHFFFAOYSA-N	511.600	3.296	0	40	KGAB	
CC(C)COC(=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	408681101	FBCKHQSCVIYUOR-TZSGAMSQSA-N	544.604	3.400	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409165473	YNGFAMVGQPOUQU-PZDOZLBDSA-N	530.549	3.417	0	40	KGAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCCc2cccc(OC)c2)CC(=O)N(Cc2ccccc2)CC1=O	643570656	NGKPTGULCNJVEZ-LJAQVGFWSA-N	600.716	3.202	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)cc1	903886	INZXXWHGCYEOHR-OZXSUGGESA-N	530.585	3.325	0	40	KGAB	
COc1cccc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)CC2)c1	922836	UDMNRBWTERCHNV-UHFFFAOYSA-N	507.678	3.159	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	1382377	XRLWBSUCYYZGMU-MUUNZHRXSA-N	553.623	3.354	0	40	KGAB	
Cc1c(NC(=O)CCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(=O)n(-c2ccccc2)n1C	2346967	MSZUWCHCQAGUOS-UHFFFAOYSA-N	540.627	3.099	0	40	KGAB	
C[C@@H]1CC(=O)O[C@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O1	3930576	ZIOHDYUFQITWAX-FVVUREQNSA-N	646.642	3.364	0	40	KGAB	biogenic
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1OC	6074431	OGHOTYBHRUWONH-HXUWFJFHSA-N	529.594	3.283	0	40	KGAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)[C@@H](C(=O)NC1CCCC1)c1ccc(O)cc1	6600141	STWUNWOXMAYMLM-AREMUKBSSA-N	520.634	3.409	0	40	KGAB	
COc1cc(-c2ccc(NC(=O)CSc3nncn3C)c(OC)c2)ccc1NC(=O)CSc1nncn1C	8432542	GQLINJNSPRIHGH-UHFFFAOYSA-N	554.658	3.089	0	40	KGAB	
C[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](C(=O)O)c1ccccc1	8791203	NFDIIJYBVFLLLH-DENIHFKCSA-N	509.603	3.402	0	40	KGAB	biogenic
CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cc(F)ccc21	9724237	PQBZPGIZROKTKC-JSOFMQCWSA-N	521.636	3.417	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)COc3ccc(OC)cc3)ccc2N2CCOCC2)cc1	12570248	NWSVHUSSXFUNLI-UHFFFAOYSA-N	527.599	3.359	0	40	KGAB	
Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)Nc4cccc(S(=O)(=O)N5CCOCC5)c4)cc3C2=O)c1	13138264	OVFINOYHENOGQQ-UHFFFAOYSA-N	519.579	3.377	0	40	KGAB	
COc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1	14358460	MYEFCAPNUPPBOH-UHFFFAOYSA-N	517.991	3.227	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4OC)CC3)cc2c1	19940735	SISUYRGYPYGWTO-CUNXSJBXSA-N	529.645	3.176	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(O)cc3)c2=O)=N1	58840481	KMJSQOVLISNUEA-YMSBRDKKSA-N	508.596	3.301	0	40	KGAB	
NS(=O)(=O)c1ccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1	59837827	WZBNRCDDLZEQBF-UHFFFAOYSA-N	556.493	3.191	0	40	KGAB	
NS(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1	59837861	PIDMFUOSWSXKLX-UHFFFAOYSA-N	586.917	3.257	0	40	KGAB	
CCOc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)N2CCc3ccccc32)cc1	97985198	PTBFJVRTZAWCHP-UHFFFAOYSA-N	662.794	3.298	0	40	KGAB	
O=c1c2ccsc2ncn1CCS(=O)(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	98050561	IPUNKQQCXOFNCC-UHFFFAOYSA-N	530.622	3.473	0	40	KGAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(C)o2)cc1	100284039	UPZQCWOWBMURMT-QHCPKHFHSA-N	533.610	3.434	0	40	KGAB	
CCOc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	102253744	GSKKIIZTZNAZTG-GDLZYMKVSA-N	569.706	3.148	0	40	KGAB	
O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	103096791	FENORRCEBXXCAR-UHFFFAOYSA-N	552.634	3.417	0	40	KGAB	
COc1ccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	113634773	ZCMGVICTWGDXJD-UHFFFAOYSA-N	587.720	3.049	0	40	KGAB	
COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc(C(=O)OC)c1	139746010	VOLMJFOQKHZARU-UHFFFAOYSA-N	553.431	3.203	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)ccc3Cl)S(C)(=O)=O)cc2)n1	140083393	SBPUARRCINIGQW-UHFFFAOYSA-N	544.442	3.297	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222522577	OYOLOVUTLXTGNV-DEOSSOPVSA-N	533.572	3.256	0	40	KGAB	
COCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222797472	GFVGZFQUZVRCCD-HXUWFJFHSA-N	536.094	3.237	0	40	KGAB	
COc1ccc(NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)cc1S(=O)(=O)N1CCCCC1	222823672	WYGMJONJULOJGK-UHFFFAOYSA-N	527.640	3.194	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222899638	RYZTUTYMDKOVEV-JOCHJYFZSA-N	523.655	3.237	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222939185	INBHGGYWMFSQTL-SFHVURJKSA-N	529.590	3.177	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCCOC)cc1	223018939	VXSOOXOSPLNCKI-NDEPHWFRSA-N	551.709	3.320	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223049439	DXXSLLUPBNDVAF-SFHVURJKSA-N	524.481	3.385	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223601176	JLAGOCHUEKBIHZ-QHCPKHFHSA-N	519.664	3.192	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223814564	OYVGYZUZSKNASH-QFIPXVFZSA-N	535.638	3.087	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	224299161	RIHBAQHJKQPVED-UHFFFAOYSA-N	529.640	3.081	0	40	KGAB	
O=C(NCc1cccc(CN2CCOCC2)c1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1	224750718	GNEQMBVUBFOJOC-QHCPKHFHSA-N	506.068	3.030	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224858451	JXXBDXHCYHBEFB-MRXNPFEDSA-N	528.444	3.298	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224992461	WIVGCZPHUKCIBA-FQEVSTJZSA-N	529.659	3.090	0	40	KGAB	
COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	245229712	DPARYAMXKANGKR-GFXAMXPBSA-N	502.498	3.116	0	40	KGAB	
Cc1cc(OCC2(CC(=O)N3CCOCC3)CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)ccc1Cl	257208541	BMOPJOVXHPTRBU-UHFFFAOYSA-N	564.060	3.182	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260720441	GVCSFYYUQMBKHV-QGZVFWFLSA-N	540.480	3.166	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CCN(C/C=C/c2ccccc2)CC1	408589970	GNZWAGLSADUWOL-KPKJPENVSA-N	519.667	3.444	0	40	KGAB	
COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4OC)CC3)cc2)c1	408610763	VRFOIMWEDQILGG-UHFFFAOYSA-N	511.600	3.232	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409092595	XGABIPIQZWDADD-SRKIZSPNSA-N	529.412	3.275	0	40	KGAB	
CCOC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)c1	409376461	AYPOWUWXPFJQBK-FGZHOGPDSA-N	505.479	3.338	0	40	KGAB	
CN1C(=O)C2(CC2)NC(=O)CC[C@@H](C(=O)NCCc2ccc(F)cc2)NC(=O)c2ccccc2OC[C@@H]1Cc1ccccc1	643569714	BGFDFXFBTDPJEB-XCZPVHLTSA-N	600.691	3.174	0	40	KGAB	
CC(C)[C@H]1NC(=O)CC[C@@H](C(=O)N2CCC(c3ccccc3)CC2)NC(=O)c2ccccc2OC[C@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O	643575288	OMPTWEWHQFQERX-NKNKRSNTSA-N	702.897	3.109	0	40	KGAB	
CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1OC[C@H](N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	2037879775	PGUUBCFWBWXJJF-VABKMULXSA-N	534.053	3.364	0	40	KGAB	
COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC(C)=O)c(OC)c1)C(C(=O)OCC(C)C)=C(C)N=2	635753	SXZSBCVTWIBDEG-ZSJKCPIUSA-N	550.633	3.377	0	40	KGAB	
O=C(CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1C(F)(F)F)NCc1ccco1	1337521	HHOIIIHTASRKTL-UHFFFAOYSA-N	502.428	3.441	0	40	KGAB	
CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)C2(C(=O)OC3(CCCC3)OC2=O)[C@@H]2c3ccccc3C=NN12	2335957	ACCXFIARLJRVLD-VJBWXMMDSA-N	504.539	3.472	0	40	KGAB	
COc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1	6281323	GQFAUKXWUHMDFQ-VWLOTQADSA-N	515.574	3.478	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccco2)cc1	6973564	JJJPYNDTCRSVNO-QDPGVEIFSA-N	590.637	3.024	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	8454188	FSIATQUKKDBLDM-XOYGFPHKSA-N	506.580	3.284	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(C)o2)c(OC)c1	12715117	TTYRAUZTFZKQPY-NRFANRHFSA-N	529.619	3.293	0	40	KGAB	
CCOC(=O)C1=C(CSc2nnc(COc3ccc(OC)cc3)n2C)NC(=O)N[C@@H]1c1ccc(C)o1	12740727	NKUDDGXXFFRSTM-OAQYLSRUSA-N	513.576	3.268	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC[C@@H]1CCCO1	12887158	LZHWTBSLFVCYEU-CAKMRRPLSA-N	514.626	3.464	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)cc1	14138300	HTZKDZCYZUJJGR-SANMLTNESA-N	508.600	3.276	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)[C@@H]2COc3ccccc3O2)cc1	20097619	JGXJTZWUDVYVIO-WUFINQPMSA-N	537.657	3.186	0	40	KGAB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)COc2ccc(OC)cc2)c(OC)c1	26964107	HOIRLHDIOQKMLH-UHFFFAOYSA-N	511.527	3.269	0	40	KGAB	
COc1ccc(N(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	33356931	KSJKHNJEQMBFBV-KCWPFWIISA-N	581.622	3.049	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H]2[C@@H]3C(=O)N(CCC(C)C)[C@@H](C(=O)NCc4ccccc4)[C@]34C=C[C@@]2(C)O4)cc1	33940002	TXRSHIDRZUWVSK-UHSYUMOCSA-N	531.653	3.215	0	40	KGAB	
CCOc1ccccc1N1CCN(c2ncc(S(=O)(=O)c3cc(Cl)ccc3OC)c(N)n2)CC1	71771954	GSPRCBDGQDJHQG-UHFFFAOYSA-N	504.012	3.279	0	40	KGAB	
COc1cc(NC(=O)[C@H]2Oc3cc(C)oc(=O)c3[C@@H]2c2cc(OC)c3c(c2)OCO3)cc(OC)c1OC	96336047	HKGAAQPRUYJJQV-RDPSFJRHSA-N	511.483	3.243	0	40	KGAB	
CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccc(Br)cc3)c2=O)=C(C(=O)OC)[C@H]1c1ccc(Br)cc1	97968561	OMJFGQKPJUAMNP-WQJNHMDYSA-N	620.319	3.075	0	40	KGAB	
COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2ccccc2NC(=O)/C=C/C(=O)O)c1OC	113560553	PWLWASHSHGFKGH-MJAYLYEDSA-N	529.549	3.370	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222850616	FRKZABGTHTVCIO-FQEVSTJZSA-N	555.653	3.071	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222865468	PAEOWANIZRKMMQ-MHZLTWQESA-N	551.665	3.050	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223053392	RAIKCVNSGSYYKB-OAHLLOKOSA-N	560.898	3.431	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223242161	OVPMJVZWFPIFRH-DGQTTZFYSA-N	518.452	3.422	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223721110	BZPBKAGYJQWVMC-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CC[C@@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O	223882399	IVHFXWZHMMNOOD-KSSFIOAISA-N	503.042	3.174	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	224045253	IWEJCRHVGLZHFB-OAQYLSRUSA-N	503.665	3.412	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224384577	OFPHLOWJIWHXJS-UHFFFAOYSA-N	579.741	3.243	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224931692	HYNMAQWNZDMCNK-XMMPIXPASA-N	536.670	3.027	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225540230	UDSDWXSUFUFMFI-IFMALSPDSA-N	503.665	3.492	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260717374	GBLAIYISODJNHM-OAQYLSRUSA-N	503.665	3.492	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCCO2	260900813	DVRSIQWGCOOVKE-HXUWFJFHSA-N	531.675	3.254	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3OC)c(=O)n2[C@H]1c1ccccc1OC	409093929	BSCKSFLPNQSRQM-GVMLUORFSA-N	551.665	3.138	0	40	KGAB	
COc1cc(CN2CCOC[C@](O)(COc3ccc(F)c(F)c3)C2)ccc1OCCn1cc(C)cn1	585282167	YKOQFKAVKCHZSH-SANMLTNESA-N	503.546	3.200	0	40	KGAB	
CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCc2cnc([C@@H]3CCCN(S(C)(=O)=O)C3)cn2)Cc2ccccc21	643561150	AHPXBMJCZLVYLI-AREMUKBSSA-N	598.814	3.292	0	40	KGAB	
CCCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(OC(C)=O)cc2)N2N=CC=C[C@H]32)cc1	2396666	NRTHGKVIDOLOJW-VPBXCIAMSA-N	529.549	3.166	0	40	KGAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@@H]1O	4366780	UKCBMOADKGIZCV-JCUKEYOKSA-N	509.566	3.036	0	40	KGAB	
COc1ccc2[nH]c3nc(SCC(=O)Nc4ccc(S(=O)(=O)N5CCCCC5)cc4)nnc3c2c1	12498546	AQSJDRJLHBBOKN-UHFFFAOYSA-N	512.617	3.420	0	40	KGAB	
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc3nccs3)cc1)C2=O	12520842	UJEJDKPBVLHCLC-PEBXRYMYSA-N	505.622	3.019	0	40	KGAB	
CC(C)CN(C(=O)CN1CCC(Cc2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12643917	VMMMYVYWQWRPAU-UHFFFAOYSA-N	503.647	3.111	0	40	KGAB	
Cc1ccc(S(=O)(=O)NC(=O)N(O)[C@@H]2N(Cc3ccc4c(c3)OCO4)C(=S)SC2(C)C)cc1	13739580	ZXEUMYVZCIMPHY-SFHVURJKSA-N	509.631	3.452	0	40	KGAB	
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]1O	15449116	VPUNMTHWNSJUOG-SIMHPCIKSA-N	534.690	3.110	0	40	KGAB	biogenic
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1	16322399	ASIVTZHMWKHMPU-INIZCTEOSA-N	521.592	3.428	0	40	KGAB	
COc1ccccc1N1CCN([C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1	19826619	UEFUZKDMAALHIR-CUNXSJBXSA-N	529.645	3.231	0	40	KGAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Oc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)C1=O	32991090	LHQGBTLVVDUBKU-AREMUKBSSA-N	507.568	3.274	0	40	KGAB	
O=C(C[C@H]1OC(=O)C(Br)=C1Br)C[C@H]1OC(=O)C(Br)=C1Br	33353935	JBKIAVORONZIJW-RFZPGFLSSA-N	537.780	3.189	0	40	KGAB	
Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O	56918677	YQAOVCSUQTUDKH-UHFFFAOYSA-N	513.429	3.111	0	40	KGAB	
CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(OC)c3)c(=O)n21	97957859	GEJOEPAMWOJERN-OFCKJYIJSA-N	596.658	3.068	0	40	KGAB	
COc1ccc(NC(=O)[C@H](CCSC)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC	101034991	TXDFWCMJEIJTSM-QFIPXVFZSA-N	549.715	3.290	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)Cc2ccccc2)cc1	199568850	ZAQRRIQQSAQTSC-UHFFFAOYSA-N	509.628	3.244	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222821129	CQPYSZGXDOKWSF-JOCHJYFZSA-N	540.082	3.455	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222861546	OULMLDDDUKDQOE-VWLOTQADSA-N	635.524	3.452	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223438604	PZWDKYHDOJMKTL-VWLOTQADSA-N	569.680	3.461	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223481071	XBBPAWLEEADWPS-RUZDIDTESA-N	569.655	3.139	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)s1	223546744	CSNZUSONLAHCIF-UHFFFAOYSA-N	505.043	3.130	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223971647	HLFMFUFCUYNBLV-OAQYLSRUSA-N	569.680	3.461	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(OC)c1	224029476	FTQORBKECSWMRN-KRWDZBQOSA-N	540.082	3.455	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225419404	MSCIVXQWAHVJPT-XMMPIXPASA-N	561.701	3.346	0	40	KGAB	
CC(C)NC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4cccc(Cl)c4)C[C@H]3C(=O)NC[C@H]1O2	253404516	RCAXKFFOGWIYAV-JGDRUYDSSA-N	598.144	3.189	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408934006	CEQRNADTBPHWRJ-NFYDWNOTSA-N	722.554	3.371	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)c(C)c3)C2)ccc1OCCCn1ccnc1	585282053	WXFJGAFCNKLMHV-SSEXGKCCSA-N	536.673	3.452	0	40	KGAB	
CCn1cc(C(=O)N(C)CCC[C@H]2C(=O)N(C)CCCCC3(CCN(C(=O)OC(C)(C)C)CC3)COCC(=O)N2C)cn1	643560922	MVYFYCRLAAVTSS-VWLOTQADSA-N	604.793	3.258	0	40	KGAB	
O=C(CN1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)NCCc1ccccc1	1615125791	HVVVNIZYCRWAFG-DTXPUJKBSA-N	572.750	3.026	0	40	KGAB	
COc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O	895510	FRLPYBDUOUXSDC-UHFFFAOYSA-N	526.659	3.475	0	40	KGAB	
COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1Cl	5987459	XBSJKUSFHWVBIW-NWRYFCBHSA-N	526.061	3.190	0	40	KGAB	
CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cccc(OC)c3)CC2)cc1	6131071	VXQARODUDXUOLA-UHFFFAOYSA-N	543.711	3.413	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)N1CCN(c2ccc(F)cc2)CC1)OCO3	6446396	WBQWKBUEOAANKC-MHZLTWQESA-N	539.571	3.342	0	40	KGAB	
COc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1	7059836	SRRPNRWMJNLMJU-JOCHJYFZSA-N	507.616	3.275	0	40	KGAB	
O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)Nc1ccc2c(c1)OCCO2	12475605	APJPWHLPJKCQMX-UHFFFAOYSA-N	502.574	3.023	0	40	KGAB	
COc1cc([C@H](Nc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)C(=O)NC(C)(C)C)cc(OC)c1OC	12714592	SUYJMRMZEFWSJY-CVDCTZTESA-N	535.663	3.238	0	40	KGAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CCNS(=O)(=O)c1cc(C)ccc1C	13138047	DTFCOQLFSXDOBQ-UHFFFAOYSA-N	505.637	3.245	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)cc1C	14358485	LKIVGIDDWYOTAH-UHFFFAOYSA-N	500.617	3.172	0	40	KGAB	
CCCCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(OC)cc3)c2=O)cc1	35377803	CNVMXXVKYPLDEV-UHFFFAOYSA-N	514.582	3.259	0	40	KGAB	
COc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	38145944	BOFRRLYYRJWJBL-LXFBAYGMSA-N	565.623	3.101	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCCOC)=C(C)N=3)ccc1OC(C)=O	97947642	XYPYOBOWIQYLBQ-GJFKPFFXSA-N	571.051	3.402	0	40	KGAB	
COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)O	109331966	JMUUXUOVQQIHHV-FAUWUSJQSA-N	557.024	3.312	0	40	KGAB	
COc1cc(/C=C\C(=O)O[C@H](Cc2c(C)c3ccc(NC(=O)N4CCOCC4)cc3oc2=O)CN2CCOCC2)cc(OC)c1OC	195770075	GWZZGHHMOLPYSZ-CHCCIJPLSA-N	651.713	3.491	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	222520091	YGAPAPOTZOXJPJ-XMSQKQJNSA-N	507.628	3.322	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223067306	VCNGZHOPMVMCEW-LJQANCHMSA-N	553.523	3.232	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223253312	BKBLUJIYSCKFEP-AREMUKBSSA-N	565.692	3.308	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223380946	UQSSRWJXPREXET-DEOSSOPVSA-N	539.654	3.453	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C(=O)NCCO)c2ccccc2)cc1	223381343	AZCFHMHWEUYXGR-HHHXNRCGSA-N	558.100	3.449	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223489430	IRECLXUFGQODMQ-SANMLTNESA-N	558.651	3.354	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224198743	DFGKJYOSQGZCTE-NRFANRHFSA-N	510.056	3.367	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)c(C(F)(F)F)c1	224367866	VVSZVFKMXJRERV-UHFFFAOYSA-N	598.065	3.495	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225183641	OCSCBMZRYZHIQN-ZWKOTPCHSA-N	510.056	3.447	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225705150	XFNMFHJKMQKJNF-SFHVURJKSA-N	571.513	3.391	0	40	KGAB	
O=C(O)CCN1C(=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(Br)cc1	245225844	TWDRDVAODOOJMG-JHIOTIPFSA-N	535.441	3.147	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	261010199	GTMOODBRXLTDNC-MOPGFXCFSA-N	507.628	3.322	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc(C(=O)OC)c1	408630996	YXIVIGLHXYBTGT-UHFFFAOYSA-N	542.566	3.111	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(I)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408922283	CZKGFQXCPKBRMG-KEBMYNNESA-N	574.396	3.132	0	40	KGAB	
CCOC(=O)Cn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)c2ccccc21	408933310	AMZVFKANNIOLQY-JBDHCHCMSA-N	589.670	3.333	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(I)cc4)c(=O)n32)cc1OCC	408942257	XBXOEDIXMJJXCK-BYUJNSPJSA-N	590.439	3.420	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4OC)CC3)CC2)cc1Cl	409367214	KXHOJAJWBMJVKJ-UHFFFAOYSA-N	508.040	3.107	0	40	KGAB	
O=C(Cn1cccc(C(=O)NCCN2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)c1=O)NC1CCCCC1	643561636	XZFFGUNPHNLLLT-UHFFFAOYSA-N	619.807	3.421	0	40	KGAB	
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(-c3ccco3)n2C)c1	643913140	HDVARVBGESVHAG-DDKOZXRFSA-N	687.860	3.414	0	40	KGAB	
COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(=O)[nH]c2c1	9529812	ODZPYUJMZIIKNK-UHFFFAOYSA-N	512.994	3.039	0	40	KGAB	
COc1ccc(CCNC(=O)Cn2c(=O)c3sccc3n(Cc3ccc(Cl)cc3)c2=O)cc1OC	9598793	BWHYTWSGQKIGQQ-UHFFFAOYSA-N	514.003	3.303	0	40	KGAB	
CCOCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(=O)c1ccccc1	9601398	GICUDPZTALBPGT-NDEPHWFRSA-N	531.609	3.458	0	40	KGAB	
CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)cc1	12542222	OZQSNYLGSMVKQF-NRFANRHFSA-N	514.673	3.385	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccc(Cl)c(C(F)(F)F)c1	19856077	BYODZGMABBNAKB-UHFFFAOYSA-N	519.929	3.236	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1	26111722	SYARZEDFNOHONO-QHCPKHFHSA-N	513.660	3.209	0	40	KGAB	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2	70700797	HIHNMCOMSIMZIS-HGYUMDDNSA-N	533.625	3.465	0	40	KGAB	
COc1cc(NC(=O)[C@@H]2Oc3cc(C)oc(=O)c3[C@@H]2c2cc(OC)c3c(c2)OCO3)cc(OC)c1OC	96336045	HKGAAQPRUYJJQV-GBXCKJPGSA-N	511.483	3.243	0	40	KGAB	
CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	102972871	LLIOBGKMZONQLU-UHFFFAOYSA-N	539.857	3.323	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3O)c(=O)n2[C@H]1c1ccc(F)cc1	103784427	QLOXRTISKPOWCT-JYWRCUDFSA-N	547.402	3.414	0	40	KGAB	
COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2C)cc1OC	110046587	QPOWRZBPGSULLB-ZRDIBKRKSA-N	553.641	3.458	0	40	KGAB	
CCSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)s1	222898168	BUZBMWIYCJQDQG-UHFFFAOYSA-N	510.594	3.394	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222965652	HEKJDGCZHNDUPJ-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222978691	HTQKJEKXQLRZPS-FQEVSTJZSA-N	517.648	3.295	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223050332	QIZPWJNCTDLDKL-HNNXBMFYSA-N	530.872	3.422	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223949812	LIPHZPZRWFBBLI-INIZCTEOSA-N	528.444	3.298	0	40	KGAB	
COc1ccc2c(c1)[C@H](NC(=O)CCCN(c1ccc3c(c1)OCCO3)S(C)(=O)=O)CC(C)(C)O2	224477250	JMPMWHHYVJTJGF-HXUWFJFHSA-N	504.605	3.431	0	40	KGAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c1	245228309	PDGVQNKYYZNZMG-VQTJNVASSA-N	541.091	3.364	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	261024853	WMAYSTLXMARQOI-RDPSFJRHSA-N	503.665	3.226	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc(C(=O)OC)c1	408613547	VMDSBQBGCPNPPU-UHFFFAOYSA-N	554.621	3.449	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408826822	LKQFFKPZDYRURH-GXPYYPFNSA-N	662.502	3.272	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1Cl	409014594	XMELTVJDQPCTFA-GKKFRVOYSA-N	626.131	3.088	0	40	KGAB	
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)cc1OC	409031704	KKDYJRWBJIXNJF-GVEDRGFISA-N	794.617	3.304	0	40	KGAB	
COc1cc(CN2CCOC[C@](O)(COc3cc(F)cc(F)c3)C2)ccc1OCCn1ccnc1C	585285256	DEVRMXBVBAMWDM-SANMLTNESA-N	503.546	3.200	0	40	KGAB	
Cc1nc(CCC(=O)NCCN2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)cc(C2CCN(S(C)(=O)=O)CC2)n1	643561373	HNSLEBPCLURGIR-UHFFFAOYSA-N	668.905	3.367	0	40	KGAB	
O=C1NC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1nccs1)CC2	1548891041	VUOQUSDBKSQUBF-OFNKIYASSA-N	604.701	3.146	0	40	KGAB	
COc1cc(O[C@H](C)C(=O)O[C@H](C)C(=O)O)c2c(=O)c(-c3ccc(O[C@H](C)C(=O)O[C@H](C)C(=O)O)cc3)coc2c1	2061000237	LWUJPBHSXAELQK-KLHDSHLOSA-N	572.519	3.036	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O	1374232	HBGBNBGLZZHXCK-JOCHJYFZSA-N	518.574	3.268	0	40	KGAB	
Cn1c(=O)c2c(nc(SCCCN3CCCCC3)n2Cc2cccc(Br)c2)n(C)c1=O	12647419	ZYTRJIYXIZXWLX-UHFFFAOYSA-N	506.470	3.213	0	40	KGAB	
CC(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	12882580	LAFKIFLHLLIPDU-RTWAWAEBSA-N	503.640	3.322	0	40	KGAB	biogenic
CN(Cc1ccccc1)C(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	13005521	VMSYVPOAIBIULK-UHFFFAOYSA-N	509.584	3.005	0	40	KGAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	60060623	AHYXMYVOWFMPKS-LJQANCHMSA-N	524.024	3.114	0	40	KGAB	
CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1	85562753	BACUIVJHGVZWKI-DTXPUJKBSA-N	611.699	3.265	0	40	KGAB	in-vitro
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(c3ccccc3)c3ccccc3)CC1)n2CCSc1nnnn1-c1ccccc1	97987809	NGNBLUMTTZXJJQ-UHFFFAOYSA-N	620.743	3.103	0	40	KGAB	
COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)c1OC	100337083	KPLZZRWTEMGNJC-LGGPFLRQSA-N	587.633	3.243	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Br)cc2)n2c(s/c(=C/c3cnn(C)c3)c2=O)=N1	101071005	FDTSLXFQJZHYNI-FNUHDPNESA-N	534.439	3.370	0	40	KGAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)c1	102933710	JCVIQNDNHRXIDD-UHFFFAOYSA-N	558.059	3.248	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	150471932	HNGZDNYIZHLXTN-RTXJXEIKSA-N	716.291	3.442	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCc2ccncc2)cc1	222717659	VVMKVBHSCIPARK-NRFANRHFSA-N	508.644	3.046	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	222916585	RYMKKFQNNQJFBK-DEOSSOPVSA-N	503.665	3.226	0	40	KGAB	
COC(=O)c1cc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)ccc1Cl	222918213	XCTQEZGUNWMKEW-UHFFFAOYSA-N	502.998	3.111	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223125200	CLYAOWXLRNBNKG-GOSISDBHSA-N	530.872	3.422	0	40	KGAB	
O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223184344	KRTLXJFIIYWXHE-JGCGQSQUSA-N	636.790	3.288	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223905299	RQGLYUJLLWTGNW-GOSISDBHSA-N	554.507	3.476	0	40	KGAB	
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)c(C)n1-n1cnnc1	223924702	AGNMGBPSMYHJJU-DQEYMECFSA-N	500.632	3.417	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2F)cc1	224286406	WEPGWBZEVWIRBQ-UHFFFAOYSA-N	575.684	3.309	0	40	KGAB	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](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	224740807	QWPXBEHQFHACTK-IDWTYLMHSA-N	565.063	3.117	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225146278	VJELZMBSIPITPT-ZWKOTPCHSA-N	540.082	3.455	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225484783	DGJYPGNELHJKCT-HNNXBMFYSA-N	575.323	3.449	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225662757	XIAQRXYZFOBMQN-UWJYYQICSA-N	503.596	3.082	0	40	KGAB	
CCN1CCN(CC(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)CC2)CC1	257210593	BVHHDJQASQXPJI-UHFFFAOYSA-N	505.103	3.368	0	40	KGAB	
C[C@H](CC[C@@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	257474484	LLZGAVAIPZROOJ-VVXAEXHFSA-N	638.883	3.296	0	40	KGAB	biogenic,in-vitro
COc1ccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260778739	JVPUPBMHLGAXOH-QGZVFWFLSA-N	601.507	3.398	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(N4CCOCC4)cc3)Oc3cc(C)ccc32)cc1	260892609	AJLMENBXXKRUPN-AREMUKBSSA-N	523.611	3.435	0	40	KGAB	
COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)cc2C1=O	408690590	WALNJPSLYOWNRD-UHFFFAOYSA-N	503.349	3.494	0	40	KGAB	
CCN1C(=O)/C(=C/c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccc(Br)cc23)N(C)C1=S	409135661	ZOESEFHPZQWINE-SCPBCGJWSA-N	505.438	3.119	0	40	KGAB	
CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc4c(c3)n(C)c(=O)n4C)C2=O)ccc1Cl	409175537	SGFMXMJKLFPYKP-VXLYETTFSA-N	528.974	3.382	0	40	KGAB	
O=C(CN1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)Nc1ccc2c(c1)OCCO2	2037879481	YXMDBZYGWGLTSM-ITHJLQSDSA-N	602.732	3.077	0	40	KGAB	
COc1ccc(NC(=O)CN2CCC[C@@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)cc1Cl	2037879784	PWCYQAOTBLFFSU-NDEPHWFRSA-N	541.048	3.254	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1	3228939	VSLCFLRKTWCILJ-PHKMIBKXSA-N	540.642	3.099	0	40	KGAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=C(C(=O)OC)[C@H]1c1ccc(Br)cc1	8448522	OMJFGQKPJUAMNP-FSEPTYSPSA-N	620.319	3.075	0	40	KGAB	
Cc1ccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC2CCCCC2)cc1	12710427	ASSVWXHFAXXJCB-WYLSIVMYSA-N	527.643	3.282	0	40	KGAB	
COC(=O)c1ccccc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4C)sc3n2)CC1	41077562	BJUMZKIZHDAEFZ-UHFFFAOYSA-N	518.599	3.263	0	40	KGAB	
COC(=O)c1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	59942111	LXVFROGVMTZGPS-UHFFFAOYSA-N	512.584	3.363	0	40	KGAB	
Cc1cc(Cl)ccc1OCCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	66147798	HNWURYFFZHNLNP-UHFFFAOYSA-N	538.066	3.304	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)CC2)C(C)C)cc1	70680853	KHSQYUMOSOREJN-ZEQRLZLVSA-N	578.776	3.337	0	40	KGAB	biogenic
COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)S(C)(=O)=O	215928335	IQAVOLLVPGBWQH-OAHLLOKOSA-N	539.035	3.338	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222863484	QFRXUAJNZPSKFZ-QGZVFWFLSA-N	517.554	3.308	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223112065	URIRFTGZBROSLT-GOSISDBHSA-N	585.508	3.432	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223435700	RPJRMNKHMIGTKE-JOCHJYFZSA-N	524.634	3.300	0	40	KGAB	
COCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223510755	STJTWEADJXFHHZ-GDLZYMKVSA-N	567.708	3.380	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223812242	KLGNOSJEFVMGOF-JOCHJYFZSA-N	537.654	3.333	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224019007	ZZOGBNXDKBOVCI-DEOSSOPVSA-N	536.670	3.171	0	40	KGAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224068499	ARSWFCLPCOMFTM-INIZCTEOSA-N	500.448	3.355	0	40	KGAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224106189	BTJAAZKTHPKHMO-NRFANRHFSA-N	503.665	3.431	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224404957	RWEPYHMJGLFQSS-OAHLLOKOSA-N	526.442	3.327	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1	224516678	CULCIMSDDPEXRM-UHFFFAOYSA-N	562.482	3.099	0	40	KGAB	
COc1ccccc1N(CCCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1)S(C)(=O)=O	225083528	KWDMIPFFUCAJHG-UHFFFAOYSA-N	539.676	3.063	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	225427057	PNJIQCYXEMIVNH-LJQANCHMSA-N	543.617	3.202	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCO2	260710531	CRYQOCHMYUBGLV-QGZVFWFLSA-N	524.039	3.167	0	40	KGAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)cc1	408686909	NUISEQJKTOVCNX-FQEVSTJZSA-N	508.527	3.070	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Cl)ccc4OC)c(=O)n32)cc1OCC	408953586	WSMGAFOPRPWPFH-CXSSSTRGSA-N	529.014	3.478	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408989262	SZTFCOZNDFOHQQ-LWUPDDLQSA-N	536.606	3.131	0	40	KGAB	
CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)cn(CC(=O)N3CCC(C)CC3)c12	409128202	DGYNUXGMFHYSDO-HAHDFKILSA-N	538.670	3.357	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)NCc2ccccc2)NC(=O)c2ccccc2OCCCCCCNC1=O	1615152955	AKJXBWQNBZUKEX-UIOOFZCWSA-N	550.700	3.482	0	40	KGAB	
COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4cccc(F)c4)c(=O)n2C3)cc1	3841482	ACYSDERUEPWODX-DLBZAZTESA-N	512.563	3.448	0	40	KGAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N2CCOCC2)c(C)c1N1CCc2cnn(S(=O)(=O)c3ccc(Cl)cc3)c21	4043584	RQWUOUNWTSLCFW-UHFFFAOYSA-N	537.063	3.105	0	40	KGAB	
COc1ccc(C[C@H](NC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc(SC)c3)CN2C(=O)CC(C)(C)C)C(N)=O)cc1	4200918	PFSUYQPORZLAQV-OYDLWJJNSA-N	569.728	3.157	0	40	KGAB	biogenic,in-vitro
CC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cccc(OC)c1	6632190	AFKANJPMCIBBLE-HXUWFJFHSA-N	510.595	3.092	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccc(Cl)cc2)CC1	16693458	VBULWNSFNJBYDO-UHFFFAOYSA-N	510.012	3.235	0	40	KGAB	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@@]21C	17057427	FFTHDBXUCIOLQT-IKISBYBJSA-N	504.551	3.362	0	40	KGAB	biogenic
O=C(c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1	19934302	QPWLCDSWHOIADO-UHFFFAOYSA-N	520.032	3.288	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4F)CC3)cc2c1	19940726	XUPBNAJNPGOGJE-HFZDXXHNSA-N	517.609	3.307	0	40	KGAB	
COc1ccc(-c2noc(CN(C)C(=O)COc3ccc(I)cc3)n2)cc1OC	22257924	FBMCGBCPRUYMQA-UHFFFAOYSA-N	509.300	3.396	0	40	KGAB	
COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@H](C)N1CCN(C(=O)c2ccco2)CC1	35999912	DKMRYCMOQUAXRK-ZDUSSCGKSA-N	503.353	3.095	0	40	KGAB	
COc1ccccc1NC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)Nc2ccccc2OC)[C@H]1c1cn(C)nc1C	36011669	FQWCBUUYKRAPEV-HLPJKERBSA-N	520.586	3.063	0	40	KGAB	
CC(C)(C)OC(=O)NCC(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC2CCCCC2)CC1	70687352	QTKZLWCQRSBUSZ-VWLOTQADSA-N	553.704	3.407	0	40	KGAB	biogenic
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2ccccc2OC)cc1	97985058	FJZPYLWLRPHGHK-UHFFFAOYSA-N	652.755	3.364	0	40	KGAB	
CC[C@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12	101385792	MRUWBHGTOXJEKG-WMZHIEFXSA-N	532.670	3.032	0	40	KGAB	
CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1	102912646	FFQDQAFDWCICKV-HHHXNRCGSA-N	538.645	3.486	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1C	216398878	XJZCSAYJYMKRPO-UHFFFAOYSA-N	534.635	3.495	0	40	KGAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)CC1	222621092	DUGVUHSGRUBDRF-SANMLTNESA-N	567.639	3.346	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1C	222799105	KZKVWPFUPUERHK-UHFFFAOYSA-N	517.629	3.372	0	40	KGAB	
CCOCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222966296	GAUKYYDLKPMDOG-OAQYLSRUSA-N	545.702	3.029	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223646401	BEACROHFLZLSRA-NRFANRHFSA-N	507.628	3.322	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223738242	AKMPOOFYNOMVQW-HSZRJFAPSA-N	520.671	3.471	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223750961	NUCHWFNUCDESES-CQSZACIVSA-N	504.411	3.452	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1	224380932	CNUSYQMBHFWHLV-UHFFFAOYSA-N	570.133	3.498	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224865916	QDKNFEBUQWAPLR-HNNXBMFYSA-N	501.983	3.328	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225186334	GHBVCPWYDHNXFH-GOSISDBHSA-N	505.612	3.128	0	40	KGAB	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](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	257527088	QWPXBEHQFHACTK-UBUWKGCGSA-N	565.063	3.117	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)C2)cc1C	260743438	PQUWPPDQOKIPLV-FQEVSTJZSA-N	529.688	3.488	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(OC)c1	260870745	FATFCSHBIORACQ-GOSISDBHSA-N	540.082	3.313	0	40	KGAB	
CC(=O)O[C@@H]1C=C[C@@](C)(O)C(=O)[C@@H](C)CC=C[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123	299888526	NAIODHJWOHMDJX-CUHVDSEESA-N	507.627	3.061	0	40	KGAB	in-vitro
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccccc2)cc1	408615076	LPDDCBYTMRKKAH-JOCHJYFZSA-N	523.611	3.438	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408768804	KKXBSSZPECXUSB-CVUKOHAISA-N	576.469	3.237	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1cccs1	408784547	UJJZVIBIYFTWQX-ZMUHTPIZSA-N	624.478	3.398	0	40	KGAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccccc43)c(=O)n21	409122423	YHRZFSILTYTKMN-MOBKVPTQSA-N	582.476	3.305	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)ccc1OCC(N)=O	409198130	XUVARHYQLHPDCH-OCKHKDLRSA-N	547.973	3.064	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccc(OC)cc2)CC(=O)N[C@@H](CC(C)C)C1=O	1615161076	SOXKHRQHJCIBSQ-SVBPBHIXSA-N	580.726	3.095	0	40	KGAB	
CC(=O)N1CCN(Cc2ccc(OCCn3c(=O)n(C)c4ccccc43)cc2)C[C@](O)(COc2ccc(F)cc2)C1	2037928479	RGNGQDIOHSLRNM-WJOKGBTCSA-N	562.642	3.032	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(F)cc2)cc1OC	1105579	XRNFAGKLXHJZNU-UHFFFAOYSA-N	502.520	3.083	0	40	KGAB	
O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1	2959336	GOKNIICAPINIAX-YADHBBJMSA-N	519.092	3.415	0	40	KGAB	
COc1cccc(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	4236652	JPWBMDKNSSQVRN-ZYQGZJQBSA-N	518.651	3.172	0	40	KGAB	biogenic,in-vitro
CNC(=O)c1ccc(NC(=O)Nc2cccc(C3=NCCN3)c2)cc1NC(=O)Nc1cccc(C2=NCCN2)c1	4899956	ODWLIVRKLATSTN-UHFFFAOYSA-N	539.600	3.034	0	40	KGAB	
CC[C@H](C)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O	6821413	IKFRHSVOZGBHIG-AIZKBTNYSA-N	529.682	3.151	0	40	KGAB	
COCC(=O)N[C@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@]12CCC(=O)N1CCN(c2ccccc2OC)CC1	12490882	AOKHCTVKDZVEQZ-HWJGEBQJSA-N	515.695	3.223	0	40	KGAB	biogenic,in-vitro
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22869345	SZWMMZNUYSLHFV-GDLZYMKVSA-N	565.634	3.207	0	40	KGAB	
CSc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1C(=O)N1CCOCC1	26117105	FFUHQHSPLSOBPI-UHFFFAOYSA-N	518.398	3.286	0	40	KGAB	
O=C(COc1ccccc1F)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)CC1	34871813	ATGNBFOEJIIAOY-UHFFFAOYSA-N	513.982	3.334	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	60018626	XLIBZVJPLRADIK-QHCPKHFHSA-N	563.742	3.483	0	40	KGAB	
CC1=CC(C)(C)N(C(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)c2ccc(OC(=O)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc21	100127551	NRVFSIPBLSKDGU-BJESRGMDSA-N	575.662	3.471	0	40	KGAB	
COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2F)cc1	100337583	XJEWNPGFCWHHDO-KDYSTLNUSA-N	545.571	3.427	0	40	KGAB	
O=C(C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4)CC3)N2C1=O)NCc1cccs1	101385322	LVKRGLIEMXNWII-DEOSSOPVSA-N	572.716	3.495	0	40	KGAB	
CCc1c(C)sc2nc(-c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccc6c(c5)CC(=O)N6)CC4)cc3)[nH]c(=O)c12	102897498	RXYDEZQCHNSWLJ-UHFFFAOYSA-N	577.688	3.164	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	103904250	LKULPNNPMVAOHU-SCFJZMLDSA-N	533.425	3.351	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	104182546	XVXHOZKYJQIUDG-UHFFFAOYSA-N	573.693	3.249	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222468583	HNBKXVRFMKBUBL-OAQYLSRUSA-N	599.706	3.388	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222552654	LXHQULSQCYTJLC-CQSZACIVSA-N	516.845	3.032	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224141991	JTSVRCVTMYGHAN-XMMPIXPASA-N	518.655	3.305	0	40	KGAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224373762	PZZRIYDEXKVWIV-UHFFFAOYSA-N	633.720	3.162	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(F)cc3)Oc3ccc(C)cc32)cc1	224518123	XRNIETLGJKMSAK-DEOSSOPVSA-N	500.548	3.294	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	224624452	BJNALXDBBLKBMW-KRWDZBQOSA-N	526.055	3.065	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	225371688	ZVEPDHOHBGWSFY-QHCPKHFHSA-N	503.665	3.357	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225375848	MFKHLFPDCJIFIF-QFIPXVFZSA-N	601.507	3.399	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225653769	JOPSTGKPVWVPOP-GHTZIAJQSA-N	507.628	3.322	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225657639	CSGVIPRFDKIAET-WMZHIEFXSA-N	549.665	3.475	0	40	KGAB	
COCCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCN(c3ccccc3)CC2)n1	225901584	VXTZUNUADHXATO-UHFFFAOYSA-N	546.745	3.453	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	260748020	PGMVFXWAQVQCLT-XMMPIXPASA-N	503.665	3.492	0	40	KGAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)c(OC(C)=O)c(OC)c3)c2=O)=N1	409032679	MHVNXNDMFMVKEN-WVWKGNOCSA-N	571.449	3.495	0	40	KGAB	
CCc1nccn1CCOc1ccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)cc1OC	585272162	LPGWCQJFAZWMCJ-PMERELPUSA-N	536.673	3.316	0	40	KGAB	
CCC12CN(S(=O)(=O)c3ccc(C)cc3)CC(CC)(CN(S(=O)(=O)c3ccc(C)cc3)C1)C2=O	1017239	WODURAAQMWOJMW-UHFFFAOYSA-N	504.674	3.374	0	40	KGAB	
COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(OC)c(OC)c2)C1=O	12568018	GSXLTMZZVLIACX-QHCPKHFHSA-N	525.480	3.154	0	40	KGAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1	38144961	YXJUOCYUJALUOP-VXKWHMMOSA-N	546.690	3.165	0	40	KGAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccc(F)cc1	59398495	BTKUFBSAKHBRFU-YOGOOIESSA-N	500.935	3.320	0	40	KGAB	
CCCOC(=O)C1=C(O)[C@H](C(=O)OCC)[C@@H]2c3ccccc3[C@@H]1C(C(=O)OCC)=C(O)[C@@H]2C(=O)OCC	100644210	LJZAQRBSPOFCCV-NCXUSEDFSA-N	516.543	3.380	0	40	KGAB	
O=C(OCCN1CCN(S(=O)(=O)c2ccccc2)CC1)c1cc2cc(Br)cc(Br)c2oc1=O	101210539	MEBWGLZADDCPAU-UHFFFAOYSA-N	600.285	3.481	0	40	KGAB	
O=C(CN1CCOCCOCCN(CC(=O)N[C@H](CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)CCOCCOCC1)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	150391869	PPPJLVQKJXETRC-QWKHHPMFSA-N	969.098	3.394	0	40	KGAB	biogenic
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222482621	NZVNRJIWGRXOAJ-RUZDIDTESA-N	561.079	3.478	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223310752	RKFHLHFKNCDJCY-IBGZPJMESA-N	544.457	3.084	0	40	KGAB	
COc1ccc(CC(=O)N(Cc2ccccc2)[C@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1OC	223324601	BGQNIVDCURQAGL-PMERELPUSA-N	531.653	3.465	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223455684	YVZXYLYKKZCBSX-QFIPXVFZSA-N	511.591	3.073	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)s1	224655644	PTQRWWFNFKHJBB-KRWDZBQOSA-N	555.059	3.360	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225019298	UNDQTIOJUXOAED-KRWDZBQOSA-N	540.480	3.167	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225264555	SWDKJCDZNMEDCH-OAQYLSRUSA-N	507.628	3.242	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225376624	WEWVGYYQPJNJLM-LEWJYISDSA-N	561.701	3.345	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	226027546	VMIRXMHYFAYGRQ-DEOSSOPVSA-N	512.559	3.292	0	40	KGAB	
Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CCc1ccc(Cl)cc1)CC(=O)O	257334131	YERFKCPCPATNAY-UHFFFAOYSA-N	518.014	3.265	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)c1	260734071	FVJMDFDFISOXQA-CUNXSJBXSA-N	579.675	3.215	0	40	KGAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC)S(C)(=O)=O	260758753	MHSNWKAMFIFXTJ-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	261001240	RQTCHKUKHWLEPM-GOTSBHOMSA-N	516.708	3.291	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408912819	RNLRHFRDNYLHLC-WLGHQHAYSA-N	568.648	3.231	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c2=O)=N1	409164988	QRISEVJENYKISI-KMCFWPMWSA-N	679.792	3.232	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1	409168853	NGWLSHUUVJKVBC-STEKTNRRSA-N	605.116	3.265	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1cccc(Br)c1	409331313	AJOBNXPLSOPBMH-RSCAPRFBSA-N	557.422	3.024	0	40	KGAB	
Cc1noc(C)c1CN1CCC2(CCOc3cc(-c4ccccc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1	1548890626	UJTZKEJUERDISF-RSXGOPAZSA-N	580.707	3.016	0	40	KGAB	
CCc1ccc(NC(=O)CN2CCC[C@@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)cc1	2037879456	XICQRGSAJJMNHF-LJAQVGFWSA-N	504.631	3.155	0	40	KGAB	
O=C1N[C@H]2CCN(C(=O)CC[C@H]3CCCO3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037957031	YDSVWOVLSMGDNQ-JVYGEBFASA-N	537.701	3.153	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)sc2c1CCCC2	3390658	VUFCMIWPAYQHJA-UHFFFAOYSA-N	520.629	3.384	0	40	KGAB	
CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]23)c1	4147673	PDXAMRKWLRTOEO-VNTMZGSJSA-N	519.484	3.079	0	40	KGAB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	6227093	JGUNZMKGKHFYGA-LYRGBEMXSA-N	508.596	3.133	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6631634	MFCGVACXUIHLSU-NRFANRHFSA-N	524.622	3.088	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc5c4=O)cc3)CC2)c(C)c1	12700644	VPSMFHKXEFIOEI-UHFFFAOYSA-N	502.596	3.149	0	40	KGAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3sc(C(=O)OC)cc3c2)c(Cl)c1	20023244	HQZGBIPFWIPNID-UHFFFAOYSA-N	512.993	3.284	0	40	KGAB	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1	20572305	BFDGTYNIQISKPM-APSVEGKFSA-N	510.525	3.483	0	40	KGAB	
Cc1ccccc1N1CCN(C[C@@H](O)COc2ccc(OC[C@H](O)CN3CCN(c4ccccc4C)CC3)cc2)CC1	97944200	UFMXKSSLKOBCSH-LOYHVIPDSA-N	574.766	3.427	0	40	KGAB	
COCCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1	97945663	WPORFSNXEHZMIV-SFHVURJKSA-N	533.651	3.363	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCCCOC(C)C)cc1	222718176	GXBZFHJEMCMSJK-JOCHJYFZSA-N	517.692	3.266	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222818297	PJVIZPLXWDTSOU-JOCHJYFZSA-N	510.056	3.447	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223190802	MRBGVOBDSDYSLP-IAGOWNOFSA-N	550.475	3.316	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223219617	CXNSOIWJMBMWMG-FQEVSTJZSA-N	528.444	3.216	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](Cc2ccccc2)C(=O)NCc2ccccn2)cc1	223223465	HQJQDEORHMSUAY-XIFFEERXSA-N	658.777	3.446	0	40	KGAB	
COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223249884	WNJKIUDEDDPXSC-GDLZYMKVSA-N	575.706	3.343	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223453585	UUJWRSIJFBZVFN-HXUWFJFHSA-N	547.674	3.304	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223901929	UNFPYYYZNGFLAV-SFHVURJKSA-N	524.481	3.467	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1ccccc1CN1CCCC1=O	224555164	GVYPXNHUMDQOKR-UHFFFAOYSA-N	513.660	3.241	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224607107	QPSLCMCZKCTNIY-QHCPKHFHSA-N	533.691	3.358	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224748271	NXFXNNLYFLPXDL-INIZCTEOSA-N	548.459	3.070	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224772234	UBEINAPYPSDJGF-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225401686	VYROKXZHNJVMQR-OAQYLSRUSA-N	540.082	3.457	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2	260752074	FEACXXCZSOFAKV-RUZDIDTESA-N	551.665	3.266	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261053374	MJDSSPJNFXLUJK-MSOLQXFVSA-N	538.066	3.209	0	40	KGAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)c1	408694395	FRSWJKXMESXTHE-UHFFFAOYSA-N	509.556	3.479	0	40	KGAB	
CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)cc(I)c1OC(C)=O	408760800	GEFFQUIFJHGAIK-LICLKQGHSA-N	506.321	3.386	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408826903	LGTOVLBNFYRYNM-MGSPXPDISA-N	538.622	3.308	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408951793	UZSOCGPNCXCDLW-BOSJJLPOSA-N	684.892	3.147	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	409101959	XIYJGNQCLLEJPG-KEBLUXQBSA-N	595.725	3.456	0	40	KGAB	
NC(=O)C[C@H](c1cccc(OCc2ccccn2)c1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O	524731110	KLDQPLAVLABVGM-LIXHSBQKSA-N	568.630	3.108	0	40	KGAB	biogenic
Cn1ccnc1CC1CCN(C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)CC1	643558789	RDVZPQTULLBATD-UHFFFAOYSA-N	521.706	3.205	0	40	KGAB	
O=C1NCCCCC2(CCN(Cc3ccccc3OCCN3CCCC3=O)CC2)C(=O)NCCOc2ccccc21	643566892	YVKLXIAAJLJPJT-UHFFFAOYSA-N	562.711	3.379	0	40	KGAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)COc3ccccc3C(=O)N2)cc1OC	643571739	SMOLERGTURLLGZ-DFBDWLKHSA-N	709.885	3.242	0	40	KGAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccccc2C(C)C)CC(=O)N[C@H](CC(C)C)C1=O	643579316	YBXPNZGOJLMJDE-IZZNHLLZSA-N	580.726	3.266	0	40	KGAB	
COc1cc2c(cc1CN1CCC3(CCCn4cc(nn4)COc4ccccc4CNC3=O)CC1)OCCO2	643588811	LYKLOJSJGXNBSS-UHFFFAOYSA-N	533.629	3.329	0	40	KGAB	
CSc1cccc(-n2nnc(C(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c2N)c1	1889271545	RZZQGZVDFLDULU-UHFFFAOYSA-N	563.615	3.021	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)cc1	903883	INZXXWHGCYEOHR-ZEQKJWHPSA-N	530.585	3.325	0	40	KGAB	
COc1ccc(N2C[C@H](C(=O)OCCN(C3=NS(=O)(=O)c4ccccc43)c3ccccc3)CC2=O)cc1	1462440	YECUCUWSPABVGG-LJQANCHMSA-N	519.579	3.247	0	40	KGAB	
CCN(C(=O)CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC)c(Cl)c1)[C@H]1CCS(=O)(=O)C1	5987635	QLROSTCHJKQOIE-QUYZQLMHSA-N	538.047	3.454	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(C)C)C(N)=O	6190432	MECLJQPGDLYLSY-XPWALMASSA-N	529.682	3.151	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2cccs2)c(OC)c1	6924541	DZEOKQDAWAQDGZ-FQEVSTJZSA-N	529.644	3.350	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)N[C@H]1CCC[C@H](C)[C@@H]1C)n2C	12546311	ATAMOSSHEZJBPU-BJLQDIEVSA-N	506.669	3.021	0	40	KGAB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)C1=O	13128468	CRTMRNZOOLHXFU-AREMUKBSSA-N	515.551	3.256	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1	22233211	KLHKDXUQPRXVDC-UHFFFAOYSA-N	509.024	3.487	0	40	KGAB	
Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21	70700877	UMUAFTZLJPYUAB-WENIATCFSA-N	545.979	3.246	0	40	KGAB	biogenic
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)sc2cc(OC)ccc21	100877040	OGOFSRBCWOEDFK-PZLTZHMVSA-N	531.656	3.292	0	40	KGAB	
CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)nnc1-c1cccc(OC)c1	102988238	YFLMTHXRAFIZIG-UHFFFAOYSA-N	552.078	3.379	0	40	KGAB	
O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@@]1([C@@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc3N[C@H]21	150343125	ZEANERNKMXBETI-ABYJEZQJSA-N	664.766	3.050	0	40	KGAB	biogenic,in-vitro
CC(=O)N[C@@H]1[C@@H](Sc2nnc(COc3ccc(Cl)cc3)n2C2CCCC2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	150424807	RFIVAFIZUIRXPQ-WQHJJIHZSA-N	639.127	3.374	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222470412	XVNBIFGXHZUPFC-HYBUGGRVSA-N	518.680	3.030	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223202066	AEOBHUCMIVSVOO-NRFANRHFSA-N	503.665	3.492	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223212028	FTXPKMUJKULZJI-IBGZPJMESA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223509251	LJHDYNBOHMIJPU-OAQYLSRUSA-N	539.654	3.453	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223656194	SZMPWNMWCKRAGN-QGZVFWFLSA-N	510.454	3.077	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224283368	IAVNUVOXZAORFU-HXUWFJFHSA-N	526.055	3.067	0	40	KGAB	
COc1ccccc1N(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(=O)(=O)c1ccccc1	224710434	CSACHDOPERUBOK-UHFFFAOYSA-N	509.628	3.039	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2ccccc2OC)cc1	224719440	VJAPWBZPROSQAI-UHFFFAOYSA-N	539.654	3.048	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	225530799	FDCZPDRSTRUDGO-SANMLTNESA-N	507.656	3.456	0	40	KGAB	
COc1cccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225532352	ALZZYNUNVIQYNO-NRFANRHFSA-N	503.665	3.492	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260757922	SHYYZRVLQPOAID-GOSISDBHSA-N	525.618	3.462	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCO2	260911710	QKHAWSPUWXLMPI-GOSISDBHSA-N	538.066	3.414	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	260997373	DQPKDVCZNNDGAC-MSOLQXFVSA-N	527.062	3.424	0	40	KGAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(C)cc3)c(OC)c2)C1=O	408548674	KYOHWDAOBQWFFL-RQZCQDPDSA-N	536.322	3.253	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(I)cc1)c1ccc2c(c1)OCO2	408702666	CHWHKFHIAKJZLD-UHFFFAOYSA-N	502.330	3.205	0	40	KGAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccccc1OC(C)C	409020036	YRZPVLLQTAENLE-OCEWKHMESA-N	552.649	3.229	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccc(OC)c(OC)c3)cc2)cc1	409199758	JVFAHYIANRYTDD-UHFFFAOYSA-N	542.610	3.419	0	40	KGAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCCN2CCCCCC2)CCC(=O)NC2(CCCCC2)C(=O)N1	643572387	WCISSRLIIZMUPF-SVBPBHIXSA-N	597.801	3.300	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1ccccc1	625795	XLMZESZHZZMXKM-JCAJYURWSA-N	527.396	3.096	0	40	KGAB	
COC(=O)c1cccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)c1	918783	HFXFPBJLWZFAGL-UHFFFAOYSA-N	523.567	3.118	0	40	KGAB	
O=c1c2cc(N3CCOCC3)ccc2nc(SCc2cc(=O)n3ccccc3n2)n1Cc1ccc2c(c1)OCO2	2976220	ZEQVYNUJQNJNDS-UHFFFAOYSA-N	555.616	3.310	0	40	KGAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccccc1OC(F)F	3365649	JCXYBUBPGMLDLQ-KTRBRXNASA-N	503.911	3.001	0	40	KGAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	6821970	SHGMFQZONLWRBB-CYFREDJKSA-N	567.668	3.087	0	40	KGAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3)cs2)cc1	9354684	KGGMGTKBSWXTDA-UHFFFAOYSA-N	505.618	3.355	0	40	KGAB	
CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1	13148835	BRRLJBPHHMIGEV-UHFFFAOYSA-N	526.615	3.129	0	40	KGAB	
CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCCOC)S(=O)(=O)c1ccccc1	19856636	UYFLWCPHGACGET-UHFFFAOYSA-N	511.600	3.296	0	40	KGAB	
COc1ccc(CCNC(=O)CCCCCn2c(SCC(=O)NC[C@@H]3CCCO3)nc3cc4c(cc3c2=O)OCO4)cc1OC	29748878	HGVBQRBYMZEPHX-QFIPXVFZSA-N	640.759	3.449	0	40	KGAB	
CCc1c2c(nc3ccc(OC(=O)N4CCC(NCCCCC(=O)O)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	30731084	BSVVZICJFYZDJJ-XIFFEERXSA-N	618.687	3.450	0	40	KGAB	world
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC[C@@H]2CCCO2)c2c[nH]c3ccccc23)c1N	38145854	ISXOASUSTHRTDQ-AOMKIAJQSA-N	536.589	3.128	0	40	KGAB	
CN(CC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl	59837867	ATPZCZILJJNVPU-UHFFFAOYSA-N	534.487	3.105	0	40	KGAB	
COc1ccc([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	70705876	QVFXLCOUPPJSPT-WFIHMLKPSA-N	582.569	3.317	0	40	KGAB	biogenic
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(O)c(OC)c2)cc1	100336320	BYXAYBLXRPVHAA-IADCTJSHSA-N	559.623	3.219	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	216475801	YYQYAOJITGBCNN-UHFFFAOYSA-N	562.085	3.355	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	222529434	GLPSPGBJEDLMFE-RUZDIDTESA-N	511.619	3.141	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	222591871	NZZGDIMCCGGDLY-IBGZPJMESA-N	543.617	3.202	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223266643	DEEBEFONGRLYKA-IBGZPJMESA-N	544.457	3.084	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223469238	ZWCHSKDNZDQWTJ-AREMUKBSSA-N	541.645	3.377	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223882801	UPHJBVGJJKXCGH-LJQANCHMSA-N	507.628	3.324	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224243209	BGQORFTWPLZHRD-HXUWFJFHSA-N	524.481	3.467	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224500089	QHVAIJCOLRZCFF-IBGZPJMESA-N	544.457	3.432	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224790174	ZKUXXXVOCYPCNS-QGZVFWFLSA-N	526.055	3.067	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224875776	SEVPEYIDPXVSHS-LJQANCHMSA-N	507.628	3.324	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225389031	LHLNTXNHZVUYGY-CQSZACIVSA-N	516.845	3.032	0	40	KGAB	
CC(=O)O[C@@H]1C[C@@]2(C)C3=CC[C@@]4(C)[C@@H]5[C@H](O)[C@H](O)[C@@H](C(C)C)[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@H]2C(C)(C)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	253532641	IFFDZLRWLNUFOX-QOYUAJARSA-N	678.904	3.332	0	40	KGAB	biogenic,in-vitro
CC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@H]2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O	256016770	ZVTDLPBHTSMEJZ-IQYAEJQTSA-N	731.844	3.144	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@H](C(=O)OC)Oc4ccccc43)C2)cc1Cl	260739966	KXYLHIPSYRGFQK-KSFYIVLOSA-N	523.007	3.107	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)Oc3ccc(C(C)(C)C)cc32)cc1	260888456	OEQLVYZLHIDSHL-SSEXGKCCSA-N	657.811	3.465	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260991308	PYQWEHIBVKLXEZ-UXHICEINSA-N	506.644	3.079	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1OC	408614996	KPDDEVOTHMMJTG-UHFFFAOYSA-N	571.652	3.098	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C\c3ccc(C(=O)O)cc3)c2=O)=N1	408837757	MZFVKHUWAUIGOB-JUTHHCEFSA-N	520.563	3.005	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408905924	GITAZYWEVQWUCL-JDCXBEBJSA-N	538.622	3.223	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Br)OCO4)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409040744	UJAOYOGXNIRETC-QBEFQMMVSA-N	659.511	3.240	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Br)cc1	409322175	JCQGPGSPAWZYBG-UHFFFAOYSA-N	544.493	3.419	0	40	KGAB	
COc1ccc(OCCNC(=O)[C@@H]2CCC(=O)NC3(CCCCC3)C(=O)N[C@@H](C(C)C)COc3ccccc3C(=O)N2)cc1	643579348	UBAGVAVUKGWZEA-RRPNLBNLSA-N	608.736	3.121	0	40	KGAB	
COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccnc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O	918779	FGEYJRUJVVBWMB-UHFFFAOYSA-N	523.567	3.118	0	40	KGAB	
COC(=O)C1=c2s/c(=C\c3ccc(C)cc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1	1773351	FIQCHKMDYGMAHF-YLXJWSIRSA-N	558.681	3.035	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OCC)c(C)c2)CC1	22247377	NXOLVOWNTLTMDL-QHCPKHFHSA-N	502.633	3.085	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccc(C)cc2)cc1	22346025	RRIIRLDJPCYTBE-IBGZPJMESA-N	516.641	3.480	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)C(C)C)cc1	38140061	ZXGIPJMCWZTGFW-ZEQRLZLVSA-N	544.693	3.090	0	40	KGAB	biogenic
COc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335075	VQOPNZGKEUPNKK-RCRUUEGKSA-N	617.659	3.251	0	40	KGAB	
COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)c1	100337856	WTNXBFYMMWZBQO-BTYSJIOQSA-N	557.607	3.234	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)sc2cc(C)ccc21	100876089	KZIPDIUJDOALFY-QXXHGPKRSA-N	501.630	3.488	0	40	KGAB	
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(F)cc5)[C@H]34)[C@@H]2C1=O	100922523	WBCREZAIJXHMHW-CAZIITTCSA-N	502.589	3.158	0	40	KGAB	
COc1ccc(CCNC(=O)CCn2c(SCc3cc(=O)n4ccccc4n3)nc3cc4c(cc3c2=O)OCO4)cc1OC	102755438	QXVWQHXHABCDAH-UHFFFAOYSA-N	615.668	3.192	0	40	KGAB	
CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)cc1	102993201	WRQJVUJGYBKNSK-UHFFFAOYSA-N	561.414	3.099	0	40	KGAB	
CCCCCn1c(COc2cccc(C)c2)nnc1S[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	103063797	JWCGRMXRLGISSZ-PLPYLBSESA-N	620.725	3.104	0	40	KGAB	
CN(C(=O)CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1	103132783	LLQNIDDRSZTVMP-MRXNPFEDSA-N	531.063	3.056	0	40	KGAB	
COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)cc2)c1	222737798	HOUQJZZPKNWKCH-UHFFFAOYSA-N	533.628	3.072	0	40	KGAB	
Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCCCNc1ccnc2cc(Cl)ccc12	222795909	NDZGSFZVZONRLP-UHFFFAOYSA-N	533.050	3.215	0	40	KGAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)c(Cl)c1	222840726	VHSJNSPYZVOFNG-UHFFFAOYSA-N	515.028	3.482	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222852518	RMJUKULGNDHSAS-LJQANCHMSA-N	543.617	3.202	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	222892141	WTSSBTGOFKEYHY-NRFANRHFSA-N	509.628	3.451	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223145378	JVWWDOAKIWHYBO-QFIPXVFZSA-N	510.056	3.448	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223654655	RHKWATQKVYEKMG-DEOSSOPVSA-N	531.675	3.386	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223787618	OWJDOIOZZDELMG-CQSZACIVSA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	224003674	ALFDJQIPYJSRSS-OAQYLSRUSA-N	503.665	3.412	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224459020	ULGRNHSAUWEYOP-GOSISDBHSA-N	512.415	3.081	0	40	KGAB	
COc1ccc(NC(=O)N2CCC(O)(c3csc(CN4CCN(c5ccccn5)CC4)n3)CC2)cc1	225427556	DXNOZQFYWUGUET-UHFFFAOYSA-N	508.648	3.384	0	40	KGAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1	226031968	DLUFXMLMHPJIKO-UHFFFAOYSA-N	550.102	3.242	0	40	KGAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NCCC(C)C)cc1	260722356	NZZRSDUMCGAUIQ-OAQYLSRUSA-N	503.665	3.036	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)Oc3ccccc32)cc1	260838402	ROINKDIGOBQDKJ-SSOJOUAXSA-N	510.568	3.300	0	40	KGAB	
C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1	409156340	SAFBMRKIEXQHCX-ZVDOUQERSA-N	507.587	3.253	0	40	KGAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)Cn3ccc4ccccc43)CCO2)ccc1Cl	585285620	LVGMOQCVGCPDFE-GDLZYMKVSA-N	539.076	3.444	0	40	KGAB	
COc1ccccc1CN1CCC2(CCOc3cc(-c4ccccc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1	1548889036	FDHGQYHZMQSBPB-SXOMAYOGSA-N	591.730	3.420	0	40	KGAB	
COc1cc([C@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)c2cnccn2)cc(OC)c1OC	920817	UVKIKGAXPXEHCY-GBXCKJPGSA-N	512.607	3.314	0	40	KGAB	
O=S(=O)(c1ccc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)c(Cl)c1)N1CCOCC1	3280582	WOADXGLVTXERAV-UHFFFAOYSA-N	551.090	3.479	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(Cc1ccccc1OC)C(=O)c1snc(C(N)=O)c1N	6462263	KGSSXWZBOZIFKU-FQEVSTJZSA-N	513.620	3.423	0	40	KGAB	
CCOc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2cccc(F)c2)[C@H](C)C(=O)NC2CCCC2)cc1	6601175	ZYQKFBNVAIUWIM-NNIOICJLSA-N	517.623	3.392	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccccc1OC(C)C	8454181	MUSVFDFXDDAYOK-YHHBSCGTSA-N	537.638	3.015	0	40	KGAB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(S(C)(=O)=O)ccc4n3C)cc2)C1	9444906	FUJOYDXQXXVYNI-JZLCZTKTSA-N	521.686	3.051	0	40	KGAB	
CN(C)S(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1)c1ccccc1F	9694854	OWMWOMTUAATFNV-UHFFFAOYSA-N	511.579	3.081	0	40	KGAB	
C[C@@H](OC(=O)C1(c2ccc(F)cc2)CCCC1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	12311487	ZGPYSFHZEBPGQP-GOSISDBHSA-N	504.580	3.229	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)ccc1C	12562685	PGMSXWGSJSVMHH-UHFFFAOYSA-N	503.602	3.307	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc(C(=O)c4ccccc4)cc3)CC2)c(C)c1	19831940	QFRIXZUJWZQYQF-RUZDIDTESA-N	508.640	3.281	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3ccc(C(C)(C)C)cc3)CC2)cc1	23078385	GBRZBDCRWOFVFT-UHFFFAOYSA-N	502.633	3.138	0	40	KGAB	
COc1ccc(CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)cc1OC	30867967	USLVEBUYVKEFDT-UHFFFAOYSA-N	500.573	3.476	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1Br	44904576	ZFDZQRHECBSUKB-UHFFFAOYSA-N	505.412	3.052	0	40	KGAB	
COc1ccc([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)cc1OC	100872264	MGJGEPWBAAEUCU-RPSZBJEGSA-N	558.678	3.426	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	139678637	WEKIJGMGTWBMGO-UHFFFAOYSA-N	605.666	3.224	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223828922	FMLRYNTVJJDLIZ-QGZVFWFLSA-N	513.035	3.035	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224576917	JWJKVZRBHCQNBV-QFIPXVFZSA-N	517.648	3.069	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224657714	JNPHZYOYMMQICM-MRXNPFEDSA-N	575.444	3.138	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225153503	BTYLGBNADKNKCN-RTBURBONSA-N	509.072	3.285	0	40	KGAB	
COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)cc1	225208697	KGGLMCHXMRNKSA-RPWUZVMVSA-N	502.604	3.165	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2nnc(SCC(=O)OC)s2)S(=O)(=O)c2ccc(F)cc2)cc1	225710907	JUNISMRCAOQZOA-UHFFFAOYSA-N	540.620	3.175	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC	226062990	VFSCKNXUHVSZJI-UHFFFAOYSA-N	615.774	3.081	0	40	KGAB	
COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21	245230003	JUQPCGQBMNDJTC-FLSMRUOLSA-N	504.514	3.362	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)CC1	408550716	GTKIMRTXIZDAMN-UHFFFAOYSA-N	502.633	3.039	0	40	KGAB	
C[C@H](C(=O)Nc1ccccc1C(=O)N1CCCCCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704940	VZTCGGKHPSDOSZ-GOSISDBHSA-N	501.605	3.267	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	409023357	LBQYWOAROMFAIT-YLVTVWEBSA-N	559.040	3.486	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409086168	GCMGCAHVSINZII-XXMKCSCWSA-N	521.639	3.129	0	40	KGAB	
COc1ccc(Cl)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n21	409158920	YPIOVSDYSIPSNJ-FSFYKJEYSA-N	626.131	3.086	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)Nc2ccccc2F)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409378048	MUPYMSUGTRUSGR-FCHUYYIVSA-N	511.458	3.317	0	40	KGAB	
CC(C)(C)OC(=O)N1CCC2(CC1)c1nnnn1C[C@@H]2C(=O)N(Cc1ccccc1)Cc1ccc(C(=O)O)cc1	585091823	VQRAHSCDSQCISQ-HSZRJFAPSA-N	546.628	3.499	0	40	KGAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)c(F)c3)C2)ccc1OCCn1ccnc1C	585288262	ZOKAPOBSLSATLP-UIOOFZCWSA-N	520.001	3.448	0	40	KGAB	
Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)[C@H](N)Cc2cccc(F)c2)CC1	2037883933	KCEWCPRHAGCNJW-RUZDIDTESA-N	538.664	3.112	0	40	KGAB	
COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)Cc2nnnn2Cc2ccco2)cc1	1373958	CJLIYQSEXYFXTP-UHFFFAOYSA-N	514.542	3.138	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)sc(C)c1C	3373891	ZDAKZDMHZADMCE-LFAOLKIESA-N	544.051	3.255	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6631730	JMGFJUIFBIYPDC-QFIPXVFZSA-N	506.607	3.224	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC(=O)NCc3ccccc3)c(=O)n2[C@@H]1c1ccc(O)c(OC)c1	8397761	HSKCWRCMVNKTIW-KOBOZNMDSA-N	613.692	3.208	0	40	KGAB	
C[C@H]1C[C@@H](C)CN(C(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccco4)cc3)c(=O)c3ccccc32)C1	9616670	DOZTVVQVGCIJEA-OYRHEFFESA-N	528.609	3.239	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2	12539156	JDNZJHXLLIMTEN-UHFFFAOYSA-N	509.536	3.258	0	40	KGAB	
O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)N[C@H]1CCCc2ccccc21	12660459	YULNGCLZYKGTGF-FQEVSTJZSA-N	527.565	3.254	0	40	KGAB	
O=C(NCc1ccc(-n2ccnc2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	30858614	UHVRSJZUYLCMHH-UHFFFAOYSA-N	517.449	3.493	0	40	KGAB	
CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(I)cc2)CC1	59331729	SSPQTFUDCQBNLB-UHFFFAOYSA-N	522.412	3.477	0	40	KGAB	
O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59837375	XKUXFQZXEOGLOE-UHFFFAOYSA-N	541.695	3.021	0	40	KGAB	
CCCCn1c(N)c(N(CCOC)C(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)c(=O)[nH]c1=O	95567351	YRCMUKZWGINSQJ-NRFANRHFSA-N	542.036	3.113	0	40	KGAB	
Cc1ccc(C)c(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5ccc(S(=O)(=O)NC6CCCC6)cc5)CC4)nc32)c1	100445845	UYNPSOBIYQERMM-UHFFFAOYSA-N	625.777	3.381	0	40	KGAB	
Cc1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5ccc(S(=O)(=O)NC6CCCCC6)cc5)CC4)nc32)cc1	100445930	VMSDXZPZFGSOHI-UHFFFAOYSA-N	625.777	3.463	0	40	KGAB	
O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	103076790	AZFJQZXZWUIKJU-UHFFFAOYSA-N	577.659	3.334	0	40	KGAB	
O=S(=O)(c1ccccc1)n1c(I)cc2cc(I)cnc21	108339591	GKLOCJJNUKWHLB-UHFFFAOYSA-N	510.094	3.483	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222534720	DOJMNKMXTRNKOX-QFIPXVFZSA-N	509.072	3.285	0	40	KGAB	
CCCSc1nnc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)s1	222930116	UMTPWXYNCGIVFE-UHFFFAOYSA-N	512.420	3.050	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223153796	HUPCGBCTCWNWRH-AREMUKBSSA-N	525.646	3.364	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223704624	YLEKNSQXPVWUIL-HNNXBMFYSA-N	577.872	3.264	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223948918	GRNJLRBPWILJOQ-QGZVFWFLSA-N	570.506	3.176	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224753638	FYDXBRPXXZSZIQ-GOSISDBHSA-N	524.481	3.467	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225360212	JIBZGSHUNAIMPM-QZTJIDSGSA-N	540.082	3.455	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225536627	SJCNRNNGPKZHBK-RUZDIDTESA-N	511.619	3.286	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225626456	QWHNJKFNJWWPRI-OXQOHEQNSA-N	506.024	3.207	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225672882	ZLVMXHFWLLPMCD-SFHVURJKSA-N	520.051	3.454	0	40	KGAB	
CC(C)CCN1C(=O)[C@@H]2[C@H](C(=O)NCc3cccs3)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccccc1	245230748	YBKMKZAFLQQONP-BTKREZLGSA-N	507.656	3.268	0	40	KGAB	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[C@]1(C)O[C@@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)C=CC=C(C)C2	253639774	QWPXBEHQFHACTK-WCIRIBRXSA-N	565.063	3.117	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)cc1	408704818	TXFXINYUIUUJOQ-UHFFFAOYSA-N	561.638	3.410	0	40	KGAB	
CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC	409099641	SNCOAIWMKXFVFI-VCHYOVAHSA-N	501.923	3.130	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@H]1c1ccccc1OC	409104843	ISJFNMAENHKTCO-FOYGFLCZSA-N	564.645	3.355	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@@H]1c1cc(Br)ccc1OC	409175061	YWUSPXXUVDPOKY-CWJUKMOQSA-N	700.608	3.206	0	40	KGAB	
CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)CC)CCOCCOCC1	584906336	VCZNKHZKSKYVPC-KDDXCEFCSA-N	797.050	3.127	0	40	KGAB	
CCN1CC(=O)N[C@@H](C(C)C)COc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CCC1=O	643578707	NQMBVRPWELWUSL-LOSJGSFVSA-N	568.690	3.180	0	40	KGAB	
Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3C(F)(F)F)n2Cc2ccc(F)cc2)n(C)c1=O	798873	OIVOFPWTLNXMCS-UHFFFAOYSA-N	521.496	3.371	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccncc3)n2)o1	904068	RPCRZNCBHNIKSF-HOFKKMOUSA-N	552.595	3.254	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3OC(C)=O)c(=O)n2[C@H]1c1ccccc1Cl	1190190	BMIUADKJSQJMQB-IZBTWGKQSA-N	555.008	3.302	0	40	KGAB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	1466851	ICZZZCKRLNPKMF-AYWGPLOBSA-N	531.659	3.423	0	40	KGAB	
Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)NC(=O)[C@H]1COc2ccccc2O1	2651754	PPMFTCVYTDTQCR-GOSISDBHSA-N	504.326	3.186	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1	2683026	DZGSORAAVFSOGK-LJJBLSSYSA-N	508.621	3.446	0	40	KGAB	
COc1cc(OC)cc([C@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	13029627	RYKISZGPOOOZDQ-KDYSTLNUSA-N	521.618	3.256	0	40	KGAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCC3)N(Cc3cccs3)C(=O)[C@H]24)c(O)c1	100436340	DBUURISSFWGRAN-DZLIRUNISA-N	508.596	3.055	0	40	KGAB	
COc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)Nc4cccc(NC(C)=O)c4)s3)CC2=O)cc1	100917836	FMKYWPJXZQDQGI-OAHLLOKOSA-N	540.627	3.228	0	40	KGAB	
COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n12	102442136	JUFYXIYZGZEJSM-FUFCZKMDSA-N	512.587	3.438	0	40	KGAB	
CCn1cc(C(=O)N2CCC(N3CCCCC3)CC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1	102920599	XYXNMVXZXGRCQW-UHFFFAOYSA-N	549.141	3.158	0	40	KGAB	
O=C(CN1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1	103006266	PRHORDNQEQSZSD-UHFFFAOYSA-N	531.988	3.299	0	40	KGAB	
O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCCN1C(=O)S/C(=C/c2ccc(Cl)c(Cl)c2)C1=O	103022818	PJZVZKCWWHFHFH-ZJLQCSDHSA-N	508.383	3.097	0	40	KGAB	
COc1ccccc1N1C(=O)[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)C1=O	103151645	DLNGBFWGFYBRBJ-RCXJIHSJSA-N	508.538	3.366	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)ccc2Cl)C[C@H](C)O1	195529262	OENMYQFODNMISZ-DRCYAFTPSA-N	501.045	3.378	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223652836	WJXOPFIEVPKIPS-QFIPXVFZSA-N	507.628	3.322	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1Cl	224107563	AFPGKGPDUSMLCK-UHFFFAOYSA-N	510.996	3.118	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224192235	IBPUPRRAUXEHPV-FQEVSTJZSA-N	501.649	3.153	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224538137	NYTLUXZTNHGOOI-NRFANRHFSA-N	514.019	3.197	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224560187	ZICRMKUVYSUYBL-HSZRJFAPSA-N	527.643	3.096	0	40	KGAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225647393	KSDKIBWZHJJSBG-SANMLTNESA-N	563.676	3.396	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	225756740	CYPXNPMGKCGEDW-NFBKMPQASA-N	503.665	3.492	0	40	KGAB	
CS(=O)(=O)Nc1cc(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)ccc1Cl	225970357	LTTGYSGQMGGRBR-QHCPKHFHSA-N	514.003	3.478	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H]2[C@H]3C(=O)N(c4cccc(C(C)=O)c4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)cc1	245230770	YMCJCXKAVNPDDZ-BDDASPIOSA-N	545.636	3.174	0	40	KGAB	
CN(c1cc(C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)ccc1Cl)S(C)(=O)=O	260833372	VRAYGISQOWGCKV-HSZRJFAPSA-N	514.003	3.460	0	40	KGAB	
CC(=O)Nc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408687194	OLHJUCBRSNNZDV-SALAOISXSA-N	523.545	3.019	0	40	KGAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc(C(=O)OC)c1	408693423	SZEBJKRCXMQNAZ-UHFFFAOYSA-N	504.561	3.085	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408926345	TXHIMYIYWDOUDG-HSELDNCXSA-N	542.997	3.198	0	40	KGAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)ccc1O	409084136	BNSUXVWMWNJPCD-KMBIYUNPSA-N	551.665	3.225	0	40	KGAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)N5CCOCC5)c(OC)c4)c(=O)n32)c1	409161468	XSEIBTNIZJKAHH-DFXMODJXSA-N	654.745	3.129	0	40	KGAB	
COC(=O)COc1c(I)cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	409385481	KVHFACGSCJVYBJ-LZYBPNLTSA-N	587.344	3.468	0	40	KGAB	
CCN(CC)CCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br	575423678	PTNJPXIGZACTJG-OAHLLOKOSA-N	546.347	3.121	0	40	KGAB	
COc1ccc(-c2coc3cc(OC(=O)[C@H](C)OC(=O)[C@H](C)OC)cc(OC(=O)[C@@H](C)OC(=O)[C@H](C)OC)c3c2=O)cc1	725394445	HWDWFKJGFXEMLO-XLAORIBOSA-N	600.573	3.213	0	40	KGAB	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H](O)[C@H](O)C(=O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	1549184253	HXHLXXMORMBTQM-BVVZMBMGSA-N	518.691	3.328	0	40	KGAB	
CC(=O)O[C@@H]1C=C[C@](C)(O)C(=O)[C@@H](C)CC=C[C@@H]2[C@@H](O)C(C)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321	2060993608	NAIODHJWOHMDJX-GRKWBADCSA-N	507.627	3.061	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)Nc3ccc(F)cc3)C2)cc1	3841418	PWOQOQIRBDYDGP-DLBZAZTESA-N	512.563	3.448	0	40	KGAB	biogenic,in-vitro
C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)c3cccc(F)c3)nc1[C@H]2CC(=O)N1CCOCC1	4222483	AYQLGYDTZLUOHI-BWSFKYGTSA-N	531.650	3.199	0	40	KGAB	biogenic,in-vitro
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)N1CCC(Cc2ccccc2)CC1)OCO3	6446397	MTZPTCWMPALSRV-WXVAWEFUSA-N	528.613	3.466	0	40	KGAB	
COc1cc(/C=C2/N=C(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)N(c3ccccc3)C2=O)cc(OC)c1OC	8416742	MOCFZRDEZIFEOG-HZHRSRAPSA-N	610.714	3.196	0	40	KGAB	
Cc1ccc(-c2nnc(Nc3ccc(C(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1	18117040	QSBQHOUVJXIOBF-UHFFFAOYSA-N	516.627	3.384	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccccc1)N1CCN(c2ccccc2)CC1)OCO3	20081024	FYULKVZGTCDZKG-HHHXNRCGSA-N	521.581	3.203	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O	20488612	CTCIJCODRJPQPQ-OAHLLOKOSA-N	518.057	3.137	0	40	KGAB	
COc1ccccc1N(CC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1ccccc1	22313111	DYUMMXZZZNDZJJ-GOSISDBHSA-N	502.614	3.171	0	40	KGAB	
COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c1	38145783	PFLVVEJGYCXRAT-IRPSRAIASA-N	556.623	3.468	0	40	KGAB	
COc1ccc(OC)c(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1	41077563	WMQOLEVLMGZCMZ-UHFFFAOYSA-N	520.615	3.493	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	60060889	UWHCZEMKDXRSSZ-JOCHJYFZSA-N	549.715	3.093	0	40	KGAB	
COC(=O)Cn1c2c(sc1=O)[C@@H](c1cc(OC)c(OC)c(OC)c1)CC(=O)N2c1ccc(OC)cc1	66087791	LZTKPOJXWTZEMP-QGZVFWFLSA-N	514.556	3.318	0	40	KGAB	
Cn1c(=O)c2c(nc(N3CCN(c4ccccc4)CC3)n2CCSc2nc3ccccc3s2)n(C)c1=O	96019864	JCKAYWLKLXQQAW-UHFFFAOYSA-N	533.683	3.162	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	100936003	XBVHITYPUZKQOX-IMEWXKHHSA-N	530.549	3.417	0	40	KGAB	
CCOc1ccc(CCNC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3c2c(C)nn3CC)cc1OCC	101274022	OQMBAEOUOABSSD-UHFFFAOYSA-N	547.656	3.087	0	40	KGAB	
Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)n1	222729100	AVRQMAJYKCBPGO-UHFFFAOYSA-N	515.539	3.220	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222893266	HDXGXEIHRWTJGX-OAQYLSRUSA-N	509.628	3.096	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223118046	UPFNQDXIAJBAGQ-HXUWFJFHSA-N	531.675	3.336	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223247186	IDKXXFOVUWWCMW-IRXDYDNUSA-N	550.475	3.316	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223989312	VUZPMXXOCOLMRE-QGZVFWFLSA-N	540.480	3.086	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1	224478686	RPKDZAAYRYKIPL-UHFFFAOYSA-N	556.512	3.422	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225235347	FEFVTXBQBYGJLU-OAQYLSRUSA-N	540.082	3.457	0	40	KGAB	
O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226078743	MZKYPQMBCWNQBS-UHFFFAOYSA-N	555.722	3.063	0	40	KGAB	
CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)N[C@H](C)C(=O)O)S2)cc1	252445434	AIHVMDXDZWLVQM-KBJGYGKASA-N	508.600	3.386	0	40	KGAB	
CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1I	409123799	DXZQIGDCMPIGGF-BJMVGYQFSA-N	559.119	3.415	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(OC)cc1	409140601	KDNZUZRWPFVURS-MOBKVPTQSA-N	582.476	3.306	0	40	KGAB	
Cc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1Cl	409186014	VARHJKUHEOOIPH-QHCPKHFHSA-N	534.059	3.351	0	40	KGAB	
CN(C)c1ccc(C(=O)N2CCc3cc(C(=O)NC[C@@H](O)CN4CCc5ccccc5C4)ccc3C2)cc1	1772820565	MQBNHAAEDHNZCH-GDLZYMKVSA-N	512.654	3.100	0	40	KGAB	
COC(=O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	1442248	FHNAEWLRCLGCMD-QFIPXVFZSA-N	510.568	3.245	0	40	KGAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Nc1cccc(Cl)c1Cl	3348678	KWKVOOBQPORQFI-UHFFFAOYSA-N	507.779	3.463	0	40	KGAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1OC	6074426	UFQMTTABHRZNKP-OAQYLSRUSA-N	543.621	3.279	0	40	KGAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](CC(C)C)C(=O)NC2CCCCC2)cc1	6135027	SDQPZYGFMUCWSR-IBGZPJMESA-N	501.653	3.339	0	40	KGAB	
Cc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@H](C)C(=O)OCC(=O)Nc1ccccc1C)C2=O	6166180	IMMZKYGIQIPHFU-LJQANCHMSA-N	557.559	3.265	0	40	KGAB	
CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccc(F)cc2s1	10067631	GKOCEMHSFBWYDZ-UHFFFAOYSA-N	506.625	3.055	0	40	KGAB	
Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)cc12	19940897	GNKAXWAHCPUYLY-SANMLTNESA-N	523.597	3.320	0	40	KGAB	
O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc(C(=O)O)cc1	19952601	JEDYNFTXLGVXHJ-ZVHZXABRSA-N	516.373	3.493	0	40	KGAB	
COc1cccc(N2CCN([C@@H](c3cc4cc(OC)c(OC)cc4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1	19973360	TVDROLFASSOLHR-VWLOTQADSA-N	533.633	3.207	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1	20043524	URUICNCZOQWPQF-UHFFFAOYSA-N	503.602	3.435	0	40	KGAB	
CC(C)CN(C(=O)COC(=O)c1c2c(nc3ccccc13)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	38139859	GWHGYCWONNXGIV-UHFFFAOYSA-N	541.608	3.050	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1	59838788	UKGUHAWMKGTRCS-UHFFFAOYSA-N	570.133	3.240	0	40	KGAB	
CN(C)S(=O)(=O)c1cccc(COC(=O)[C@@]23C[C@H]4CC[C@@]2(C)[C@@]4(C)CN3S(=O)(=O)c2ccc3c(c2)OCCO3)c1	100816081	FQDWSQKUODKNGA-DLMOMKDTSA-N	590.720	3.021	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1OC	106208377	WTTHPTKQYKUXPZ-UHFFFAOYSA-N	553.637	3.216	0	40	KGAB	
COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1	110526385	RDKDARZOMMLDQF-XWXLMPLOSA-N	538.670	3.450	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	222831368	RAQSTEIGKJWVED-NRFANRHFSA-N	539.654	3.453	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223208748	LVPLCZXBEKKRQM-GOSISDBHSA-N	540.082	3.457	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223937202	URHAJIKYBFCXDS-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	225530697	KNSIXSKNJPRRQI-AREMUKBSSA-N	507.656	3.456	0	40	KGAB	
O=c1sc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc2n1Cc1ccccc1Cl	225804696	VNMXIGDKHCQBKD-UHFFFAOYSA-N	564.110	3.460	0	40	KGAB	
Cc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3CCN(c4ccccc4)CC3)n2)cc1	225943514	ZJYLJUPNCPFLQU-UHFFFAOYSA-N	503.676	3.435	0	40	KGAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(OC)cc1)N1N=Cc3ccccc3[C@@H]21	247806845	AANUQHGLJCTRSU-NDBXHCKUSA-N	509.518	3.243	0	40	KGAB	
CC(=O)O[C@@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@@]1(O)COC(=O)CC(C)C	253388243	DCZPAFXGNAJXHQ-VYBJIGNRSA-N	526.623	3.293	0	40	KGAB	biogenic,in-vitro
CCN1CCN(CC(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)CC1	257276735	NUWZBWNLRHKCPH-MHZLTWQESA-N	505.103	3.368	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2	260827893	ZGAMLBUFRHRXIP-OAQYLSRUSA-N	573.712	3.489	0	40	KGAB	
C[C@@H](C(=O)Nc1ccccc1C(=O)NCCc1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408703999	ICKRBHKBXHGXEQ-IBGZPJMESA-N	523.611	3.224	0	40	KGAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409026494	QRLZVLRXGKDBCK-UHFFFAOYSA-N	511.575	3.094	0	40	KGAB	
COc1c2c(c(CNC(=O)c3cccc(NC(=O)COc4ccccc4)c3)c3c1OCO3)CCN(C)C2	524729937	OYSADJQTNNRUKQ-UHFFFAOYSA-N	503.555	3.359	0	40	KGAB	biogenic
COCc1nc([C@H](NC(=O)C[C@@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)c2ccc(OC)cc2)n[nH]1	604404245	MBQGXLQEBSEXBU-UQBPGWFLSA-N	550.568	3.069	0	40	KGAB	biogenic
COc1cccc(-c2ccc3c(c2)OCCC2(CCN(C(=O)NC4CCCCC4)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1	1548889758	KDULBQMZZKGEAS-VPUSJEBWSA-N	626.776	3.262	0	40	KGAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1	1828798	YRYWJOACBGPZTO-QKSFETHESA-N	562.575	3.376	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc3ncccc3c2)c1N	6446455	CQGZQBOZGUKTKY-XXBNENTESA-N	530.610	3.056	0	40	KGAB	
CCOc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6631365	WQBZIDAAUWVVOE-UHFFFAOYSA-N	522.606	3.238	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)c(OC)c1	6924573	QEXUFDAMYGHVFX-QFIPXVFZSA-N	541.605	3.427	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1	10299882	CMRYLSYBRRDBTJ-UHFFFAOYSA-N	524.039	3.461	0	40	KGAB	
CCOC(=O)CCCNC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2o1	12529054	CEIDQISQJSBYRW-UHFFFAOYSA-N	507.590	3.189	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1	16187570	AJXXEROMVZPDAN-UHFFFAOYSA-N	523.655	3.258	0	40	KGAB	
COc1ccc(CCN(Cc2cc3cc(C)ccc3[nH]c2=O)Cc2nnnn2C[C@H]2CCCO2)cc1OC	20081540	DBYWAPWYIJLTNH-HSZRJFAPSA-N	518.618	3.264	0	40	KGAB	
COc1ccc(CCN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1OC	100285034	AQYYVNULJWFWJO-AREMUKBSSA-N	589.674	3.290	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3Br)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	105501236	BKOJQGLCWIQFIU-IYMWYRQMSA-N	557.422	3.298	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	222403515	FOQQODRPYCQUDL-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
O=C(NCCc1ccccc1)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)c2ccccc2O1	222649398	RERZDVALHFHRIB-MUUNZHRXSA-N	563.676	3.439	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222717328	SJRDKQUGAWJRRO-UHFFFAOYSA-N	521.592	3.203	0	40	KGAB	
C[C@H](C(=O)NCCN1CCOCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222868301	HLJAKNHWNDEYAL-JOCHJYFZSA-N	616.687	3.010	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2nnc(SCC(=O)OC)s2)S(=O)(=O)c2ccccc2)cc1	223217773	DMBZABBMSDXQMA-UHFFFAOYSA-N	522.630	3.036	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224055172	KSXCRBBCIUBLJG-FQEVSTJZSA-N	501.649	3.246	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224219729	NZPPOHMXWAGEMN-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1	224225503	VIGKPJAPRQNOJV-UHFFFAOYSA-N	566.101	3.365	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccccc3OC)Oc3ccc(C)cc32)cc1	224517055	PAPCOUUMPOLBNU-VWLOTQADSA-N	512.584	3.164	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224695462	XDACMBAAAUPBLX-QGZVFWFLSA-N	557.486	3.143	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	225371360	HMUYXRKXQWHOSD-QHCPKHFHSA-N	503.665	3.412	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225461211	KTHXLRLVBOQBRZ-INIZCTEOSA-N	528.444	3.298	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225709219	MQEMDZJSFIGCRA-NRFANRHFSA-N	571.481	3.389	0	40	KGAB	
O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccccn1)CC2=O)NCCN1CCCC1	253407614	WRKHXXPYIUHTRX-ZVQWTTKBSA-N	531.701	3.099	0	40	KGAB	
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](CC(=O)[C@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C	256331603	WTBZNVRBNJWSPF-AKFOUINVSA-N	558.712	3.499	0	40	KGAB	biogenic,in-vitro
COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	260751276	QAEWEFZBLLDHKS-GOSISDBHSA-N	510.056	3.099	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1OC	260785143	LKTRGQCPNNCCEZ-HXUWFJFHSA-N	531.675	3.254	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260876911	BQHLXWSBFZSGED-RTWAWAEBSA-N	503.665	3.492	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(C)(=O)=O	408621798	OGOMLVJJTJWPKA-UHFFFAOYSA-N	505.376	3.198	0	40	KGAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1	408702332	BKAXCKXLPXDRMU-GOSISDBHSA-N	575.665	3.369	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(SC)c(C(=O)N4CCOCC4)c3)cc2)c1	408714898	SFDNJPGTGDVFMW-UHFFFAOYSA-N	607.732	3.500	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409099252	KKZTWNMJEJPJLD-POEBIKTISA-N	564.645	3.350	0	40	KGAB	
CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCN(C(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)CC)CCOCCOCC1	584906335	VCZNKHZKSKYVPC-HEZBSTJDSA-N	797.050	3.127	0	40	KGAB	
O=C(CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccc2nc(C(F)(F)F)[nH]c2c1	2037879608	HANGBDXSIFVHPR-MUUNZHRXSA-N	584.599	3.487	0	40	KGAB	
COc1cc([C@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	6074384	LONHHMAXCGJZHN-KBMIEXCESA-N	539.633	3.121	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	6488593	XKHLSEKHTOPJMC-FNUHDPNESA-N	590.439	3.420	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C[C@H]4CCCO4)c3C)c(=O)n2[C@H]1c1cccc(OC)c1OC	8452836	QCBFVGHLKIMOLI-QEWBETJCSA-N	565.692	3.413	0	40	KGAB	
O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1	9529974	WSACBQXXMSBODK-RPWUZVMVSA-N	512.701	3.051	0	40	KGAB	
CC[C@@H](C)[C@@H](NC(=O)CNC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O	16032657	CUTOLBXTRSOVQN-PUAOIOHZSA-N	508.571	3.111	0	40	KGAB	biogenic
COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(Br)cc2)c(Cl)c1	20023204	SOPNIBUEBHQBFF-ZDUSSCGKSA-N	505.818	3.283	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)C2)c(C)c1	20032117	BYDDWKQKYAMEKF-QHCPKHFHSA-N	533.716	3.113	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccc(OC)cc4)CC3)cc2c1	22866568	OWHAYWVVWLONQH-LEAFIULHSA-N	543.672	3.172	0	40	KGAB	
O=C(c1ccc(Cl)cc1)c1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	26571125	UVGIWMMAGJNXIS-HSZRJFAPSA-N	515.031	3.317	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)cc1OC	32735821	GJXUNIOGZUXSRY-QFIPXVFZSA-N	510.616	3.099	0	40	KGAB	
CCOC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	38145965	RHNWWYHFBCTZAP-QDPGVEIFSA-N	593.633	3.273	0	40	KGAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C(C)C)N3C(=O)c4ccccc4C3=O)cc2)nc(C)n1	38216470	AJTQUMGOIPECIF-QFIPXVFZSA-N	507.572	3.154	0	40	KGAB	
COc1cc2c(cc1OC)C(C[C@H]1CN(S(=O)(=O)c3ccc(F)cc3)CC[C@H]1CC(=O)O)=NCC2	49590434	LEMZTYZMAWUEPM-WMZOPIPTSA-N	504.580	3.380	0	40	KGAB	biogenic,in-vitro
O=C(Cn1nnc(-c2ccccc2NC(=O)c2cc3ccccc3oc2=O)n1)Nc1ccc2c(c1)OCCO2	100343343	KULIZPQLFSFACC-UHFFFAOYSA-N	524.493	3.109	0	40	KGAB	
CCC[C@@H](c1nnnn1C(C)(C)CC)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	100384998	KBTXONGACCQHSL-DEOSSOPVSA-N	553.708	3.497	0	40	KGAB	
COC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21	100422456	PESAXFZMUHTCOE-NHICWYPXSA-N	528.561	3.425	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(c2cccc(-n3cnnn3)c2)S(=O)(=O)c2ccc(OCC)cc2)cc1	101141144	XPHFRVNHEQXJCA-UHFFFAOYSA-N	529.600	3.044	0	40	KGAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccc(OC)cc1OC	102252514	YOBWFKNHHZGVED-FCHUYYIVSA-N	534.535	3.251	0	40	KGAB	
CC(=O)O[C@H]1[C@@H](CO[C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	150423124	PPFUFQNAUPRSAK-UWTHZRTJSA-N	792.743	3.119	0	40	KGAB	
O=[S@](O[C@@]1(C2=NCCN2)[C@H](c2cccnc2)C(S(=O)(=O)c2ccccc2)=C2NCCN2[C@H]1[S@](=O)Oc1ccccc1)c1ccccc1	150602752	NUYBYFCXANVATG-QETYFKBISA-N	689.841	3.276	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1OC	215908919	ZOTLCLDOSREVKN-UHFFFAOYSA-N	551.687	3.161	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222428817	XPCJLXKFBJYILF-JOCHJYFZSA-N	519.664	3.110	0	40	KGAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	222722798	ZRHLDMUDNPGTGM-AREMUKBSSA-N	537.638	3.254	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223612130	ZXXNODYYARAOIF-QHCPKHFHSA-N	518.680	3.030	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	225004529	NIFQEOOQTRVVCU-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225123758	UITARPVKJOTHRZ-QHCPKHFHSA-N	531.675	3.256	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225191505	NQXJERZSYXWOGE-QZTJIDSGSA-N	538.066	3.209	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225394255	RSLGTXNNXOFMGV-QZTJIDSGSA-N	540.082	3.455	0	40	KGAB	
CC[C@H](NC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC)c1ccc(S(C)(=O)=O)cc1	225436305	RBQOAQQFBZUNHX-QHCPKHFHSA-N	522.689	3.473	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225480918	NEBNSDFFNSYORX-HNNXBMFYSA-N	530.872	3.340	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225523660	HNEJUGIKJQHAME-SFHVURJKSA-N	510.056	3.365	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)s1	225573170	FSCOZQWMHPMPRS-INIZCTEOSA-N	541.032	3.052	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225656404	PKESUJSCJCGMBH-SFHVURJKSA-N	510.056	3.365	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225720758	VQCNAAYHWTZLJK-SFHVURJKSA-N	582.517	3.176	0	40	KGAB	
CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21	245230704	XBGNYUNJAADSPP-PVIBPIFHSA-N	508.571	3.459	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	260782238	JOHQPTACUAEYJF-LJQANCHMSA-N	545.658	3.056	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCO2	261015096	VAMCAFIPUYBZIB-LJQANCHMSA-N	517.648	3.212	0	40	KGAB	
O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408555393	ARWKEIGJYYQJGB-UHFFFAOYSA-N	521.639	3.314	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1	408700743	LFQMNZVJOCWWIG-UHFFFAOYSA-N	566.057	3.423	0	40	KGAB	
COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CC(=O)N2CCCC[C@@H]2C)c2ccc(Br)cc12	409137205	UPGNOFDIFHPASO-ANQVYJHKSA-N	547.475	3.378	0	40	KGAB	
O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCN(c2ccccc2F)CC1	409389221	NFSQREWYDOGRDJ-KRWDZBQOSA-N	510.429	3.338	0	40	KGAB	
COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H]1CC(=O)N(C)[C@H]1c1ccc(OC)c(OC)c1OC	524730528	MBRAEVPSSZSKFZ-IOUIBGKWSA-N	531.694	3.361	0	40	KGAB	biogenic
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc5c4=O)cc3)CC2)c1	12700681	GWARISJJBBUAMD-UHFFFAOYSA-N	502.596	3.149	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc(Cl)cc3)[C@H](C)C(=O)NC3CCCC3)n2)cc1OC	12701519	SLPDLQMXWCUKQT-MRXNPFEDSA-N	512.998	3.491	0	40	KGAB	
COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	13581042	QHJBZRXYYRPVOH-UHFFFAOYSA-N	511.619	3.389	0	40	KGAB	
Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)S(C)(=O)=O	38753327	RPLDRXLJOSATHA-UHFFFAOYSA-N	509.009	3.249	0	40	KGAB	
Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59852013	UTOUJGOAHQBWAR-UHFFFAOYSA-N	549.715	3.086	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(F)cc1	100294774	YICHCFGVTKLYSE-GSAPITJQSA-N	531.606	3.112	0	40	KGAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccccc5)c4n3)CC2)cc1)N1CCCCCC1	100446616	DJRGIWNKIPOAGY-UHFFFAOYSA-N	611.750	3.108	0	40	KGAB	
CC(=O)N[C@@H]1[C@H](Sc2nnc(COc3cccc(C)c3)n2C2CCCC2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	101575283	QQQQPUYNMIJWOA-ZZMHRXRUSA-N	618.709	3.029	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C34C[C@H]5C[C@@H](CC(Cl)(C5)C3)C4)CC2)c(C)c1	104568085	LCHKIWZNMYFKGQ-JSZXIJHASA-N	509.068	3.257	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222426409	HDUKMPGFORHSNG-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223049230	JUPVXCGVLLHPJT-GOSISDBHSA-N	524.481	3.385	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223119816	JSYIFRFPKUCMPL-ZWKOTPCHSA-N	521.611	3.043	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223320285	AXXVMRVCNDEQKI-IBGZPJMESA-N	526.442	3.472	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223563815	YUYMGSOCTZMZHX-QGZVFWFLSA-N	510.454	3.077	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224568496	CEKABNNISKTFRB-XMMPIXPASA-N	503.665	3.349	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225241791	KUGBGQFUFWXJGI-VQTJNVASSA-N	549.665	3.475	0	40	KGAB	
Cc1ccccc1CN(C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C	225493966	HGJJDHUQCOXGFE-NRFANRHFSA-N	531.675	3.254	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc5c(c4)OCO5)c(=O)n32)cc1	409033567	FNWVTOODHROHEF-LYRGBEMXSA-N	506.580	3.314	0	40	KGAB	
CN(C)c1ccc(C(=O)N2CCc3cc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)ccc3C2)cc1	1772820566	MQBNHAAEDHNZCH-LJAQVGFWSA-N	512.654	3.100	0	40	KGAB	
C[C@@H]1CC[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]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	2332242921	DWKCNDMXGMPPQQ-OWGQMGMZSA-N	664.833	3.093	0	40	KGAB	
COc1ccc(Br)cc1S(=O)(=O)N1CCCN(S(=O)(=O)c2cc(Br)ccc2OC)CC1	1102553	OFEXMALLLAOAAT-UHFFFAOYSA-N	598.335	3.314	0	40	KGAB	
COC(=O)C1=Cc2cc(OC)c(OC)c(OC)c2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC	1614248	IMZGATWONIEBEF-TZIWHRDSSA-N	502.516	3.229	0	40	KGAB	
O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)Nc1ccc(F)c(F)c1F	3274583	PZCXGHBWYFYMQL-UHFFFAOYSA-N	522.457	3.471	0	40	KGAB	
COC(=O)C1=Cc2c(OC)cc(OC)c(OC)c2[C@H](c2cc(OC)c(OC)cc2OC)[C@H]1C(=O)OC	5809587	YHZOHVLWMUBGAD-GMAHTHKFSA-N	502.516	3.229	0	40	KGAB	
COc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1	6973796	MTBCLIGVRWCYIQ-UHFFFAOYSA-N	563.665	3.367	0	40	KGAB	
NS(=O)(=O)c1ccc(N(C(=O)COc2ccccc2)S(=O)(=O)c2ccc(NC(=O)COc3ccccc3)cc2)cc1	8400274	VAMRBQGMECGFPS-UHFFFAOYSA-N	595.655	3.152	0	40	KGAB	
Cc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)o1	12467400	YQDDGTNHMPLSBG-FQEVSTJZSA-N	511.535	3.158	0	40	KGAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)o2)c(C)c1	12714879	CXCMMSBLIGGOKD-KKSFZXQISA-N	511.604	3.026	0	40	KGAB	
COc1cccc(CNC(=O)COC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1	24772297	MSRGWYVBGPTHJZ-UHFFFAOYSA-N	512.584	3.067	0	40	KGAB	
COc1c(O)cc([C@H]2Oc3c(c(O)cc(O)c3[C@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)cc4)[C@@H]3O)C[C@H]2O)cc1O	42803866	JPFCOVZKLAXXOE-NFJBMHMQSA-N	592.553	3.298	0	40	KGAB	
O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1	56945581	LCHUDMHVPFINHM-VWLOTQADSA-N	503.578	3.238	0	40	KGAB	aggregator
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4cc5c(cc4s3)OCO5)cc2)C[C@@H](C)O1	60209437	TYTYGFSTNFPNPM-CALCHBBNSA-N	546.671	3.031	0	40	KGAB	
CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21	72332023	QNVXMXXXIRHOMF-UHFFFAOYSA-N	502.571	3.017	0	40	KGAB	
CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1)N1[C@H]3C(=O)N(CCCC)C(=O)[C@@H]3[C@H](c3ccccc3)N21	100165857	FWSVQSXGDRRHKL-RMLCQDLPSA-N	514.626	3.323	0	40	KGAB	
COCc1nn2c(nnc3c(=O)n(NC(=O)COc4cccc5cccnc45)ccc32)c1-c1ccc(F)cc1	102352570	HIUQZOVTTVYBGW-UHFFFAOYSA-N	525.500	3.089	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	222459528	FNMYCWYBWZNDHY-XMSQKQJNSA-N	507.628	3.322	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	222785516	RHVGPPGQMXAXAE-LJQANCHMSA-N	513.591	3.193	0	40	KGAB	
CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	222849310	OIAWRDYIWUVIIO-SANMLTNESA-N	521.639	3.417	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@@H](C)C(=O)NCCCOC(C)C)cc1	222966425	WMSDTXNRSQNYIS-QFIPXVFZSA-N	559.729	3.417	0	40	KGAB	
COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1	223008000	MWCGTEZIBGCKMA-AREMUKBSSA-N	563.676	3.252	0	40	KGAB	
CCOCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223295849	FLAYVEDPQLTYFA-WJOKGBTCSA-N	609.745	3.399	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224380145	MFFNEVFGBZEETR-NRFANRHFSA-N	521.611	3.044	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224538084	NYTLUXZTNHGOOI-OAQYLSRUSA-N	514.019	3.197	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224550115	QAOHARVRHNJJOZ-DEOSSOPVSA-N	519.664	3.194	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225123726	UITARPVKJOTHRZ-HSZRJFAPSA-N	531.675	3.256	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225628560	BFABUKDXHMZOMQ-HNNXBMFYSA-N	526.442	3.470	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260754516	QQMVIZJKDIUPLN-GOSISDBHSA-N	524.481	3.465	0	40	KGAB	
CC(=O)NCCCC[C@H](N)C(=O)N1CCOCCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1	643556656	NZWOBJBYUNWCCS-NDEPHWFRSA-N	531.657	3.106	0	40	KGAB	
O=C(c1cccc(-c2ccc3c(c2)OCO3)c1)N1CCC2(CCCCn3cc(nn3)COCCNC2=O)CC1	643563873	DGWMUFZZHDQEBP-UHFFFAOYSA-N	531.613	3.413	0	40	KGAB	
CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CCC(=O)N2CCC[C@@H]2C(=O)N1	643570595	FVIGWYANAJQOGQ-JIMJEQGWSA-N	580.701	3.323	0	40	KGAB	
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(C)c(Cl)c3)[nH]c2=O)cc1OC	2712614	SIXKRXHTNHBUDW-UHFFFAOYSA-N	503.968	3.314	0	40	KGAB	
CC(C)CCNC(=O)[C@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6134615	JFFJIDQYWGMMTR-REWPJTCUSA-N	514.627	3.452	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccncc2)cc1	6281198	SKKXXMDUIGICES-DEOSSOPVSA-N	517.590	3.330	0	40	KGAB	
CCOC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCCCC(=O)NCc1ccc2c(c1)OCO2)OCO3	8673717	XLWMGOWTLNETOP-UHFFFAOYSA-N	555.609	3.386	0	40	KGAB	
CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2cc[n+]([O-])cc2)sc2c1CCN(Cc1ccccc1)C2	25776948	RMPSIYREQXKSGR-KRWDZBQOSA-N	509.584	3.301	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C	38752750	HSOPAFFYDQYMPI-UHFFFAOYSA-N	509.650	3.117	0	40	KGAB	
Cc1ccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)c5cc(C)ccc5C)CC4)nc3s2)cc1	41077520	LGROFMVSKSBSAQ-UHFFFAOYSA-N	509.657	3.250	0	40	KGAB	
COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)Nc4cccc(C(F)(F)F)c4)nn23)cc1	60209124	UNHZTDUEISDTIN-UHFFFAOYSA-N	566.587	3.404	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)N[C@@H](C(=O)O)C(C)C	70700029	JYLPFANNGTZEQO-SRNFOCHHSA-N	530.625	3.394	0	40	KGAB	biogenic
CCN(CC)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N([C@@H](C)C(=O)O)C(=O)[C@H]45)[C@H]23)cc1	101175081	NICFSLOKLZZXOT-RFDJNLHWSA-N	527.668	3.229	0	40	KGAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3cccc(Cl)c3)CC1)n2CCSc1nc2ccccc2[nH]1	101461760	LVNJSHZRKBLABN-UHFFFAOYSA-N	537.049	3.072	0	40	KGAB	
C[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222876543	LWXBOWWJIOGKGI-PXDATVDWSA-N	545.677	3.255	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223072124	GRGZOQNIFUNBIL-KRWDZBQOSA-N	540.082	3.455	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223112959	PRPCFXPKFLRRDC-SANMLTNESA-N	522.671	3.076	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224836736	HFRYIDHTBKNQQG-KRWDZBQOSA-N	513.035	3.035	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225190011	AARJMFNNJULDEC-GOSISDBHSA-N	521.611	3.044	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225215485	OJDYSEZMSCZELO-QFIPXVFZSA-N	527.062	3.426	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	225579232	HQRCSOYLWNCNAY-AREMUKBSSA-N	507.656	3.456	0	40	KGAB	
CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CC(=O)Nc5ccc(Cl)cc5)C(=O)[C@@H]43)[C@@H]21	245227364	DKFGAYHDYXEGOX-WNCKCILZSA-N	504.033	3.348	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC)c2ccccc2)cc1	260864232	ZPRPVGACXRMRSM-JOCHJYFZSA-N	523.655	3.486	0	40	KGAB	
CCCOC(=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	408683644	IONWIAJPJJALNS-IZORYLLQSA-N	502.523	3.360	0	40	KGAB	
CCCOC(=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	408685558	LLANKSIVVFDRII-XAHLIAEXSA-N	530.577	3.154	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)ccc1OCC(N)=O	409195351	OWGCFIMFNQAHPM-PXNMLYILSA-N	509.462	3.042	0	40	KGAB	
CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2cc(I)c(OCC(=O)OC)c(OC)c2)C1=O	409207660	ZRCRUQDEAOLQCS-LWHXSLQUSA-N	563.366	3.230	0	40	KGAB	
CCOC(=O)COc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC	409398613	FCRMLBHEYNGKQL-SXGWCWSVSA-N	551.346	3.262	0	40	KGAB	
O=S1(=O)C[C@@H](NCc2ccccc2)[C@H](N(Cc2ccccc2)S(=O)(=O)c2cccc3cccnc23)C1	575426363	RWXMECAVZRLJDY-JWQCQUIFSA-N	521.664	3.381	0	40	KGAB	
O=C(O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21	644163797	JYDDNDUWEXGYKC-ZNZIZOMTSA-N	531.609	3.467	0	40	KGAB	
O=C(CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	2037879410	VFTDVPVEZZXWAA-PHCUSUGSSA-N	691.895	3.481	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc5c(cc4C)OCO5)c(=O)n32)cc1	693926	CGXGRLWJMDOQNA-DKOMQPSQSA-N	506.580	3.233	0	40	KGAB	
COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCCCO)CC(=O)N32)cc(OC)c1OC	2153558	XMNIUZONIYFANF-LVXARBLLSA-N	507.587	3.041	0	40	KGAB	biogenic
NC(=O)c1ccc(=O)n([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c1	4897092	HSXPWENRVOVCKB-KEQINOFFSA-N	582.565	3.153	0	40	KGAB	
Cc1ccccc1CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCCN1CCOCC1	6444183	SPXVBOBTXYDXRF-UHFFFAOYSA-N	536.698	3.249	0	40	KGAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C[C@H](NC(C)=O)c2ccccc2)CC1	38139402	XBYFWRBYBWYDEU-VWLOTQADSA-N	541.718	3.209	0	40	KGAB	
NS(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1	59837579	WNRDCYJEPNYBOW-UHFFFAOYSA-N	542.466	3.148	0	40	KGAB	
CC(=O)N[C@H]1[C@H](Sc2nc3ccccc3n2CCCOc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	70712145	ZYWSZCZOSWRDMM-JPHCZMGXSA-N	613.689	3.254	0	40	KGAB	biogenic
CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	85866965	NDEVARCRJOYXJL-ICLVLUFYSA-N	640.594	3.213	0	40	KGAB	biogenic
Cc1ccc(N/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc32)cc1S(=O)(=O)N1CCOCC1	97980524	ADMPZVQRLKKJMO-LFVJCYFKSA-N	561.616	3.380	0	40	KGAB	
Cc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCCO3)o1	100284018	UETXKJAMMRDWIU-HSZRJFAPSA-N	547.593	3.201	0	40	KGAB	
COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3n2C)cc1	100338028	RBSUOVOQOJMJMY-RBISFHTESA-N	553.623	3.396	0	40	KGAB	
Cc1ccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)c5ccc(Cl)s5)CC4)nc3s2)cc1	102350029	FPGJKNGSOTZWRL-UHFFFAOYSA-N	522.077	3.348	0	40	KGAB	
COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(Br)c3)[nH]c2=O)cc1OC	102606665	UGPDAKSRMITHRX-UHFFFAOYSA-N	540.417	3.113	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccccc4)CCN3S(=O)(=O)c3ccccc3)cc2)cc1	198314219	RHQKRASMTUGAAR-GDLZYMKVSA-N	670.791	3.199	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223984225	BMXRSJZWGQJTOG-NRFANRHFSA-N	539.654	3.453	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	224570325	JRELCEAEEXZCHI-OAQYLSRUSA-N	510.056	3.367	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224651965	RGQFINRQOOFXQJ-XMMPIXPASA-N	502.681	3.187	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224801621	DYMQPQGDMAQEHG-QGZVFWFLSA-N	513.035	3.035	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	225424946	NPJOGSXKUFZLKQ-IBGZPJMESA-N	513.591	3.193	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225466513	ZOZKSNCWZPJJJX-QGZVFWFLSA-N	532.460	3.386	0	40	KGAB	
CS(=O)(=O)N[C@@H](CC(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21)c1ccc(Cl)cc1	225948822	PHYVFHWIAAEBPA-DHLKQENFSA-N	542.057	3.474	0	40	KGAB	
CS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)c2ccccc2C[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)cc1	257264710	LVTBUFDJZXEHGE-QFIPXVFZSA-N	586.688	3.037	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408686494	NGRLOSNZVIXHHY-NPFQBASJSA-N	510.974	3.473	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccccc1	409023316	JDEDUKUPTVMZSK-PSXBWXLBSA-N	557.422	3.024	0	40	KGAB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1Br	409159634	VXGQXBWWUIXQIQ-CNHKJKLMSA-N	549.355	3.405	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c2=O)=N1	409171542	DFDCFVPTPNKCIX-RFZPLYKNSA-N	600.722	3.173	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	628808	OQQFLBLVTOPIEY-JUTHHCEFSA-N	587.448	3.113	0	40	KGAB	
O=C(NN1C(=O)[C@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21)C1CC1	2185876	MVUDCMMCGVRFOA-WZGNDQMWSA-N	516.189	3.333	0	40	KGAB	
COc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c(OC)c1	3342086	XYZBGDJHFIPIDN-UHFFFAOYSA-N	518.371	3.071	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)cc1	7061067	IIAZGLUWVQPREC-WXVAWEFUSA-N	590.662	3.251	0	40	KGAB	
CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	12486356	UTNDEHGUJMUBKH-OZXSUGGESA-N	503.555	3.282	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NCCC(C)C)N(CCOC)C(=O)Cn2nnc3ccccc32)cc1OC	13030696	RPNFAKKULDTWAT-SANMLTNESA-N	511.623	3.217	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1ccc2oc(SCCOc3ccc(S(N)(=O)=O)cc3)nc2c1	96021623	CMFJZCYSGCNJID-UHFFFAOYSA-N	535.625	3.456	0	40	KGAB	
CCCC(=O)N[C@@](Nc1cc([C@](O)(C(=O)OCC)C(F)(F)F)ccc1OC)(C(=O)OCC)C(F)(F)F	97949486	UQODUVOHESJSJX-OALUTQOASA-N	532.434	3.158	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1	97980207	IPLADGJLLMSDSA-UYRXBGFRSA-N	535.047	3.376	0	40	KGAB	
Cc1cc(C)cc(NC(=O)Cn2c3cc(=O)n(N4CCOCC4)c(C)c3c(=O)n2-c2nc3ccccc3s2)c1	98042807	KYZJNPBWJDMFOV-UHFFFAOYSA-N	544.637	3.096	0	40	KGAB	
CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)NC3(C)C)cc1	100911031	QCIGODYCRXZSSC-INIZCTEOSA-N	534.704	3.058	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCC3CCOCC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108448218	SDDGTPCMXSVJSD-SBUREZEXSA-N	553.656	3.206	0	40	KGAB	biogenic
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222898373	DUKZLEJEMPKLGD-NRFANRHFSA-N	599.706	3.122	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223129608	SZFZJBZMDZXERX-QZTJIDSGSA-N	503.596	3.082	0	40	KGAB	
Cc1[nH]c(C)c([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1I	223170724	MUMDWSXEUNECML-UXHICEINSA-N	525.460	3.326	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223528021	IKRBNTZXYQEIRG-QGZVFWFLSA-N	510.454	3.077	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225226666	UCVBYVZURHSNKA-QGZVFWFLSA-N	550.475	3.317	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225632326	SZWPZKVNUJQODS-QHCPKHFHSA-N	558.056	3.221	0	40	KGAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]3[C@H]3c4ccccc4C=NN23)cc1	248122395	FPVBIUUXEHHGPU-POTDNYQPSA-N	509.518	3.228	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260720047	GFRCUDWGVNLPQM-LJQANCHMSA-N	507.628	3.322	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	260883573	CGOPFSCQIFAPJN-MSOLQXFVSA-N	521.611	3.043	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OCC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408919999	GEKNTUGEDICVOX-PLQXQRLBSA-N	536.606	3.324	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1cccs1	409016083	CBFHSPXMLUBBKR-OTJDAXFFSA-N	563.451	3.086	0	40	KGAB	
O=C(c1ccc2ccccc2n1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643579049	RENPGWLNSREOQL-WUFINQPMSA-N	546.668	3.193	0	40	KGAB	
Cc1cccc(C)c1OCCC(=O)N1CC2(CC=CCOc3ccccc3C(=O)NCCN(C)C2=O)C1	1614966926	DOEYGSBDZCESQE-UHFFFAOYSA-N	505.615	3.128	0	40	KGAB	
COc1cccc(CCN(CC(=O)O)C(=O)[C@H]2[C@@H](O)[C@H](c3ccc(F)cc3)CN2C(=O)OCc2ccccc2)c1	2037853983	VBPVVIVWSMPKBL-ITHJLQSDSA-N	550.583	3.456	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C)C(=O)NC3CCCCC3)n2)cc1OC	886350	KAYANPVKZKOIFF-KRWDZBQOSA-N	512.636	3.285	0	40	KGAB	
COc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)NC(c2cccnc2)=N3)cc1OC	1278923	VPQQCPJBHSFQCW-UHFFFAOYSA-N	543.424	3.193	0	40	KGAB	
CCOc1ccc(C[C@]2(CN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1	2101963	PBHSUTVOMCBMSY-VJQVOXFUSA-N	554.647	3.174	0	40	KGAB	biogenic
NS(=O)(=O)c1ccc(CCNC(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)cc1	3304763	NPTXMGXZXJHBQF-UHFFFAOYSA-N	539.658	3.425	0	40	KGAB	
CC(C)(C)NC(=O)[C@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6075092	OMGIJHYVBFRMHB-RXVVDRJESA-N	500.600	3.204	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccc(OC)cc12	8453542	HEFGBKPDJXJDOP-QDNAUZDWSA-N	515.591	3.364	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(=O)(=O)N(C)C)c1	9694801	VRDLROBRLHHXOM-UHFFFAOYSA-N	522.693	3.120	0	40	KGAB	
COc1ccc([C@H](CNC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)N2CCOCC2)cc1	13010474	XMPPAXOHEQGMQN-MHZLTWQESA-N	523.655	3.285	0	40	KGAB	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)CSc1nnc([C@@H](C)NC(=O)OC(C)(C)C)o1	15956710	UABGSVNDWOGHBM-ACJLOTCBSA-N	515.592	3.355	0	40	KGAB	biogenic
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4F)CC3)cc2c1	19826149	ZGWQGDRPOGTCQP-NBGIEHNGSA-N	503.582	3.053	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4)CC3)cc2c1	19940644	HUBIRAZKQDFZQF-HHHXNRCGSA-N	507.598	3.483	0	40	KGAB	
Cc1ccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC2CCCCC2)cc1	19941285	ASSVWXHFAXXJCB-ZQPBCWQSSA-N	527.643	3.282	0	40	KGAB	
COc1ccc(OC)c(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)c1	20005517	WWKVILKWLVZBOW-NRFANRHFSA-N	500.573	3.249	0	40	KGAB	
O=C(C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)N1CCN(Cc2ccccc2)CC1	20489040	HMLRNJAAIPKMMJ-UHFFFAOYSA-N	520.493	3.335	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(=O)(=O)c2ccccc2)cc1	60015932	IWIXJAWRVCBMLA-UHFFFAOYSA-N	547.655	3.225	0	40	KGAB	
COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)c1OC	100337001	XWPKMWXZKOCXCD-NGOKVRLYSA-N	573.606	3.247	0	40	KGAB	
Cc1cc(C)n(CC(=O)Nc2ccc3c(c2)OCCO3)c(=O)c1S(=O)(=O)c1ccc(Br)cc1	102220676	HTVICNRBMSZBBZ-UHFFFAOYSA-N	533.400	3.470	0	40	KGAB	
NS(=O)(=O)c1ccc(-c2ccc(/C=C(\C(=O)NCc3cccnc3)S(=O)(=O)c3ccccc3)o2)cc1	102616819	TUWZUSQSHGHOII-BUVRLJJBSA-N	523.592	3.120	0	40	KGAB	
Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	103055135	WXAAEKHJNZGFFM-SFHVURJKSA-N	547.033	3.098	0	40	KGAB	
CCN(C(=O)COC(=O)c1cc(Br)c(OCc2ccccc2)c(OC)c1)[C@H]1CCS(=O)(=O)C1	103062044	RYSHNKKCHLQIQG-SFHVURJKSA-N	540.432	3.229	0	40	KGAB	
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccccc1)Nc1ccc2c(c1)OCO2	103139037	IGSINXPBPPECLE-UHFFFAOYSA-N	593.687	3.474	0	40	KGAB	
CCOc1cc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5c(F)cccc5Cl)c4n3)CC2)c(OCC)cc1-n1cnnn1	150369964	BJYCZJYSRYCREN-UHFFFAOYSA-N	659.104	3.109	0	40	KGAB	
OC/C(I)=C(I)\C(I)=C(\I)CO	150385445	KIFXXGJVSGXFCT-GLIMQPGKSA-N	617.728	3.134	0	40	KGAB	
COc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)N2CCc3ccccc32)c(OC)c1	150646787	SVEULPOAUMGIMI-UHFFFAOYSA-N	636.756	3.146	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3cc(OC)c(OC)c(OC)c3)C2)cc1Cl	222534099	LGKUFGXLNIOBKU-QGZVFWFLSA-N	527.039	3.434	0	40	KGAB	
Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21	222770320	YSDZRSSGZXVHPE-MHZLTWQESA-N	551.665	3.214	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223004781	YRLUIMUIODOZNK-AWEZNQCLSA-N	526.442	3.470	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223111773	BCAOQSKVJHVFDU-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223252484	MCXYUYWYEXPYHM-QFIPXVFZSA-N	531.675	3.254	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	223803688	FPENUDBFNMYPCZ-FQEVSTJZSA-N	501.649	3.246	0	40	KGAB	
O=C(NCc1cccc(CN2CCOCC2)c1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	224737220	QXPKFMHJOSSMMO-UHFFFAOYSA-N	550.519	3.140	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224804146	DEYCFVIOWZGCRH-KRWDZBQOSA-N	518.035	3.351	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	225159456	LKBNVXQELXDDFE-IBGZPJMESA-N	549.665	3.475	0	40	KGAB	
Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3nc(-c4cccc(Br)c4)no3)s2)cc1	225638416	BYEKAHNPRIJKSK-UHFFFAOYSA-N	535.405	3.390	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225668462	XADJNYKEXUWUDH-IBGZPJMESA-N	509.072	3.142	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260766408	GRQHDJRXRUMCBS-HXUWFJFHSA-N	501.649	3.246	0	40	KGAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc(C(=O)OC)c1	408582903	FUEXRQUYLNMRAV-UHFFFAOYSA-N	526.567	3.098	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)cc(C(=O)OC)c1	408584185	MTFYTQIWYCMNLE-SFHVURJKSA-N	502.589	3.224	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408686028	RQUDVVCIHHWMOH-SALAOISXSA-N	538.556	3.237	0	40	KGAB	
CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc(OCC(=O)O)c4)c(=O)n32)cc1	408921245	MOOFUKHOFRIVSH-NIQJEMAJSA-N	538.647	3.372	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	409016392	IDTZHOPDAVEWLB-UKUKMUELSA-N	565.051	3.451	0	40	KGAB	
Cc1cc(OCCNC(=O)[C@@H]2CCC(=O)N[C@H](Cc3ccccc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)ccc1Cl	643579961	HODBCNCCWSHZMR-WUFINQPMSA-N	621.134	3.301	0	40	KGAB	
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)CNCCOc2ccccc2C)c1	643585333	ZRJCBLIJBJPWKR-JBUOOJFOSA-N	657.849	3.210	0	40	KGAB	
CCc1nnc(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)nc1CC	643913327	RDEYLGISNFEATR-SBSLQANDSA-N	675.893	3.335	0	40	KGAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3Cl)c2=O)=C(C(=O)OCC)[C@@H]1c1ccccc1Cl	2197143	NPOOUGQXBSIMDJ-CWDSQJGSSA-N	545.444	3.247	0	40	KGAB	
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(OCc1ccccc1)OCc1ccccc1	4705761	BXUMPCPEVFVVPT-CRNKYVSFSA-N	588.606	3.036	0	40	KGAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	6822003	SDOLIWALJZKTTL-UGKGYDQZSA-N	525.606	3.209	0	40	KGAB	
COc1cc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc(OC)c1OC	6906243	HCAVWPMUHHNLLJ-NRFANRHFSA-N	545.662	3.035	0	40	KGAB	
CCc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCCc3ccc(OC)c(OC)c3)c(=O)c3ccccc32)cc1	8593398	WSTNLUSWZUCVFD-UHFFFAOYSA-N	558.635	3.131	0	40	KGAB	
COc1ccc(S(=O)(=O)N(c2onc(C)c2Cl)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	8670236	NWQZLKREAYTGBG-UHFFFAOYSA-N	532.980	3.255	0	40	KGAB	
CC(C)(C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21	8694428	GRHGKRGQPBGFJK-UHFFFAOYSA-N	513.602	3.109	0	40	KGAB	
CCCCCN(C(=O)CCC(=O)O[C@@H](C)C(=O)c1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O	12869073	NJURXKCQENRNNF-SFHVURJKSA-N	500.596	3.037	0	40	KGAB	
COc1ccc2c(C)c(CC(=O)N[C@@H](C(=O)NCCCCCC(=O)O)c3ccccc3)c(=O)oc2c1OC	12881638	BRGUTFVBNOTXJB-XMMPIXPASA-N	524.570	3.280	0	40	KGAB	biogenic
Cc1cc(C)n(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)cc2)n1	13137736	CHLLETUQOQGCIG-UHFFFAOYSA-N	503.422	3.398	0	40	KGAB	
CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	13570710	TWBOIEJZLRDSDV-UHFFFAOYSA-N	524.643	3.229	0	40	KGAB	
O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc(Cl)cc1Cl	33653280	UMKGWSPHNJJYCI-UHFFFAOYSA-N	506.411	3.410	0	40	KGAB	
COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	38145973	KTNOXTARJGLUQT-AJTFRIOCSA-N	551.596	3.105	0	40	KGAB	
COCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21	43746566	UDVYPIVONXPYJD-GSLIJJQTSA-N	502.615	3.321	0	40	KGAB	biogenic
CCOC(=O)C1CCN([C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1	57595018	JSXFLSTVMVKJKR-JOCHJYFZSA-N	512.611	3.041	0	40	KGAB	
CCOc1ccc(CCn2c3c(c(=O)[nH]c2=O)[C@](NC(=O)CCc2ccccc2)(C(F)(F)F)C(=O)N3)cc1OCC	100121548	ZFSPMXPLYSBJKK-HHHXNRCGSA-N	574.556	3.035	0	40	KGAB	
NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(/C=C/C(=O)OCC(=O)c3ccc(OC(F)F)cc3)cc2)c1	102926696	CPQZYLNMDMYCLL-AWNIVKPZSA-N	566.560	3.176	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C/c2ccc(OC(F)F)cc2)C1=O)c1ccc(=O)n(Cc2ccccc2)n1	103021387	KLWOMOKFVQSXAS-XSFVSMFZSA-N	526.521	3.359	0	40	KGAB	
Cc1ccc(C2(c3ccc(C)cc3)NC(=O)N(CC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)cc1	103135416	PBAMTMDJDKXYKZ-UHFFFAOYSA-N	581.094	3.285	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222519400	IEMSVZHNVYARFU-WMZHIEFXSA-N	549.690	3.201	0	40	KGAB	
COCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222710394	OUHVUQWNGAURCJ-FQEVSTJZSA-N	543.617	3.185	0	40	KGAB	
COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccc(F)cc2)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC	222856252	GIZRJLADMXVAPQ-HSZRJFAPSA-N	643.734	3.019	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)s1	224125605	DXINYNMBCDKURA-AWEZNQCLSA-N	522.630	3.389	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccc(C)cc2)cc1	224292429	AVZMNJPLWXWHJJ-UHFFFAOYSA-N	587.720	3.179	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1	224303773	MRMYXAJJOYVXFP-UHFFFAOYSA-N	556.106	3.108	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4cc(Br)ccc43)CC2)cc1OC	226074235	OPACINIPAWFBEA-UHFFFAOYSA-N	509.422	3.456	0	40	KGAB	
Cc1cc(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)c(C)cc1Br	408681353	JASKPPHCMXUXPL-GAMLAWPCSA-N	503.393	3.379	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cccc(OCC(=O)O)c3)c2=O)=N1	408867007	ITRHXZJMXRMQGZ-SCRHHBKZSA-N	566.632	3.059	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(OC)c(O)cc4Br)c(=O)n32)cc1OCC	408952626	VLINJUCTYWWLIM-SOMWRMJPSA-N	589.464	3.292	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)Cc2c(F)cccc2Cl)cc1	409007191	UZQJZNSTVYSITN-UHFFFAOYSA-N	526.011	3.265	0	40	KGAB	
CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n21	409011118	DQOBQDFDTUDOQS-CBZJDNHVSA-N	534.634	3.497	0	40	KGAB	
COC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccc(C(=O)OC)cc3)=CC(=O)N2[C@@H]1c1cccc(OC)c1	1441782	FZMUERIRTCATJN-JOCHJYFZSA-N	521.551	3.438	0	40	KGAB	
CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	2867013	CMAVRIKKKLGNGI-LJQANCHMSA-N	504.012	3.463	0	40	KGAB	
CC[C@H](C)[C@H](C(=O)N1CCOCCOCCN(C(=O)[C@H]([C@H](C)CC)N2C(=O)c3ccccc3C2=O)CCOCCOCC1)N1C(=O)c2ccccc2C1=O	4018399	YTMCEXSDXUZYLT-HVXFKJKMSA-N	748.874	3.145	0	40	KGAB	
CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074896	GKVSOZNIEFSHQW-GMAHTHKFSA-N	512.561	3.282	0	40	KGAB	
CSCC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)N1C(=O)c2ccccc2C1=O	6093042	RTIFJJNFUDAYSV-SFHVURJKSA-N	516.626	3.300	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3Br)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	8407427	MLPPSRSJRYYJGG-VANJFMAXSA-N	587.448	3.307	0	40	KGAB	
CCOC(=O)c1sc(NC(=O)[C@H](CC)OC(=O)[C@H](CCSC)NC(=O)c2ccccc2)nc1C	9600838	QFOSXILVUVZEBR-IRXDYDNUSA-N	507.634	3.440	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O[C@H](C(=O)c2ccc(C)c(C)c2)c2ccccc2)cc1	10041651	LQZQTYYDTWEDEP-MHZLTWQESA-N	508.596	3.174	0	40	KGAB	
O=C(C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1)N1CCN(c2ncccn2)CC1	12550506	TXIQJISXVFGYHT-OAQYLSRUSA-N	503.987	3.028	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(O)cc3)n2)o1	12706282	UFMYSKWOPLGHFD-DHLKQENFSA-N	516.558	3.017	0	40	KGAB	
COCCCn1c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)nc2sc3c(c2c1=O)CCC3	12996975	YGYAXCHJOQZBRY-UHFFFAOYSA-N	515.617	3.160	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cccnc1)Cc1cc2cc(OCC)ccc2[nH]c1=O	13495350	RRJIYBGCHITEJC-HSZRJFAPSA-N	505.579	3.025	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(F)cc1	14396962	GAQWBGDSFWOVKX-UHFFFAOYSA-N	512.610	3.268	0	40	KGAB	
CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1	15912163	ADWUCFXKGPCBCE-UHFFFAOYSA-N	506.353	3.248	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1	33026530	WXNOUQQBHVLGLW-DEOSSOPVSA-N	513.591	3.438	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	59652774	ALOAVUVAPWQGNI-UHFFFAOYSA-N	583.663	3.409	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCN(c3ccc(C(C)=O)cc3)CC2)nc1N	71771963	XCKMNUWROGPCGM-UHFFFAOYSA-N	501.996	3.083	0	40	KGAB	
Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCCO3)o1	100274889	ZLKJTBXMPZRYHH-JOCHJYFZSA-N	539.614	3.334	0	40	KGAB	
O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100352981	DVLNRJKGCMFUAW-GJZUVCINSA-N	557.644	3.168	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222534791	DOJMNKMXTRNKOX-JOCHJYFZSA-N	509.072	3.285	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223814223	UDNLQGPAGFNLDU-OAQYLSRUSA-N	521.611	3.044	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224496487	FFIRTTURPMJMIJ-LJQANCHMSA-N	538.508	3.447	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224801292	IBCNSVLPXZZBQI-QGZVFWFLSA-N	524.039	3.168	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	224919870	KUBFTUGGMLLTLH-DEOSSOPVSA-N	503.665	3.349	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225550624	WXWVGPSCXQRXJO-KRWDZBQOSA-N	513.035	3.034	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccccc1	226079281	VWHUWSMAYQZWJO-UHFFFAOYSA-N	585.748	3.338	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260913040	YFUOTYBFBOIHIQ-QGZVFWFLSA-N	508.040	3.251	0	40	KGAB	
C[C@H](NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc(S(C)(=O)=O)cc1	260915017	CFAJWRSQZQYTLB-MHECFPHRSA-N	514.625	3.065	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccccc1OCC	408738510	LFROQYHXGAZZTM-FQWPPLDYSA-N	508.596	3.214	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(I)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408922280	CZKGFQXCPKBRMG-IDQDRXHYSA-N	574.396	3.132	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@H]1c1cccs1	409107304	ONXYTOJVFSBXEY-BAILOTOSSA-N	510.622	3.394	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(CN4CCOCC4)o3)c(=O)n2[C@@H]1c1cccc2ccccc12	409146349	TUOUGLJMRXMZAR-ABBNRAPFSA-N	543.645	3.377	0	40	KGAB	
O=C(O)COc1c(Br)cc(I)cc1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2F)C1=O	409213780	UOKRVRJPBAVNQF-GIDUJCDVSA-N	618.153	3.188	0	40	KGAB	
Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]21	2360848	HBUHTLOKKOCDCL-XITLKHQFSA-N	521.788	3.146	0	40	KGAB	
Cc1cc(NC(=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)no1	8672528	VLTALBNDTZYDIK-PRRCRQMASA-N	512.994	3.231	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O	8692577	FCJCTMXAYBPIQV-STZFKDTASA-N	550.058	3.136	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2cccc(I)c2)CC1	8983687	CUJDAXVGIXIEOU-UHFFFAOYSA-N	507.328	3.458	0	40	KGAB	
C[C@@H](OC(=O)C1(c2cccc(F)c2)CCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12539399	BUBYNTMZQJIBGI-GOSISDBHSA-N	504.580	3.229	0	40	KGAB	
C[C@H]1C[C@H](C)CN(C(=O)[C@@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)C1	14357167	IAPPRJDNITWNHW-OKZBNKHCSA-N	502.589	3.308	0	40	KGAB	
O=C(NC[C@H]1CCC[C@H](CNC(=O)NC[C@@H]2COc3ccccc3O2)C1)NC[C@@H]1COc2ccccc2O1	16524964	AQTKQBBZWTYYIO-FNAHDJPLSA-N	524.618	3.071	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2cc(Cl)ccc2C)CC1	19973006	WUCCOYPXKWHVKN-DEOSSOPVSA-N	508.026	3.343	0	40	KGAB	
COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCCN2CCOCC2)cc1	20494149	KLAFBOPVVMJTCK-JOCHJYFZSA-N	517.051	3.402	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3OC)CC2)cc1C	22247251	IXZNIRPUNWREQT-XMMPIXPASA-N	523.655	3.251	0	40	KGAB	
O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1sc2ccccc2c1Cl	33029003	XMZZSVNGUGIEFY-UHFFFAOYSA-N	512.440	3.471	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C[C@@H]3CCCO3)cc2c1	57607969	BWLMNDMREJCWPB-QFIPXVFZSA-N	518.574	3.023	0	40	KGAB	
COc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC	59930519	ZMIIAAXZQIBWRD-UHFFFAOYSA-N	567.664	3.357	0	40	KGAB	
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C(=O)NC3(C(=O)O)CCCCC3)CC2)cc1	70687657	MYFBKDGQYJYJMH-VWLOTQADSA-N	555.697	3.027	0	40	KGAB	biogenic
Cc1cc(I)ccc1NC(=S)NC(=O)c1c(I)cnn1C	97945420	JOBSLLRJAXMCAF-UHFFFAOYSA-N	526.141	3.065	0	40	KGAB	
COc1cc(OC)cc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2cc(OC)ccc2OC)c1	98049154	SGENUBLWWSNYDU-UHFFFAOYSA-N	570.653	3.419	0	40	KGAB	
COc1ccc(CCn2c(SCC(=O)NCc3ccco3)nc3ccc(N4CCOCC4)cc3c2=O)cc1OC	102756347	PSENSQHGPLLHTF-UHFFFAOYSA-N	564.664	3.495	0	40	KGAB	
Cc1cc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)NC5CC5)CC4)sc3c2=O)ccc1Br	102905452	CJODJYCGIBEVLI-UHFFFAOYSA-N	545.463	3.058	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	103603344	WIYRPVAWPMDQJJ-PSXBWXLBSA-N	548.602	3.061	0	40	KGAB	
O=C1NC(=O)[C@@](Cc2ccc(Cl)cc2)(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(=O)N1c1ccccc1	104194473	PAQDFCWFNIOKLG-LRZFZUCMSA-N	531.012	3.433	0	40	KGAB	biogenic
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1	216012576	JIGOWONYGOPDHJ-UHFFFAOYSA-N	550.062	3.111	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O	222623888	INQCVHOPHLIIND-NRFANRHFSA-N	507.628	3.322	0	40	KGAB	
O=C(NCCO)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223167537	XGSFAQHCQITVEF-GDLZYMKVSA-N	581.710	3.291	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223306895	VVKPCRUMAXLJMJ-IBGZPJMESA-N	504.411	3.452	0	40	KGAB	
COc1cccc(OCCNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1	223584395	DHBZNJZAYOKWEZ-UHFFFAOYSA-N	514.600	3.411	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224687495	UAEZYWMRWUWOMI-NRFANRHFSA-N	538.066	3.414	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225542312	GCXNVLVLEJUYCT-ZJSXRUAMSA-N	502.681	3.330	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	225546575	INDYWEFWWLUXOG-QGZVFWFLSA-N	512.053	3.164	0	40	KGAB	
O=S1(=O)NC[C@H](O)CN(CC2CCCC2)C[C@]2(COc3cc(-c4cccc(C(F)(F)F)c4)ccc31)C[C@H](O)[C@H](O)C2	253405198	RZJAPBKGLXEAMK-CDILPITASA-N	598.684	3.398	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC)c1ccc2c(c1)OCCO2	260856020	IXNFALJZCZBDMN-OAHLLOKOSA-N	544.457	3.084	0	40	KGAB	
Cc1c(Br)ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)c1C	408654573	KITPOHOJDYDCSD-CQSZACIVSA-N	522.783	3.395	0	40	KGAB	
O=C(NCc1ccco1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	408991195	PNXUONSEBLNQPU-IBGZPJMESA-N	510.353	3.090	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1OCC(=O)O	409143795	HZFZJQCJGKLINI-HYARGMPZSA-N	541.582	3.060	0	40	KGAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCc1ccncc1	409173411	MKAHAQYYXGEBRG-UHFFFAOYSA-N	507.353	3.198	0	40	KGAB	
CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1I	409220784	FSAYLODYVQRQHA-LFIBNONCSA-N	521.311	3.230	0	40	KGAB	
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[nH]n1	604405054	UXUHKJJGGWYSQO-JUCRVNNTSA-N	564.643	3.446	0	40	KGAB	biogenic
COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)COc2ccccc2-c2nc(C)no2)Cc2ccccc21	643558184	LFYQYOZTLGHUGT-UHFFFAOYSA-N	577.682	3.317	0	40	KGAB	
Cc1nnc2ccc(CN3CCC4(CCCCc5ccccc5OCCNC(=O)[C@H](C)NC4=O)CC3)cn12	643561346	GLIDLKKTAPKLBR-NRFANRHFSA-N	518.662	3.046	0	40	KGAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccccc2C(C)C)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643578875	IEPKPPBJYKKCKF-VMPREFPWSA-N	614.743	3.462	0	40	KGAB	
O=C(CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	2037879357	QVSBXKLDDYRQPJ-PHCUSUGSSA-N	691.895	3.481	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(NC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(OCC)cc1	669445	FQBDHWCWDPQHDO-FCKOQQNDSA-N	505.596	3.155	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(I)cc2)cc1	3235731	YMKHYMBJLFWXGQ-UHFFFAOYSA-N	516.357	3.117	0	40	KGAB	
COCCN(C(=O)CN1C(=O)c2ccccc2C1=O)[C@@]1(C(=O)Nc2ccc(F)cc2)CCc2ccccc2C1	3268241	JTFDQSGWKIBEOC-PMERELPUSA-N	529.568	3.463	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(Cc1ccccc1OC)C(=O)c1snc(C(N)=O)c1N	6462193	ZZCPCCGIKBKNHC-NRFANRHFSA-N	525.631	3.227	0	40	KGAB	
CC[C@@H](Sc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1)C(=O)NCCCOC	9473724	ZBRJKNIILQWFCP-RUZDIDTESA-N	524.687	3.499	0	40	KGAB	
CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccc(OC)c(OC)c3)n2C)cc1	10127275	KXLZLALIRHYFLC-NTUHNPAUSA-N	511.604	3.291	0	40	KGAB	
Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(CC(=O)NC1CCCC1)Cc1ccc2c(c1)OCO2	12709164	ZKGFGQGSTVMDME-UHFFFAOYSA-N	527.647	3.218	0	40	KGAB	
COc1ccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1S(=O)(=O)N1CCOCC1	13096618	DZRFMQGYRBASHI-UHFFFAOYSA-N	501.561	3.152	0	40	KGAB	
C[C@@H](OC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)c1)C(=O)NC(N)=O	13130269	RVSCHSQEOZAINN-MRXNPFEDSA-N	515.975	3.476	0	40	KGAB	
CC(=O)Nc1cccc(N2C(=O)C[C@@H](N3CCN(c4ccc(C(=O)c5cccs5)cc4)CC3)C2=O)c1	18271287	ZELOINDUMCSNGD-HSZRJFAPSA-N	502.596	3.392	0	40	KGAB	
CC(C)CN(C(=O)COC(=O)c1ccccc1NCc1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	38139554	CIXCQOYCHYOLSN-UHFFFAOYSA-N	545.596	3.218	0	40	KGAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc5c(c4)CCCC5)o3)cc2)CC1	97993349	NUBZWUBJRBDLKJ-UHFFFAOYSA-N	539.614	3.331	0	40	KGAB	
O=C(O)CC[C@@H](NC(=O)/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1)C(=O)O	102941906	RKAQIVUVPZFBHG-DIVQNALZSA-N	539.548	3.139	0	40	KGAB	
COC(=O)Cn1c(=O)c(C(=O)CSc2cc(C)c3cc(C)cc(C)c3n2)c(N)n(Cc2ccccc2)c1=O	103056004	POFNRTMYECTPML-UHFFFAOYSA-N	532.622	3.262	0	40	KGAB	
Nc1c(I)cc(I)c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1I	150395856	JELXSLCOTHLAAP-UHFFFAOYSA-N	706.012	3.285	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1	215969550	LUFVEXBVZRYYML-UHFFFAOYSA-N	551.687	3.305	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	222680928	IGRYKDVOFUECLS-TZRRMPRUSA-N	552.469	3.476	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222870494	DIQPURAJECREIR-HSZRJFAPSA-N	503.665	3.410	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1S(=O)(=O)N1CCCCC1	223215391	FVBRPVDNATZQQS-UHFFFAOYSA-N	551.672	3.083	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(OC)c1	223809897	KRBPYUKKFNMDFZ-FQEVSTJZSA-N	531.675	3.254	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223860388	YLONHPJRZDYLHJ-INIZCTEOSA-N	514.019	3.197	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224023928	XTFJASOUDYJSRZ-FQEVSTJZSA-N	501.649	3.246	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224262748	AGVPFVQPVOQDKX-KRWDZBQOSA-N	524.039	3.024	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224580905	AKCWVQMCDWUQIJ-QHCPKHFHSA-N	531.675	3.459	0	40	KGAB	
O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	225003586	FUDHYJPVLYKGHX-UHFFFAOYSA-N	522.465	3.466	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)CC2)c1	226078562	JPHDNUMTUWIZFN-NDEPHWFRSA-N	593.702	3.258	0	40	KGAB	
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]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)C3=C[C@H](O)[C@@]12C	257379986	ARPGURKWJGBPTN-AIMAJUDUSA-N	636.867	3.216	0	40	KGAB	endogenous,in-man
O=C([C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408556394	IFOWPROWYJXNFX-DEOSSOPVSA-N	521.639	3.314	0	40	KGAB	
Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)c1	408654546	KCDVPMDQCRXFAB-HNNXBMFYSA-N	522.783	3.395	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408828425	MNNGQYQKOHJFJD-NOZLNSQSSA-N	600.649	3.416	0	40	KGAB	
CCOC(=O)COc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	409042101	BJCDMSQEFJHUCD-JUSQWJSBSA-N	717.591	3.453	0	40	KGAB	
O=C(Cn1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2ccccc21)Nc1ccccc1	409132689	JSNDFUXFODSJOC-HYARGMPZSA-N	504.568	3.175	0	40	KGAB	
CCCN1C(=O)N/C(=C/c2cc(I)c(OC)c(I)c2)C1=O	409245995	CHRUQLOHOXPLBF-YRNVUSSQSA-N	512.085	3.207	0	40	KGAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)c1O[C@H](C)C(=O)OC	409402585	XAZCAKBEXXRHAA-DZZSIBQASA-N	551.346	3.261	0	40	KGAB	
COCC(=O)N1CCN(Cc2cccc(OCCCn3cc(C)cn3)c2)C[C@](O)(COc2ccc(C)cc2)C1	585274899	QZTHCCCIBGKNOS-SSEXGKCCSA-N	536.673	3.070	0	40	KGAB	
CCSc1nnc(NC(=O)CSc2nnc(NC(=O)Cc3ccc(OC)c(OC)c3)s2)s1	9391094	CQORSUYTLUKWGH-UHFFFAOYSA-N	512.664	3.431	0	40	KGAB	
COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NCc4ccccc4Cl)nn23)cc1	9578626	QPCLLHPKPDZJML-UHFFFAOYSA-N	511.007	3.167	0	40	KGAB	
CN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nnc(C23CC4CC(CC(C4)C2)C3)s1	11667183	GIYQUYDNALLBEZ-UHFFFAOYSA-N	502.662	3.303	0	40	KGAB	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C[C@H]2CCCO2)cc1	12469857	OSIFQYGWJHSZFK-VQTJNVASSA-N	529.080	3.167	0	40	KGAB	
Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1S(=O)(=O)N(C)C	12681832	XZHYUVPEXHVWBZ-UHFFFAOYSA-N	500.042	3.326	0	40	KGAB	
CCOC(=O)C1=C(CSc2nnc(COc3ccc(OC)cc3)n2C)NC(=O)N[C@H]1c1ccc(C)o1	12740729	NKUDDGXXFFRSTM-NRFANRHFSA-N	513.576	3.268	0	40	KGAB	
COC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	20150727	NKNSJRNLYOTINT-RNLGNXJRSA-N	504.564	3.124	0	40	KGAB	
COc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccccc2)cc1OC	22428985	HQPRZTUZGBCHDP-UHFFFAOYSA-N	506.584	3.401	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1	59924521	ZVFLQGGYNVJIIQ-UHFFFAOYSA-N	535.688	3.438	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223167514	HZPLOFIBTONELQ-UODIDJSMSA-N	501.627	3.412	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223949753	LIPHZPZRWFBBLI-MRXNPFEDSA-N	528.444	3.298	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224336679	GBSIFTJMXGGDMY-HXUWFJFHSA-N	501.983	3.328	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224898255	PGGPHWMQPKUYKV-AWEZNQCLSA-N	512.415	3.081	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225026523	RPIPECIMZBQIKQ-VQTJNVASSA-N	519.664	3.110	0	40	KGAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O	225092414	PTEIPCOWYMBYPJ-MRXNPFEDSA-N	515.604	3.323	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1	225748483	NHKBGDTURYMHDK-UHFFFAOYSA-N	529.665	3.113	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260890887	LSMYAXCZTDTLHY-GOSISDBHSA-N	510.056	3.304	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	261012984	UQTPQLUZDWTZBO-RTWAWAEBSA-N	503.665	3.410	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408839690	CCZCCAHBUVAOCU-MNGMOJQWSA-N	652.438	3.014	0	40	KGAB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n21	408959453	ZRTUZJFANYNEKQ-XFOXHJFNSA-N	601.475	3.421	0	40	KGAB	
CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1	408986194	OMOOCKVRVIFEEA-RWTNITNYSA-N	506.580	3.316	0	40	KGAB	
CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n21	409012160	HUWWJYMXBFIZRR-OCEWKHMESA-N	582.675	3.239	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1ccnc1	585273066	QOJREPQFSOUREB-GDLZYMKVSA-N	522.646	3.143	0	40	KGAB	
Nc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(C(=O)c4cnccn4)C3)CC2)cn1	643574376	SYSIVCQEXTYPJJ-UHFFFAOYSA-N	514.630	3.624	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cccc(F)c1	903549	BDQJAOLCVWXLQP-OAQYLSRUSA-N	510.570	3.367	0	40	KGAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O	22519094	QBHRAHSOMDDUNT-NRFANRHFSA-N	506.581	3.205	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](N[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)CC2	95848787	DINYYSXLAGRWQI-SCKGDYFFSA-N	703.763	3.122	0	40	KGAB	
COc1ccc(NC(=O)Cn2c3cc(=O)n(CCCN4CCOCC4)c(C)c3c(=O)n2-c2nc3ccccc3s2)cc1	97948634	JPMMTUVFKVNCNP-UHFFFAOYSA-N	588.690	3.242	0	40	KGAB	
Cc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1	97951631	PFBXZWHTZUEXDF-UHFFFAOYSA-N	546.653	3.149	0	40	KGAB	
O=C(NC1CCCCC1)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1	100285752	RRWJJSPKZNVVAX-LJAQVGFWSA-N	606.705	3.269	0	40	KGAB	
Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)cc1	138683163	XYGNHXBUEPMQBB-QGZVFWFLSA-N	502.365	3.050	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222377026	SQIBGMCRHIMJFP-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
COc1ccccc1CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222862877	DDVKDIWQRHLPHX-OAQYLSRUSA-N	541.645	3.330	0	40	KGAB	
COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223442004	AOPYNHUBRHEWNV-MHZLTWQESA-N	541.645	3.120	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)Oc3ccc(C(C)(C)C)cc32)cc1	224477605	OEQLVYZLHIDSHL-PMERELPUSA-N	657.811	3.465	0	40	KGAB	
Cc1cccc(OCCNC(=O)CCCN(c2ccc(I)cc2)S(C)(=O)=O)c1	224723099	SODPFGZIQMYOQN-UHFFFAOYSA-N	516.401	3.341	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224962968	CQAXFJISQRIBCU-HSZRJFAPSA-N	531.675	3.194	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225020823	OSDGCANXTMOQNY-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1	225081089	YXELVNYWOIRGAR-UHFFFAOYSA-N	503.533	3.081	0	40	KGAB	
COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)ccc1OC	225290293	GQBAVXKQNIZRDM-RPBOFIJWSA-N	532.630	3.173	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	225358054	TUCHGGKESYFNEV-NHCUHLMSSA-N	503.665	3.410	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225672398	SRYPHUNVJDOXCL-GOSISDBHSA-N	527.062	3.281	0	40	KGAB	
Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1	408656742	OEKIXGWHDOSFGY-AWEZNQCLSA-N	508.756	3.086	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	408727924	ZKDAFCAJTDXVFY-KDMTZKAISA-N	580.400	3.013	0	40	KGAB	
COc1ccc(OC)c([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)c1	409022496	BUXJRQZNBUXLTR-NZMDFZPBSA-N	574.659	3.195	0	40	KGAB	
COC(=O)COc1cc(Br)c(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OC	409060929	AJTPUNITDBVFPR-NVMNQCDNSA-N	579.425	3.166	0	40	KGAB	
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)c(OC)c1	409169059	OMHLHUCEZJPECW-CWPZDHDOSA-N	665.765	3.224	0	40	KGAB	
CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1=S	409173493	IWHKHHBSJIGCQK-UHFFFAOYSA-N	512.661	3.350	0	40	KGAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)C1=O	409235253	OLLXGTQFPDRUND-RCCKNPSSSA-N	500.511	3.244	0	40	KGAB	
COCC(=O)N1CCCN(C)CCN(C(=O)c2ccc(OC)c(CN3CCCC3)c2)Cc2ccccc21	643554638	MXILJHZYRKJEIN-UHFFFAOYSA-N	508.663	3.248	0	40	KGAB	
C[C@H]1COCCCCC2(CCN(C(=O)c3conc3-c3ccc(Cl)cc3)CC2)C(=O)N[C@@H](C)C(=O)N1	643564071	CKIASXBMNWNNCP-ROUUACIJSA-N	517.026	3.427	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1	885995	DCEJOARFXMDLOR-AOYPEHQESA-N	536.608	3.296	0	40	KGAB	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]21	2360844	HBUHTLOKKOCDCL-SAQZZPNQSA-N	521.788	3.146	0	40	KGAB	
O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccc(S(=O)(=O)N2CCCCC2)cc1	2653566	FFIBMKKZVFQKJQ-UHFFFAOYSA-N	523.611	3.337	0	40	KGAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)cc1	6822096	GAMJSLNZYOZZDZ-JXFKEZNVSA-N	513.645	3.131	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	8695546	WWQOTFOTKKTTMR-HZHYMEEXSA-N	527.602	3.348	0	40	KGAB	
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1	8918473	GOMJZVKTHZVSTF-GOTSBHOMSA-N	528.650	3.458	0	40	KGAB	biogenic
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCN(c3cc(Cl)ccc3C)S(C)(=O)=O)CC2)cc1	10288792	OYNRDYZQKWFHSK-UHFFFAOYSA-N	528.096	3.036	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C)n2C	12546309	ATAMOSSHEZJBPU-HBFSDRIKSA-N	506.669	3.021	0	40	KGAB	
CSc1nc(NCCN2CCOCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4	13758826	BWICOUAZLLNXEU-UHFFFAOYSA-N	530.720	3.393	0	40	KGAB	
CCCCNC(=O)C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3cc(OC)ccc3OC)N2C1=O	20643096	BCOZFKHBRLRTFP-FQEVSTJZSA-N	523.615	3.341	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)ccc2Cl)C[C@@H](C)O1	32670243	OENMYQFODNMISZ-SAGLZJIZSA-N	501.045	3.378	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H](c2ccco2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1	38145850	BHTMWCVDRZYFJK-JOCHJYFZSA-N	535.582	3.139	0	40	KGAB	
CCCCCC(=O)O[C@H]1[C@@H](OC(=O)CCCCCCCCCCCCCO)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1OC[C@H](O)[C@H](O)CO	67913958	QYCCCSUFDHWKRW-KSHKLCIXSA-N	692.840	3.014	0	40	KGAB	biogenic,in-vitro
COc1ccc(/C=C/C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1S(=O)(=O)N1CCOCC1	97980236	CTVRODNWOMVINL-NTUHNPAUSA-N	537.642	3.353	0	40	KGAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	102642862	LVHVQKYFNUSVRV-NXLSWJSLSA-N	531.634	3.324	0	40	KGAB	
COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CCC(=O)NCc4ccco4)C(=O)N23)cc1OC	102746459	FTNJXEWIBUGYCJ-QHCPKHFHSA-N	589.674	3.444	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC	149098592	XVAZSELLSCKBFJ-YVLHZVERSA-N	536.347	3.012	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)s1	150396986	ZEHWSXODXANPBJ-UHFFFAOYSA-N	658.875	3.117	0	40	KGAB	
COc1cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCC2)c2cccs2)ccc1S(=O)(=O)N1CCOCC1	150430388	YNVAGFFONJQAPQ-GDLZYMKVSA-N	638.772	3.356	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	222836709	NKFGQMHAKCDDIF-KRWDZBQOSA-N	510.056	3.447	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)s1	223000896	MQJFUXNQBFQDRH-UHFFFAOYSA-N	506.631	3.254	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223793125	VDIVIHHDUULRIJ-AWEZNQCLSA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	223993281	RXRDBHMKXIQNNY-IBGZPJMESA-N	503.665	3.312	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224187143	FINAXCTUEBMUHO-NRFANRHFSA-N	503.665	3.268	0	40	KGAB	
Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2C)c1	224453322	IAZQISAOGBRKGW-UHFFFAOYSA-N	587.720	3.242	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	225428092	IAHONRWPVUICAQ-LJQANCHMSA-N	603.669	3.219	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225556389	LJQYCGADPHPUSF-SANMLTNESA-N	523.655	3.156	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225609519	FAUZWIGCBHAYQV-QHCPKHFHSA-N	558.056	3.221	0	40	KGAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1	226047176	UDNPPDFOMZIMKY-UHFFFAOYSA-N	584.160	3.283	0	40	KGAB	
COC(=O)[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@H](C)O	245380392	YFDCTGFDDUMDKJ-FQZUIQCPSA-N	681.787	3.224	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	260771686	WZNPVUQEFUIGBX-GOSISDBHSA-N	538.066	3.209	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3ccc(C)cc32)cc1	260937118	PBIVWMLIOKFKCZ-AVRWGWEMSA-N	544.651	3.241	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408834512	VEGPYRJCXGHAFT-GAISBVLPSA-N	557.024	3.232	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408921226	BBSNMSRMIRTNNU-ZUCAMLDZSA-N	610.685	3.156	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	409164785	NWJOICMHZSJDNU-RBPAETEQSA-N	657.720	3.321	0	40	KGAB	
CC(=O)N1CCN(Cc2ccc(OCCCn3ccnc3C)cc2)C[C@](O)(COc2ccc(C)cc2)C1	585271685	BJQAHIVHPDBHLR-GDLZYMKVSA-N	506.647	3.443	0	40	KGAB	
O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1	4766597	NEYNRQZITSFXSH-UHFFFAOYSA-N	532.044	3.138	0	40	KGAB	
CC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074977	DCNDVVSWZMFLGX-QHCPKHFHSA-N	506.538	3.463	0	40	KGAB	
COc1cc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)ccc1O	6134117	XYARBOWMRGQTGP-OAQYLSRUSA-N	529.594	3.228	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	6601677	NBFBNBWKMCNAQI-NZQKXSOJSA-N	555.632	3.041	0	40	KGAB	
COc1cc(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)ccc1OCc1ccc(Cl)cc1	12529358	UGYVCCBVOHETBU-UHFFFAOYSA-N	504.948	3.371	0	40	KGAB	
COc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cc(C)ccc4C)CC3)c(=O)[nH]c2c1	20080314	QYLQWILLNSKGJU-KCWPFWIISA-N	529.645	3.231	0	40	KGAB	
CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	59364572	OZVBMTJYIDMWIL-HYORYQNISA-N	654.606	3.193	0	40	KGAB	
COc1cc(/C=C/C(=O)O[C@@H](Cc2c(C)c3ccc(NC(=O)N4CCOCC4)cc3oc2=O)CN2CCOCC2)cc(OC)c1OC	72266873	GWZZGHHMOLPYSZ-AAHGLTIQSA-N	651.713	3.491	0	40	KGAB	in-man
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	97958515	KMFFWFFKDLIHIY-TUPCFRFDSA-N	570.623	3.408	0	40	KGAB	
Cn1c(N)c(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2ccc(Cl)cc2)CC3)c(=O)n(C)c1=O	97979196	ALRRSGIAISUJSD-DTQAZKPQSA-N	530.968	3.394	0	40	KGAB	
Cc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C	97981530	UFMBROCSVZUHIO-VWLOTQADSA-N	549.653	3.348	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(C)ccc21	100876037	AJYGUQHPIILRCL-IZHYLOQSSA-N	501.630	3.490	0	40	KGAB	
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(N(C)C)cc5)[C@H]34)[C@@H]2C1=O	101175009	DOHQHOWTYQATKV-UPYZFMFOSA-N	527.668	3.085	0	40	KGAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1ccc(OC)c(S(=O)(=O)Nc2cc(C)ccc2Br)c1	102993868	FKRJQVYYJOFGRT-UHFFFAOYSA-N	584.470	3.475	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	222568035	NTMCAMOZFWATRH-DEOSSOPVSA-N	515.582	3.117	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC[C@H]2CCCO2)cc1	222794109	VMOVCIGREPLGNH-WMZHIEFXSA-N	536.094	3.283	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222797569	KQYCQBTYPQNXQT-AWEZNQCLSA-N	535.972	3.297	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223501476	UFTAFFVRGJXTLH-QFIPXVFZSA-N	532.707	3.258	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223767149	AFGCKRHGYDJILC-NXCFDTQHSA-N	517.626	3.113	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)cc1Cl	224374456	GTVCGGKNEODHDY-UHFFFAOYSA-N	564.513	3.129	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224554210	BLJUMCWPPWPYAC-VWLOTQADSA-N	573.712	3.489	0	40	KGAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	224566275	LKQUIJTTZJCRHU-SANMLTNESA-N	542.057	3.445	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224654909	XFOKKMIYGRGENO-DEOSSOPVSA-N	520.671	3.327	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225611666	CXVSJNZXEXCUJK-VWLOTQADSA-N	561.079	3.478	0	40	KGAB	
O=C(O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccccc3O)c3sc(=O)[nH]c3S[C@H]12	245228890	IHJNDCVVDVBQQE-YRCYERESSA-N	514.625	3.260	0	40	KGAB	
O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C1CCCC1)CC2=O)NCCN1CCCC1	253395848	CPQBKVSNOGRMEJ-DBFYEMIUSA-N	508.707	3.447	0	40	KGAB	
CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CCCN(C(=O)Cn3ccc(C(F)(F)F)n3)C2)CC1	257295763	QZSMYBWTMLGLEZ-XMMPIXPASA-N	542.002	3.407	0	40	KGAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(C)c1)[C@H](CC)C(=O)NC)S(C)(=O)=O	260853870	BFLKCZGUWBEAPG-JOCHJYFZSA-N	503.665	3.493	0	40	KGAB	
COc1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c(OC)cc1Cl	408601781	HGACLUAWJDPQIQ-UHFFFAOYSA-N	505.376	3.049	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1	408860244	XEOWNQKTXOYOCC-NLZIUFDSSA-N	541.658	3.126	0	40	KGAB	
Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CN(C(=O)CCc3nc(C(C)C)no3)CCO2)ccc1Cl	585286719	QMKHSGQWOORSCQ-SANMLTNESA-N	535.041	3.013	0	40	KGAB	
CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)C3CN(C(=O)C(C)C)C3)Cc3ccccc31)N2Cc1ccccn1	643567851	ZTZPDEFTLUADHH-RRPNLBNLSA-N	517.674	3.314	0	40	KGAB	
O=C(Cc1c(F)cccc1Cl)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643579259	ZDZFSXSLRNVSQC-IZZNHLLZSA-N	562.082	3.367	0	40	KGAB	
O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(Cl)cc1C(F)(F)F	3330511	QMMOKXQHFSZSLY-UHFFFAOYSA-N	524.876	3.314	0	40	KGAB	
CC(=O)c1cccc(S(=O)(=O)N2CCC[C@@H](c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)C2)c1	6161843	YWAHGOGGNHVEKH-GOSISDBHSA-N	527.006	3.400	0	40	KGAB	
COc1cc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc(OC)c1OC	6906257	ZPGZTFZOIJVUNR-QFIPXVFZSA-N	553.641	3.297	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)cc3)n2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccco2)cc1	6973563	FIARALYWWNFHMK-RPLLCQBOSA-N	560.611	3.016	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)c2ccc(OCC(=O)N3CCCCC3)cc2)cc1)N1CCCCC1	12623395	TWSCACKXKOPIMT-UHFFFAOYSA-N	500.617	3.302	0	40	KGAB	
O=S(=O)(NC[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1	12637525	RYBXVYDVMTUEGL-XMMPIXPASA-N	520.076	3.366	0	40	KGAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1CCc1ccccc1	15959592	WUFRNNBYKIXAKC-WYNJNVBPSA-N	501.970	3.251	0	40	KGAB	biogenic
CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4C(=O)C[C@@]32C)CCO1	70700299	ZXPONUVYXCVYFQ-GQJIQHTHSA-N	643.774	3.486	0	40	KGAB	biogenic
Cc1ccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1	100089264	CURBBRLUNUEYDX-UHFFFAOYSA-N	545.658	3.171	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1OC	100309736	FLCLNIWQPMMJOE-KOSHJBKYSA-N	567.668	3.142	0	40	KGAB	
COc1cc([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)ccc1O	100922174	AZTMICGQYOXXIX-DJTMGFKZSA-N	544.651	3.269	0	40	KGAB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	102993263	UJHXKMXNZCWTBN-QHCPKHFHSA-N	535.578	3.254	0	40	KGAB	
C[C@@H](C(=O)NCc1ccccc1Cl)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222701202	KWBNTARKJSAERZ-QFIPXVFZSA-N	586.110	3.473	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NCc2ccccn2)cc1	222947687	QRYDWVOVBFKJRR-NRFANRHFSA-N	538.670	3.055	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223231356	TUYGMGKESOXAFS-KRWDZBQOSA-N	506.024	3.208	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223442900	IJCQGKQKYOHBFN-NRFANRHFSA-N	503.665	3.412	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223763983	OHCQAZSMINNLMJ-HHHXNRCGSA-N	570.687	3.223	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	224373673	XEBSOFHMPKWGNS-UHFFFAOYSA-N	677.798	3.286	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224376284	RXLXVZSOUFELFE-HXUWFJFHSA-N	501.983	3.328	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224625773	KTKXOMUFNUQNLC-RUZDIDTESA-N	514.692	3.208	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225007092	DDZBLSWZPFDHIQ-LEWJYISDSA-N	531.675	3.336	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	225549466	RMDLUJXSCQDSOH-KRWDZBQOSA-N	542.079	3.173	0	40	KGAB	
CCCn1ncc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c1C	257284168	PBLWRWQLUTVSPX-SANMLTNESA-N	504.075	3.069	0	40	KGAB	
CC[C@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(/N=C/c5ccc(OC)c(OC)c5)C(=O)[C@H]43)[C@H]21	257372928	HMBPECWNNWUOKS-SWXZQXPFSA-N	513.641	3.497	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260996754	QWSXIUSGKACERD-WOJBJXKFSA-N	503.665	3.356	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)C2)cc1OC	408557777	HTNWQBLHBVCTEE-GOSISDBHSA-N	508.040	3.107	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1C(=O)N1CCC(C)CC1	408705681	LGIBJISVXFZZNG-LJQANCHMSA-N	515.632	3.277	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1OC	408926966	OAVSMGOHXYRHFA-RLFCKUQXSA-N	722.554	3.371	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1I	409036245	BDCYJIPKUGOLPZ-GVEDRGFISA-N	764.591	3.295	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1	409190507	OXPCGSLRAHSFAM-CXUHLZMHSA-N	522.295	3.490	0	40	KGAB	
COC(=O)c1ccccc1S(=O)(=O)N(CC(=O)Nc1ccc(C)cc1)CC(=O)Nc1ccc(C)cc1	3335841	HCCZXINUPMECAH-UHFFFAOYSA-N	509.584	3.358	0	40	KGAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCc3ccccc32)cc1	6136599	VNWGPURGFCCDHB-AREMUKBSSA-N	508.538	3.452	0	40	KGAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@H](C(=O)NC1CCCC1)c1ccc(C)o1	6600075	RHEFQVQERRQSNU-SANMLTNESA-N	554.648	3.314	0	40	KGAB	
COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1OC	9845866	WGZVYTVAHVZTOY-UHFFFAOYSA-N	511.438	3.226	0	40	KGAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(OC)c1	10041244	TYAADDDWVGIQTC-ZRDIBKRKSA-N	511.604	3.384	0	40	KGAB	
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2)cc1	10112116	FUXONFHRMCCQBI-UHFFFAOYSA-N	513.641	3.251	0	40	KGAB	
COc1ccc(-c2nc(SCC(=O)Nc3ccc(C)c(Cl)c3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	11758134	AETGRIJGKPYGQD-UHFFFAOYSA-N	511.991	3.395	0	40	KGAB	
COc1ccccc1CN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1	12485739	DRZQGJCFZSKHJE-NVQXNPDNSA-N	505.571	3.083	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H]2CS[C@@]3(c4cccs4)CCC(=O)N23)c1	13138130	AQERWERUNHNVBY-VGOFRKELSA-N	509.675	3.317	0	40	KGAB	
CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(CCCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O	13500092	OVRNLADIDDDIRU-UIOOFZCWSA-N	537.709	3.376	0	40	KGAB	
CCC[C@@H](NC(=O)Cc1c(C)c2cc(Cl)c(OC)cc2oc1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	15970760	QCVIPUOULRSXHG-RTWAWAEBSA-N	528.989	3.403	0	40	KGAB	
COC(=O)c1sccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(C)c(Cl)c2)c(=O)[nH]1	46016328	CUPRLVPOHSXNLI-UHFFFAOYSA-N	514.006	3.143	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCCO5)coc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	79210026	BLRBRAOBLXHYAY-XITCUVNESA-N	640.594	3.083	0	40	KGAB	
CCOC(=O)c1nn(-c2cccc(F)c2)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)scc12	97958227	AIVPSHQJYFFOAV-UHFFFAOYSA-N	586.623	3.036	0	40	KGAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4cc(C)ccc4C(C)C)o3)[C@@H]2SC1	97966053	UELJLUIXOBQOJE-BWKNWUBXSA-N	528.583	3.206	0	40	KGAB	
COc1ccc(N2C(=O)[C@H]3[C@@H](CC(=O)O)N[C@@]4(C(=O)N(Cc5ccccc5Cl)c5ccccc54)[C@@H]3C2=O)cc1	98005186	UWGGBQRXBXVNRS-WCHJTNLRSA-N	545.979	3.343	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4cc(C)on4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100431662	SZDPEYXZRDFRRK-SYSACRJLSA-N	548.640	3.162	0	40	KGAB	
CCOC(=O)Cn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2cc(S(N)(=O)=O)ccc21	100877646	SYMCCIIGIFJZCF-LCUIJRPUSA-N	511.581	3.447	0	40	KGAB	
Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)nc2s1	102349879	KVIIZHVYYACLGW-UHFFFAOYSA-N	522.077	3.348	0	40	KGAB	
COc1ccccc1-n1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCCC3	103082847	DADSVYBQMFZUON-HNNXBMFYSA-N	533.697	3.072	0	40	KGAB	
CCOC(=O)C1=C(COC(=O)CSc2nnc(-c3ccco3)n2CC)NC(=O)N[C@@H]1c1ccc(OC)cc1	103123302	QOCQJMJADLDHSW-OAQYLSRUSA-N	541.586	3.073	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)N(C)C)cc2)cc1C	113516594	XKBYVGNXMINKCL-UHFFFAOYSA-N	534.635	3.495	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)c1	222788481	CPENJJBMAJCIOA-UHFFFAOYSA-N	543.667	3.371	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223310489	UQYXHVWNAZMZGW-FQEVSTJZSA-N	515.463	3.160	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1C(=O)N1CCOCC1	223355327	SPSKVIBTDSONDF-UHFFFAOYSA-N	506.631	3.112	0	40	KGAB	
CCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1	223411736	JDUGUPWUJBXKIJ-DEOSSOPVSA-N	519.664	3.194	0	40	KGAB	
Cc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	224291897	UBNCVSAHENXOJK-UHFFFAOYSA-N	575.684	3.309	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225442731	DAHYJVQFNHOBEJ-LEWJYISDSA-N	531.675	3.336	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225580561	ADRJAIBWLISEBF-SANMLTNESA-N	553.681	3.164	0	40	KGAB	
COc1ccc(CN2C(=O)[C@@H]3[C@H](C(=O)Nc4cc(C)on4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)cc1	227145298	RDEWHQOCIUJXCA-XWSOBVQYSA-N	534.613	3.120	0	40	KGAB	
CCOC(=O)c1c(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)sc(C)c1C	408545401	YMWRENOGFXHFTI-UHFFFAOYSA-N	528.660	3.460	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccccc2)c(OC)c1	408615484	ATYFWTWFYCPVGX-NRFANRHFSA-N	553.637	3.447	0	40	KGAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(OC)c(OC)c3)c2=O)=N1	409049458	QZPHGUWNAUTHKT-CNSVBDKNSA-N	590.439	3.420	0	40	KGAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(C)cc2)ccc1OC(C)=O	409377089	GFCQIBJKSYDBMA-SVBPBHIXSA-N	623.567	3.337	0	40	KGAB	
CCc1nccn1CCOc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(F)cc3)C2)ccc1OC	585281182	XENUKIKMLIOFKC-GDLZYMKVSA-N	540.636	3.146	0	40	KGAB	
Cc1ccc(C(C)C)cc1OCCNC(=O)[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2COc2ccccc2C(=O)N1	643551124	TWFFWARJIQQVLU-CXVLVDDRSA-N	592.737	3.326	0	40	KGAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2)cc1OC	9369040	QINYSAZGXHCWPI-UHFFFAOYSA-N	510.601	3.402	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Oc4ccccc4)c3)c(=O)n2[C@H]1c1cnn(C)c1C	13959679	QVOSYIJMVQJXFW-XPCGLTFESA-N	500.580	3.242	0	40	KGAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc4c(c3)-c3ccccc3C4)c2)CC1	14359509	XQRUZLLISWIJHR-UHFFFAOYSA-N	518.591	3.150	0	40	KGAB	
Cc1cc(C)c2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1	19940980	WZSRDXJLTAQNQR-ATIYNZHBSA-N	517.609	3.361	0	40	KGAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	19941306	LJMWYSGGVCVLIU-DEOSSOPVSA-N	501.591	3.469	0	40	KGAB	
CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)NC3(C)C)cc1	100911033	QCIGODYCRXZSSC-MRXNPFEDSA-N	534.704	3.058	0	40	KGAB	
CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)C1=O	103130298	QZVBUPIEIKHHGM-DRGJWEBESA-N	560.648	3.200	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223113524	VMGWBHODCCQNIN-QZTJIDSGSA-N	505.612	3.126	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C(=O)NCCOC)c2ccccc2)cc1	223306970	FEARRMZAZZILMX-MUUNZHRXSA-N	537.682	3.450	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccccc2)[C@@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1	223574991	XEZDMIVJTWTDPB-GDLZYMKVSA-N	517.626	3.293	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	223994738	JEXRMWKYWBDEEQ-NRFANRHFSA-N	503.665	3.412	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224531700	LLUYYVWKTNAZKY-JOCHJYFZSA-N	503.665	3.349	0	40	KGAB	
Cc1ccccc1OCCNC(=O)CCCN(c1ccc(I)cc1)S(C)(=O)=O	224723240	INFSOGRGUWYMRT-UHFFFAOYSA-N	516.401	3.341	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225106463	YLNAYGJFZBXQHK-WOJBJXKFSA-N	519.664	3.110	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225507540	AALUUWMDCOUKJW-IFMALSPDSA-N	503.665	3.492	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1	408588601	DIRVJDLAMZOLEW-UHFFFAOYSA-N	528.583	3.329	0	40	KGAB	
Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408596510	WLHBKJPSHONMMN-UHFFFAOYSA-N	549.649	3.198	0	40	KGAB	
COc1cccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1	408681847	JOYPVUMTCUIHDC-DNTUSOGLSA-N	510.546	3.458	0	40	KGAB	
CCCOC(=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	408684406	JXXLKCSLAUODPC-BYIOMEFUSA-N	502.523	3.360	0	40	KGAB	
COc1ccc(CC(=O)N2CCCN(C(C)C)CCN(C(=O)Cn3cccnc3=O)Cc3cccc(C)c32)cc1	643561775	HSECWBQNMDZHHJ-UHFFFAOYSA-N	545.684	3.279	0	40	KGAB	
CO[C@@H](C)C(=O)Oc1cc(OC(=O)[C@@H](C)OC)c2c(=O)c(-c3ccc(OC(=O)[C@@H](C)OC)cc3)coc2c1	2061000348	OWSFPQBLGVNHGA-OWCLPIDISA-N	528.510	3.281	0	40	KGAB	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4cccc(OC)c4OC)c(=O)n32)ccc1OC(C)=O	635687	VLMYYYDJARTXBC-QARYAGPDSA-N	580.659	3.386	0	40	KGAB	
COCCNC(=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	4222381	PFLRLQJECKZBPJ-RVRKADHMSA-N	537.082	3.012	0	40	KGAB	biogenic,in-vitro
CC(C)(C)NC(=O)[C@@H](c1ccc2ncccc2c1)N(Cc1cccnc1)C(=O)c1snc(C(N)=O)c1N	6074612	BUSIEGXNBYHQDD-OAQYLSRUSA-N	517.615	3.066	0	40	KGAB	
CC[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccn2)C[C@@H]2CCCO2)cc1	6134606	SBHATDSBXZVISK-VXKWHMMOSA-N	507.678	3.405	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](c2ccc(O)cc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1	6973625	AXWPQZNXDGOKOG-QHCPKHFHSA-N	549.584	3.382	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	8437842	QRPRSRRFBMQUQG-WPUHHHFCSA-N	526.570	3.370	0	40	KGAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(=O)OC)C1	9391482	YHCABNCWBDTMOA-UHFFFAOYSA-N	521.617	3.086	0	40	KGAB	
CC(C)C[C@H](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	12660614	YNIFGNHTUBRHLX-WMAXPRTBSA-N	507.580	3.267	0	40	KGAB	
CCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21	13773750	BAEDZLNPJPRFGO-MRJHHRETSA-N	507.999	3.188	0	40	KGAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(C)cc1Br	25357457	HLHXTMAFCCXFGA-UHFFFAOYSA-N	523.380	3.133	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCCCC4)ccc3Cl)CC2)cc1	100073355	GPBXMPFJZQOQON-UHFFFAOYSA-N	540.107	3.360	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C(=O)Nc4ccccc4)[C@@]4(C)C=C[C@]3(O4)[C@@H]2C(=O)NC(C)(C)C)c1	100431213	FTBHQZYJJZPFRR-DSWHIAQJSA-N	501.583	3.488	0	40	KGAB	
O=C1C[C@@H](OC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OCc2ccccc2)C(=O)N1	100498891	AHQQFRYKXPUWHR-BJKOFHAPSA-N	502.523	3.061	0	40	KGAB	
COCCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2sc3c(c2c1=O)CCCC3	103141677	WNRFZSCWTIQNAQ-KRWDZBQOSA-N	592.765	3.123	0	40	KGAB	
COCCn1c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2sc3c(c2c1=O)CCCC3	103141680	WNRFZSCWTIQNAQ-QGZVFWFLSA-N	592.765	3.123	0	40	KGAB	
COc1ccc(-c2noc(Cn3c(=O)c4ccccc4n(CC(=O)c4cc(OC)ccc4OC)c3=O)n2)cc1	200199783	FWYCGSIGYMFRLB-UHFFFAOYSA-N	528.521	3.170	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223078490	KVUVSRDJISKKGF-NRFANRHFSA-N	531.675	3.256	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	224036400	ZLLQKFZDSXWTHD-OAQYLSRUSA-N	503.665	3.412	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224554097	JSELQZRQKZHXTC-DEOSSOPVSA-N	559.685	3.446	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224648608	MMHVZAPCPJITCS-QFIPXVFZSA-N	503.665	3.349	0	40	KGAB	
COc1ccc(N(CCCC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1Cl	224726320	DJDYJLOHJVZSHU-UHFFFAOYSA-N	510.056	3.043	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224935673	AHMOYCFPOQORSA-QHCPKHFHSA-N	529.659	3.200	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225144173	TXFGLNGRSAHCEF-JOCHJYFZSA-N	519.664	3.112	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225518735	QJHXWYMDCPYYBY-SANMLTNESA-N	507.656	3.473	0	40	KGAB	
CCN(CC(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(OC)c(C)c1	226070548	IZRLKHBXAJNRCP-MHZLTWQESA-N	551.665	3.167	0	40	KGAB	
CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C	253618096	RAQNTCRNSXYLAH-OEDDGSOHSA-N	638.883	3.296	0	40	KGAB	
O=C(NC[C@H]1COc2ccccc2O1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	260901683	MYNVHLHLRIPMDU-GAJHUEQPSA-N	500.960	3.253	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	260915921	GCXNVLVLEJUYCT-URXFXBBRSA-N	502.681	3.330	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	260925925	HBPYCSZZJSBDBW-PMACEKPBSA-N	517.648	3.212	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	408614033	ZUPJAEBXEJDKRI-UHFFFAOYSA-N	560.556	3.235	0	40	KGAB	
Cc1cc(I)ccc1NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408703130	DSWIIGMSAMRVJX-ZDUSSCGKSA-N	516.357	3.164	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(I)c3)c(=O)n2[C@@H]1c1cccs1	408770412	XESFVJUTIOJMFN-QIPHDZALSA-N	536.416	3.464	0	40	KGAB	
COc1cc(C(=S)N2CCN(c3ccccc3F)CC2)cc(Br)c1OCC(=O)N1CCOCC1	409248542	DQYKPSDMGVNBAU-UHFFFAOYSA-N	552.466	3.332	0	40	KGAB	
CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1	409348422	PFTIEZZQQWZAJI-IBGZPJMESA-N	536.658	3.301	0	40	KGAB	
CCN(CC)CCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br	575423673	PTNJPXIGZACTJG-HNNXBMFYSA-N	546.347	3.121	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(Cl)cc1	852193	GOGSCQZGRREEMW-JBCNATCCSA-N	507.999	3.188	0	40	KGAB	
CCOC(=O)c1cccc(S(=O)(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C[C@H]2CCCO2)c1	918368	RDSVGTKLTXVNSF-OAQYLSRUSA-N	500.573	3.083	0	40	KGAB	
COc1cc(S(=O)(=O)N(Cc2ccc(Br)cc2)Cc2ccco2)ccc1-n1cnnn1	934177	AYDYMMSGGXONPD-UHFFFAOYSA-N	504.366	3.418	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	1062308	FOYKNLAJPADWLF-HSELDNCXSA-N	559.438	3.284	0	40	KGAB	
COc1ccc(OC[C@H](CN(C)C2=NS(=O)(=O)c3ccccc32)OC(=O)c2ccc(OC)cc2)cc1	1064149	GIAJSUIOBGOGDT-QFIPXVFZSA-N	510.568	3.389	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)ccc1Br	3275699	RADRJAKPPAQAAZ-UHFFFAOYSA-N	531.812	3.227	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2cccnc2)[C@@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N	6445465	IRJKYSDMIJSXSH-HSZRJFAPSA-N	529.626	3.210	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2	6462137	QHOJTDDMEPYNJB-LJQANCHMSA-N	513.576	3.147	0	40	KGAB	
Cc1ccc2nc(NC(=O)CSc3nc(-c4cccs4)nc4c3c(=O)n(C)c(=O)n4C)sc2c1	11758318	JSJUETQPZNMRBE-UHFFFAOYSA-N	510.626	3.405	0	40	KGAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC(C)(C)C)c1cccc(OC)c1OC	13029260	GODRZMCTFPSABP-DEOSSOPVSA-N	511.623	3.360	0	40	KGAB	
Cc1cccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC2CCCCC2)c1	19941282	PAWFVMIBFHEYNL-QATCLMTPSA-N	527.643	3.282	0	40	KGAB	
CC(C)C(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(c4ncc(Br)cn4)CC3)c[nH]c2c1	36357886	HKSDDMVENVVCER-LJQANCHMSA-N	501.385	3.263	0	40	KGAB	
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1	44848560	PHLMWELNEPQINQ-QFIPXVFZSA-N	515.613	3.270	0	40	KGAB	
Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1C	57607345	VOUPLFJTPKGMGZ-QFIPXVFZSA-N	502.575	3.242	0	40	KGAB	
COc1c(O)cc([C@@H]2Oc3c(c(O)cc(O)c3[C@@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)cc4)[C@@H]3O)C[C@H]2O)cc1O	85935201	JPFCOVZKLAXXOE-YGFVOSGVSA-N	592.553	3.298	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1	97947628	KKXHDPRNCZFBDH-ITIZVALFSA-N	629.485	3.420	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)cc1OC	100277634	VQEJJKVIJXMOPD-ZTOMLWHTSA-N	618.647	3.053	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NCc4cccs4)[C@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NCc2ccccc2)cc1	100431992	FRVWDRUMYVOJSZ-CDFRRNAMSA-N	571.699	3.473	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(F)cc1	103903962	HKZWOGGBFJEANE-YMFQVDJJSA-N	576.444	3.130	0	40	KGAB	
O=C(NCCc1ccccc1)[C@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c2ccccc2O1	222539736	LDOFGOMTKCEKAM-YIXXDRMTSA-N	533.650	3.240	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O	222818957	QAGHANDXSFHKIC-QFIPXVFZSA-N	519.664	3.192	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224154765	KJAWJLKJKOSHIW-OAQYLSRUSA-N	510.056	3.367	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1	224213071	LYEISDKCTVGYRH-UHFFFAOYSA-N	566.101	3.365	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224989481	YEVYANPIFPPVEM-QGZVFWFLSA-N	529.581	3.424	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225174637	RRVNLPSYXVCZGS-JOCHJYFZSA-N	519.664	3.112	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225205324	LRJNBMNQFFMQGU-NRFANRHFSA-N	540.082	3.457	0	40	KGAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)CN(CCc4ccccc4)S(C)(=O)=O)cc32)cc1	226039925	HNJWKDOJZAPKPC-UHFFFAOYSA-N	507.612	3.341	0	40	KGAB	
COc1ccc(C(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCC3)N(Cc3cccs3)C(=O)[C@H]24)c(O)c1	227146967	DBUURISSFWGRAN-DLFJMCNBSA-N	508.596	3.055	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	260707721	RYMKKFQNNQJFBK-XMMPIXPASA-N	503.665	3.226	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(OC)c(OC)cc3C(=O)OC)C2)cc1C	408590040	GUAINULMKMSLAM-QGZVFWFLSA-N	520.604	3.237	0	40	KGAB	
CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	408596163	PQASVSRARDAJAY-MRXNPFEDSA-N	511.604	3.244	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C[C@@H]4CCCO4)c3C)c(=O)n2[C@@H]1c1ccccc1OC	409201813	QDDFCSCIBCIOSM-NAKOXYSUSA-N	535.666	3.404	0	40	KGAB	
C[C@H](OC(=O)[C@H](C)Oc1ccc(-c2coc3cc(O[C@@H](C)C(=O)O[C@H](C)C(=O)O)ccc3c2=O)cc1)C(=O)O	725405701	VGRONVPGXLFTKW-FZKCQIBNSA-N	542.493	3.027	0	40	KGAB	
CC(C)[C@@H]1COc2ccccc2C(=O)NCC=CCC2(CCN(CC(=O)Nc3ccc4c(c3)OCO4)CC2)C(=O)N1	1615125914	MFKDBDRGVQZUGU-DEOSSOPVSA-N	562.667	3.346	0	40	KGAB	
O=C(COC(=O)CNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Cl)cn1	3431261	NNYVULRRHXFJNL-UHFFFAOYSA-N	519.807	3.233	0	40	KGAB	
COC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OC(=O)CNC(=O)OC(C)(C)C)cc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C	4015555	IEUAHCFIAIJRCW-HVCNVCAESA-N	650.770	3.007	0	40	KGAB	
CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)CC)CCOCC1	4018387	KZVALMGQIWHNES-JDYLGNGMSA-N	752.997	3.110	0	40	KGAB	
CC[C@H](C)[C@@H](C(=O)N1CCOCCN(C(=O)[C@@H]([C@@H](C)CC)N2C(=O)c3ccccc3C2=O)CCOCC1)N1C(=O)c2ccccc2C1=O	4018392	TZHWBSASTNQSIK-PPSLNNBKSA-N	660.768	3.112	0	40	KGAB	
CN(C)CCNC(=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	4222488	HOZIPWOUWZEVQA-BWSFKYGTSA-N	532.682	3.018	0	40	KGAB	biogenic,in-vitro
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)N1CCC(Cc2ccccc2)CC1)OCO3	6446391	MTZPTCWMPALSRV-AMGIVPHBSA-N	528.613	3.466	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1OC	12477186	FZJKNJXKZVOCNH-OAQYLSRUSA-N	525.631	3.453	0	40	KGAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1	12540971	WPIQNBJQDNZBIY-SFHVURJKSA-N	507.568	3.275	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)N1CCC[C@@H]1C(=O)O	15959164	JXLKCKHEADTSCK-SKVMEHKPSA-N	528.609	3.244	0	40	KGAB	biogenic
COC(=O)c1ccc(NC(=O)COc2coc(CN3CCc4cc(OC)c(OC)cc4C3)cc2=O)cc1	72324582	AGMYZFQLCRMMLB-UHFFFAOYSA-N	508.527	3.019	0	40	KGAB	biogenic
Cc1ccc(S(=O)(=O)c2cn(CCOC(=O)Nc3ccccc3)c(=O)n(-c3ccccc3)c2=O)cc1	80346030	UWEAVGNSIYDESR-UHFFFAOYSA-N	505.552	3.389	0	40	KGAB	
CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCOCC2)CCN(C(=O)OCC)C3)cc1	97963569	LVDZGUFFVMTSMW-UHFFFAOYSA-N	592.740	3.408	0	40	KGAB	
O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1	102935751	QJISYHIFCKMABH-JOCHJYFZSA-N	561.707	3.383	0	40	KGAB	
COC(=O)Cn1c(=O)c(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c(N)n(Cc2ccccc2)c1=O	103087208	AYOQVGSKAVQDFN-UHFFFAOYSA-N	582.642	3.036	0	40	KGAB	
CC[C@@H](c1nnc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1Cc1ccccc1)N(C)C	103121486	BZGXFBYYDLPOIA-YKSBVNFPSA-N	572.757	3.479	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)c(Cl)c3)cc2)c2ccccc2O1	222733029	NSQDEHUHCIWEJV-QHCPKHFHSA-N	546.985	3.495	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	225415264	GLHURTOEGGYHMA-IBGZPJMESA-N	513.591	3.193	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260875656	GTXAIJWHVUIJDE-OAQYLSRUSA-N	503.665	3.268	0	40	KGAB	
Cn1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cc1C(=O)NCCN1CCC(F)(F)CC1	263615084	AMDLOEUPJKAWJX-UHFFFAOYSA-N	508.570	3.424	0	40	KGAB	
COCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2)cc2cc(Br)ccc21	408573496	BOCNSLICESCMLY-UHFFFAOYSA-N	538.196	3.251	0	40	KGAB	
C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	408594883	RAWBZOIBEGHYAM-AWEZNQCLSA-N	520.371	3.484	0	40	KGAB	
COC(=O)c1c(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)sc2c1CCN(C)C2	408615177	MWMUNHWICMZZKV-UHFFFAOYSA-N	506.433	3.234	0	40	KGAB	
CCCOC(=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	408690878	WYVNVNRYHKQEAT-RZPORYGBSA-N	532.593	3.378	0	40	KGAB	
COc1ccc(OC)c(NC(=O)CN(c2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)c1	408781305	BITCNZDKVURRFS-UHFFFAOYSA-N	536.610	3.336	0	40	KGAB	
Cc1ccc(CN(Cc2ccc(/C=c3\sc4n(c3=O)CCCN=4)o2)S(=O)(=O)c2ccc(C)cc2)cc1	408840611	HJGIKJWMAJLXRT-XYGWBWBKSA-N	521.664	3.363	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	408926503	YHIQNJDOKFPRHY-MUUNZHRXSA-N	658.755	3.329	0	40	KGAB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1Br	409205270	BBGRTUHFHGYGTO-DJKKODMXSA-N	563.382	3.447	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1	409367155	HKDCMRQTMBFERH-UHFFFAOYSA-N	508.040	3.107	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(F)cc3)C2)cc1OCCCN1CCCCCC1=O	585280530	PFAOQXGKIMUMOE-HKBQPEDESA-N	571.690	3.480	0	40	KGAB	
O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Cl)c(Cl)c1	2653227	WVBUCXNZCSSFSK-UHFFFAOYSA-N	501.388	3.129	0	40	KGAB	
COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccco3)C(=O)N12	2967869	RURFDXFRXCQVQH-HXUWFJFHSA-N	517.567	3.325	0	40	KGAB	
O=C(COC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12)c1ccccc1Br	3297085	TVKDQQNXNSNGCE-INIZCTEOSA-N	524.418	3.423	0	40	KGAB	
COc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)C2=O)cc1Cl	3368569	BQKPKZIOFZYGNL-SFHVURJKSA-N	532.833	3.294	0	40	KGAB	
COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)OCc1ccccc1	5957699	ZGJOKKROJVVMTJ-RPBOFIJWSA-N	506.555	3.104	0	40	KGAB	
COc1cc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)ccc1O	6134412	BUHKZQQXAAEBCH-NRFANRHFSA-N	529.594	3.228	0	40	KGAB	
Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(I)cc(Br)c3OCC(=O)O)C2=O)cc1	8396156	XNPNQWYRFOPOGS-FRKPEAEDSA-N	614.190	3.357	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1cc(Cl)cc(Cl)c1	10300479	VKKBWKSKLNFWRW-UHFFFAOYSA-N	514.431	3.230	0	40	KGAB	
O=C(NCC(=O)N(c1ccc2c(c1)OCO2)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1cccs1	12489911	TXHCGSOOHMSILE-CJFMBICVSA-N	521.595	3.276	0	40	KGAB	
COC(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1	12640994	LVTFSNGCBMBKSS-KPKJPENVSA-N	520.991	3.496	0	40	KGAB	
O=C(CCc1cn(CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c2ccccc12)N1CCCC1	20624562	LWKCDJLUPQMKJS-MHZLTWQESA-N	502.615	3.138	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@H](c2cccs2)N2CCOCC2)cc1	32721170	JMHDROCMRFMVPA-OAQYLSRUSA-N	501.630	3.361	0	40	KGAB	
CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)s2)cc1	38139078	IMMPHMUQDCHOQU-AWEZNQCLSA-N	528.591	3.358	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)NCc3ccccc3Cl)s2)cc1	97987883	COTOJRMZEGIXRH-UHFFFAOYSA-N	526.065	3.103	0	40	KGAB	
O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	100036985	RSACXXGOTLKZHK-WOJBJXKFSA-N	612.483	3.479	0	40	KGAB	
COc1ccc(CCn2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(=O)N3)cc1OC	100229122	CMUGZLKGCMGJMZ-QHCPKHFHSA-N	587.338	3.243	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1OC	100335847	NHMNNCDXMITZRX-YKGWIAGDSA-N	587.633	3.243	0	40	KGAB	
COC(=O)c1cc(Nc2cnn(C34C[C@@H]5CC(C[C@H](C5)C3)[C@@H]4C(=O)O)c(=O)c2Cl)cc(C(=O)OC)c1	101092912	SFRSWRCYXKYOCG-GTYDXUGNSA-N	515.950	3.450	0	40	KGAB	
CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)OCC(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	102933601	GCDSLUOFOAGOMJ-HZPDHXFCSA-N	555.447	3.441	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1	103903958	HKZWOGGBFJEANE-UBXANZILSA-N	576.444	3.130	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222484884	QDTLMTWRSJNLOX-XMMPIXPASA-N	501.649	3.296	0	40	KGAB	
C[C@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223226213	VMOYVPREWSEKDR-CQSZACIVSA-N	506.631	3.395	0	40	KGAB	
O=C(NCCCO)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223325807	RMLICWXDBNCINI-LJAQVGFWSA-N	549.693	3.329	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2ccc(Cl)cc2)cc1	224205968	FNHFKRGPINQCTP-UHFFFAOYSA-N	566.101	3.289	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224295394	WKUQTHWTJCNUQQ-QGZVFWFLSA-N	589.471	3.386	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224682768	MPIJXUFTQXHKSW-IBGZPJMESA-N	519.639	3.467	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	224689955	AWSCANATJBWWGH-KRWDZBQOSA-N	540.480	3.166	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224997208	KLBGKFBXKYIPRH-FGZHOGPDSA-N	502.681	3.248	0	40	KGAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225277368	VOPAJFIJMUAFRB-RUZDIDTESA-N	533.650	3.388	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225440059	LHRQHFJBFPSFQL-WOJBJXKFSA-N	501.649	3.030	0	40	KGAB	
C[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C[C@H]2CCCO2)cc1	245229590	BOIOJZXTZNCJBR-QFZWGZQFSA-N	549.715	3.352	0	40	KGAB	
O=C(C[C@H]1CN(C(=O)CCCc2cn[nH]c2)CC[C@@H]1Oc1cccc(Br)c1)N1CCOCC1	257253017	JXGGXADKENTPNK-UGKGYDQZSA-N	519.440	3.040	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	261114857	YHFHYUWUPLZSAH-QGZVFWFLSA-N	510.056	3.447	0	40	KGAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccccc1	408547334	INONWWVCDAEPJH-UHFFFAOYSA-N	523.036	3.392	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	408701747	DYQGQXQIYBBMOH-UHFFFAOYSA-N	536.031	3.414	0	40	KGAB	
CCOC(=O)c1ccccc1NC(=O)CN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1	408781424	SFFVIBKXQAMPSA-UHFFFAOYSA-N	548.621	3.495	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@@H]1c1ccccc1	408864651	XZJSAGTWWWXACH-WTDOPDLHSA-N	550.640	3.126	0	40	KGAB	
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1	409411655	YQDSDAXWXXVIRR-UHFFFAOYSA-N	516.645	3.356	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCCn3ccnc3C)cc2)C[C@](O)(COc2ccc(C)cc2)C1	585271469	AANFRGFPOGUJKH-SSEXGKCCSA-N	536.673	3.070	0	40	KGAB	
CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(Cl)cc2)CN(C(=O)C(C)(C)n2cncn2)CCO1	585287118	TUGFDGSLCOSKQS-HHHXNRCGSA-N	526.037	3.392	0	40	KGAB	
Cc1noc(C)c1CC(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3	1615107232	MRMLZBOZTAAGEY-FXVJXKIMSA-N	548.684	3.042	0	40	KGAB	
CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCn3nc(C)nc3C)Cc3ccccc31)N2Cc1cccnc1	2037942974	VHKFDUCTKYEENW-SXOMAYOGSA-N	515.662	3.499	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	6136267	DVIWFWMIMUWOFW-HSZRJFAPSA-N	543.550	3.100	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(OC)c(OC)c2)cc1	6973706	PVUPOTZMTFPOCY-HSZRJFAPSA-N	553.641	3.297	0	40	KGAB	
COc1ccc([C@@H](C(=O)NCCC(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c(OC)c1	13030496	HRQIBDLBAAVNSN-ZBLYBZFDSA-N	523.634	3.360	0	40	KGAB	
O=C(Nc1nc(-c2ccccn2)cs1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	13147564	VSZUYXXVJIFHGG-UHFFFAOYSA-N	513.645	3.469	0	40	KGAB	
CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1	13495555	YAXVOHRPCQFPCF-GMAHTHKFSA-N	502.575	3.424	0	40	KGAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2cccc(Br)c2)c(Cl)c1	20023236	VIUYKCWDOJQWIK-CYBMUJFWSA-N	505.818	3.283	0	40	KGAB	
COCCn1nnnc1CN(CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)c(C)c2[nH]c1=O	20109350	PTCSWMPNAZFCQA-UHFFFAOYSA-N	506.607	3.040	0	40	KGAB	
COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1OC	38754113	XUIDQJLNFUTMRP-UHFFFAOYSA-N	511.438	3.325	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)c1ccc(C)c(Cl)c1	59838034	BNORSTVHNQQYPY-UHFFFAOYSA-N	552.074	3.125	0	40	KGAB	
CCCOC(=O)[C@H]1[C@H](c2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2)[C@H](C(=O)OCCC)S1(=O)=O	73242083	BAQKNEIUYUJSDG-UEQSERJNSA-N	519.616	3.148	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccco1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100377970	HZNZWKTUGSTYTQ-CLOONOSVSA-N	572.039	3.143	0	40	KGAB	
CC(=O)N[C@H]1[C@H](Sc2nnc(COc3cccc(C)c3)n2C2CCCC2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	101575274	QQQQPUYNMIJWOA-PLPYLBSESA-N	618.709	3.029	0	40	KGAB	
COc1ccccc1N1CCN(Cn2c(=O)n(CN3CCN(c4ccccc4OC)CC3)c3ccccc32)CC1	102825755	UUAJBKWHTALJKJ-UHFFFAOYSA-N	542.684	3.380	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Cl)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	106075573	OGKMNEKSWDOLMM-JUTHHCEFSA-N	529.014	3.478	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1	222709751	KBWCATPYTJODSA-UHFFFAOYSA-N	529.640	3.062	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223177538	MHNIZARQUHTDGE-SFHVURJKSA-N	527.062	3.426	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	224088749	AUFHTQLYLPTCFI-SFHVURJKSA-N	510.056	3.304	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224836462	OUHPJDXGAMPRBW-GOSISDBHSA-N	538.066	3.211	0	40	KGAB	
COc1cccc(N(CCCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225493498	YPPZZRSUINXHSA-NRFANRHFSA-N	503.665	3.492	0	40	KGAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	226087816	UNUYAOLRYNOYDY-UHFFFAOYSA-N	571.721	3.030	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccccc4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)cc1	245230650	VYFQTOUUTWNJNX-WFCVMJTDSA-N	517.626	3.332	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@H](COc2ccc(C(=O)Cc3csc(-c4ccccc4)n3)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	245283696	OHDNAVPGJHLVLB-JZVHMONDSA-N	655.678	3.446	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260750947	AUMFSRHQMSIBBK-HXUWFJFHSA-N	501.649	3.327	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	260909142	FODUZRPQZIONMT-RTWAWAEBSA-N	503.665	3.410	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2C)CC1	408675456	ZZILKLPOWCBRAM-UHFFFAOYSA-N	504.605	3.375	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(I)c1OCC(=O)OC	409034258	NJWDUTIAOWKMCS-OBVMJLIASA-N	662.502	3.353	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1cc(C)cn1	585280554	PODULFDWQTZRJT-PMERELPUSA-N	536.673	3.452	0	40	KGAB	
CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(CC(C)C)CCCN(C(C)=O)c3ccccc3C2)cc1	643565929	LXGZDYMBNLKMGC-UHFFFAOYSA-N	528.719	3.271	0	40	KGAB	
COc1ccc(CN2CC(=O)NCCCCCOc3ccc(CCC(=O)O)cc3C2)cc1Cn1cncn1	643572954	RFVGZZQZZMBJHV-UHFFFAOYSA-N	521.618	3.033	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCCOc2ccccc2)CC(=O)N[C@@H](CC(C)C)C1=O	1615155668	HDKGNGKSYMAGMW-SVBPBHIXSA-N	580.726	3.312	0	40	KGAB	
O=C(Cn1c(=O)c2ccccc2n(CC(=O)NCc2cccs2)c1=O)NCc1ccc(Cl)cc1Cl	1889303157	RZSDSFWQZHUVNY-UHFFFAOYSA-N	531.421	3.164	0	40	KGAB	
O=C(c1ccc(Cl)cc1)c1c2c(=O)n(-c3ccc(O)cc3)c(=O)c2cc2c(=O)n(-c3ccc(O)cc3)c(=O)c12	692388	RKRSXZHOQZUTFM-UHFFFAOYSA-N	538.899	3.186	0	40	KGAB	
CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1	879210	OVRYIMGDYRKHSY-UHFFFAOYSA-N	529.644	3.252	0	40	KGAB	
CCOC(=O)C(SC(Cl)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)OCC	1571881	LMRGRHGBZITBTL-UHFFFAOYSA-N	521.034	3.012	0	40	KGAB	
C[C@H]1C(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C(=O)N1c1ccc(Cl)cc1	14137486	DYHBOMHKIHGDIV-INIZCTEOSA-N	504.996	3.310	0	40	KGAB	
Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)NCCCN2CCOCC2)c1	19940517	HYGXASLNSSRADJ-UHFFFAOYSA-N	522.671	3.207	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	19940693	LLZMRAGYJSTSPR-DEOSSOPVSA-N	501.591	3.333	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1	20045135	WIYZHQCFMDPIHL-UHFFFAOYSA-N	504.586	3.309	0	40	KGAB	
COc1cc(C(=O)Nn2ccc3c(nnc4c(-c5ccc(Cl)cc5)c(C)nn43)c2=O)cc(OC)c1OC	40396024	ZHZLDCJKLFPCGT-UHFFFAOYSA-N	520.933	3.478	0	40	KGAB	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21	70700883	UMUAFTZLJPYUAB-ZFASCNIYSA-N	545.979	3.246	0	40	KGAB	biogenic
Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(=O)N32)cc1	70705697	MWIMSGXJCIVHEU-AGJHTDJMSA-N	579.613	3.408	0	40	KGAB	biogenic
O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1	103048697	SNGAPVKWZHTFBF-UHFFFAOYSA-N	576.741	3.125	0	40	KGAB	
CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CC(=O)Nc5ccc(Cl)cc5)C(=O)[C@H]43)[C@@H]21	222209745	DKFGAYHDYXEGOX-JEQHVAPUSA-N	504.033	3.348	0	40	KGAB	
CCCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222938850	BJWUYARREFQQLV-NRFANRHFSA-N	503.665	3.181	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223079436	LLRJSCJAVMYHSX-IBGZPJMESA-N	510.454	3.077	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223961993	YJJODEVBBXBOBK-HSZRJFAPSA-N	507.628	3.324	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224067630	MTXRSQWBISEPBL-QHCPKHFHSA-N	513.660	3.378	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224381511	IHMALHLAOYBROB-HSZRJFAPSA-N	549.665	3.475	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224463985	LSMYAXCZTDTLHY-SFHVURJKSA-N	510.056	3.304	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224931363	ROMQDKRLNIQVJF-QHCPKHFHSA-N	547.674	3.160	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225541887	HXTCQJIWVQYBPX-SFHVURJKSA-N	510.056	3.447	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225667948	ZWIVAMPGIYSIEB-KRWDZBQOSA-N	524.039	3.024	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)c2ccccc2O1	226045693	KJCOFLFTYBSDEP-XMMPIXPASA-N	524.595	3.162	0	40	KGAB	
CC(C)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(O)cc3)c3sc(=O)[nH]c3S[C@H]12	248290894	SUIFMNJKJSAKKB-AQCKIFKESA-N	514.625	3.115	0	40	KGAB	
CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(C4Cc5ccccc5C4)C[C@H]3C(=O)NC[C@H]1O2	253405643	SUJMXWRANMRNOE-CLWAWUJFSA-N	602.776	3.348	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)C2)c(C)c1	260752225	XUBRIEAPZYWADS-FQEVSTJZSA-N	507.678	3.210	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	260809298	RQRILVGQGCRRNJ-LJQANCHMSA-N	519.639	3.467	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260952410	KCWJYKPSTFSGFT-PMACEKPBSA-N	519.664	3.110	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260955435	KMELNZRBCDISDI-IRXDYDNUSA-N	511.591	3.071	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409116686	LBOZQCRSFYRKMS-ULWNEYHBSA-N	539.613	3.307	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccccc3)C2)ccc1OCCCN1CCCCCC1=O	585279904	HEJLCSMVXMGOPB-HKBQPEDESA-N	553.700	3.341	0	40	KGAB	
COc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=S)NCCc3ccc(OC)c(OC)c3)cc2c1	6198446	WSMWWZXNVDPELT-UHFFFAOYSA-N	512.676	3.425	0	40	KGAB	
Cc1cc(C)nc(SCC(=O)N(Cc2cccnc2)[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)n1	8695429	SAPWBXNMMYHAGH-OAQYLSRUSA-N	520.659	3.473	0	40	KGAB	
CCCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)s1	9288469	AQIRVOWJEOHESR-UHFFFAOYSA-N	520.464	3.049	0	40	KGAB	
Cc1cc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2cc1C	19940826	LDOVJNWIMILZOF-ZEQKJWHPSA-N	517.609	3.361	0	40	KGAB	
C[C@@H]1C[C@@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)C1	20051019	FJJZUMNXQCCKIS-RTBURBONSA-N	514.530	3.475	0	40	KGAB	
COc1ccc(CN2CCN([C@@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)cc1	22870176	WLHXMVIKUBCRSX-NAKRPHOHSA-N	543.672	3.226	0	40	KGAB	
CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1C(=O)N1CCOCC1	26117545	XCDCRKAMWDMUQM-UHFFFAOYSA-N	515.613	3.205	0	40	KGAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1	38145764	CVEAOLFKGKOBBS-HSZRJFAPSA-N	531.594	3.243	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C\c3ccc(N4CCN(C)CC4)o3)c2=O)=N1	97958630	GTZRNRGODSMGES-YPKVGQCMSA-N	545.690	3.280	0	40	KGAB	
O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCCCN1CCCCC1	100086375	NKRQMSMVDLQAOY-UHFFFAOYSA-N	541.455	3.479	0	40	KGAB	
COC(=O)c1sc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3Cl)C2=O)c(C(=O)OC)c1C	101479564	RPDKHZYENPXTGZ-NRFANRHFSA-N	528.370	3.342	0	40	KGAB	
CC(C)[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@@H]12	101496621	HANAGORMTIXFTG-HTWFIQDWSA-N	520.545	3.075	0	40	KGAB	
O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	103073835	YCDOPPNXDWLLGX-UHFFFAOYSA-N	531.414	3.355	0	40	KGAB	
O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	103090513	LUAFLINNTCGFOQ-UHFFFAOYSA-N	594.716	3.009	0	40	KGAB	
CCOC(=O)Cn1cc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	103788132	QGHTWSFCISQXQA-ZUCAMLDZSA-N	619.696	3.342	0	40	KGAB	
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1	113516590	AXMLJPKOLPVLLV-UHFFFAOYSA-N	534.635	3.495	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)CC1	215978725	PFUYDNFRXPXUES-UHFFFAOYSA-N	536.492	3.348	0	40	KGAB	
CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	222656624	RORJVZXIYPDBOV-SANMLTNESA-N	537.638	3.110	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222899360	ZKNKKZSKLWJUAT-IBGZPJMESA-N	549.665	3.475	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224044375	YSFJLGLFSFAJBB-KRWDZBQOSA-N	527.062	3.424	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)s1	224125553	DXINYNMBCDKURA-CQSZACIVSA-N	522.630	3.389	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCCC2)c1	224719891	YZCXRSVDBFOXNQ-QFIPXVFZSA-N	514.692	3.474	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225368349	LYHOWPBEORVUOF-DEOSSOPVSA-N	543.686	3.480	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225452923	FCAXPMOBUZEUJD-FCHUYYIVSA-N	545.702	3.379	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2)c1	226060848	UGXVCKRDTDLQER-UHFFFAOYSA-N	601.747	3.038	0	40	KGAB	
COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)CC2=O)cc1	408639742	YLOMOVDOOVLFQR-OAQYLSRUSA-N	501.491	3.471	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409050487	WLMIUSHGAMLHBQ-FWEPQSEOSA-N	794.617	3.304	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C3\C(=O)Nc4ccc(Br)cc43)c2=O)=N1	409117737	OWISNYICLJJXCP-LAGVDGIJSA-N	596.459	3.392	0	40	KGAB	
O=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2NCc2ccccc2)c1	575426284	QKHKICGHHGHLAW-DHIUTWEWSA-N	549.070	3.185	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)c(C)c3)C2)cc1OCCn1cc(C)cn1	585281152	FKZYUOBFSNRMMR-PMERELPUSA-N	536.673	3.370	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	680873	XTHQRZBCJQNVMF-YMSBRDKKSA-N	508.596	3.300	0	40	KGAB	
O=C1OCC[C@@H]1Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1cccc(Cl)c1	2621761	AFXVAMRNDIJUSC-IBGZPJMESA-N	521.020	3.016	0	40	KGAB	
CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1	3348052	ZDJDXNBDSKRKJQ-UHFFFAOYSA-N	520.007	3.435	0	40	KGAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)NCCc1ccccc1	10041437	PXYKYQSHHPEMFQ-ACCUITESSA-N	509.632	3.096	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cc(C)ccc1C	11758014	MSFKTIBPEZGYEX-UHFFFAOYSA-N	527.006	3.244	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(C)cc2)c(OC)c1	12477175	JGXRHXAGYLLBRP-OAQYLSRUSA-N	525.631	3.453	0	40	KGAB	
C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1	12635362	XUZGHXHZJWXCHC-XMSQKQJNSA-N	513.616	3.389	0	40	KGAB	
O=C(CN(Cc1cccs1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)Nc1ccccc1	13496927	VRPQJCLTUJXTBS-UHFFFAOYSA-N	505.643	3.018	0	40	KGAB	
COc1cc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2cc1OC	19360913	RAKMEVTWDRVWRD-XMMPIXPASA-N	509.655	3.327	0	40	KGAB	
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1	22939150	MGXNUVQLUMCFLT-KRWDZBQOSA-N	508.575	3.227	0	40	KGAB	
O=C(COC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)N[C@H]1CCCc2ccccc21	25425000	UIUXTVSPWHFECC-QFIPXVFZSA-N	516.616	3.034	0	40	KGAB	
C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1	32670246	OENMYQFODNMISZ-VMNRDUPSSA-N	501.045	3.378	0	40	KGAB	
COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c1	38145781	PFLVVEJGYCXRAT-SVEHJYQDSA-N	556.623	3.468	0	40	KGAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c(=O)[nH]c1=O	38152775	ATFOHRTZYPPJOM-UHFFFAOYSA-N	541.674	3.355	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O	59923484	QYEAORXVFCXXRN-MRXNPFEDSA-N	530.068	3.235	0	40	KGAB	
COc1ccc(-c2nnc(SCC(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)n2C[C@H]2CCCO2)cc1	97979772	NOMQHRQYKDKGAA-NBOCOGBRSA-N	580.692	3.473	0	40	KGAB	
Cc1cc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccc(C(C)(C)C)cc5)c4n3)CC2)ccc1-n1cnnn1	100446038	VTARIDQFUITDDQ-UHFFFAOYSA-N	588.698	3.125	0	40	KGAB	
CCOC(=O)C1=C(COC(=O)CSc2nnc(-c3cccs3)n2CC)NC(=O)N[C@H]1c1ccc(C)o1	102818493	MAVJQXMCDDIURA-IBGZPJMESA-N	531.616	3.435	0	40	KGAB	
CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)cc2)CC1	103028400	VEVRKNKWGWDNHJ-UHFFFAOYSA-N	568.721	3.405	0	40	KGAB	
O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2NN(c3ccccc3)C[C@@H]2c2ccccc2)C(=O)N1c1ccc(Cl)cc1	109014328	DLMIEZNIBYLAAZ-JRFVFWCSSA-N	515.961	3.143	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223164739	VCUVTNPUNKFKCH-JOCHJYFZSA-N	531.675	3.336	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223857246	XYLSDEIEIDSJRL-AWEZNQCLSA-N	504.411	3.452	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223961285	ICYWXZVZUFOIOA-HSZRJFAPSA-N	549.690	3.202	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1	224219657	WIETZBWSAMNGIO-UHFFFAOYSA-N	538.047	3.200	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224339755	SQZWQDQMIJFLHY-NRFANRHFSA-N	513.035	3.035	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225565779	OWUGAEPEFNSLCO-KRWDZBQOSA-N	508.040	3.251	0	40	KGAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225737734	VVTOZLGTASEHFL-RUZDIDTESA-N	533.650	3.243	0	40	KGAB	
Fc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3CCN(c4ccccc4)CC3)n2)cc1	225947807	ZUHVQEHYDGCBEJ-UHFFFAOYSA-N	507.639	3.266	0	40	KGAB	
C[S@](=O)(=S)OCCC(=O)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21	231165828	JLANDIIUCOYENI-PGUFJCEWSA-N	513.549	3.302	0	40	KGAB	
Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CC(=O)O)Cc1ccccc1OC(C)C	257335921	YMLONRVXXHZXFQ-UHFFFAOYSA-N	527.622	3.356	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260921297	TYGKPQNRDLUKBO-HXUWFJFHSA-N	519.664	3.049	0	40	KGAB	
COc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260938751	ZDPJOPDUTILJAX-OAQYLSRUSA-N	503.665	3.431	0	40	KGAB	
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)cc1OC	409029920	DBXKIEWIXBUWME-FWEPQSEOSA-N	703.166	3.353	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409087841	KIJZANNPNJNCLN-XSZPGNIMSA-N	521.639	3.129	0	40	KGAB	
COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1	409193075	HSXOKQCTVBPIRR-OVCLIPMQSA-N	508.268	3.100	0	40	KGAB	
CC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CN2CCCCCC2=O)CC(=O)N1	643556231	HAQUQEXHPGCOAC-OAQYLSRUSA-N	535.085	3.005	0	40	KGAB	
CCN(C(=O)CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)c1cccc(C)c1	2037879734	NALPOZIZCSVNBN-PMERELPUSA-N	518.658	3.315	0	40	KGAB	
COCC(=O)N1CCN(Cc2cccc(OCCCN3CCCCC3)c2)C[C@@](O)(COc2ccc(C)cc2)C1	2037940802	ATHAOROLDYQBCC-HKBQPEDESA-N	539.717	3.351	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1	1467004	CPGBDWWYLHKYML-YMSBRDKKSA-N	538.647	3.454	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	8399855	FNURAVWZLJEEFB-LTHLYLQDSA-N	598.681	3.009	0	40	KGAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)n2-c2ccccc2)cc1	9369071	XQMGVXVRANRRHY-UHFFFAOYSA-N	509.617	3.026	0	40	KGAB	
Cc1ccccc1Nc1nc(N)nc(CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)n1	12696341	VVNFOBRTXIXPPJ-UHFFFAOYSA-N	508.435	3.319	0	40	KGAB	
CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2	13136897	BZWWDMZKTIVDMB-LZGZYFLISA-N	515.097	3.368	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)N3CCC(C(N)=O)CC3)cc2)cc1	19938095	JOMMUQPTVFYJOS-UHFFFAOYSA-N	521.639	3.493	0	40	KGAB	
CCOC(=O)c1ccc(CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)o1	27914638	QOTWJVUVYXIMHG-UHFFFAOYSA-N	513.572	3.441	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1	59852944	DKNVGPARZXOFJN-RUZDIDTESA-N	557.650	3.075	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	60060773	RNTHPONVHVHUQV-UHFFFAOYSA-N	600.557	3.423	0	40	KGAB	
CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1	98005921	CHBMKYGRIHYFPC-AREMUKBSSA-N	581.739	3.402	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1	136565151	SHCLQYDJEBZSTH-PWWKTKHKSA-N	528.609	3.404	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1OC	216003631	NDSSGAWHPSBUHS-UHFFFAOYSA-N	558.632	3.067	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	222404246	DWFUXKNTZRFWID-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
C[C@H](C(=O)NCc1cccnc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222784539	UPNXTYOWHDPQSH-HXUWFJFHSA-N	529.062	3.230	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	222805720	DEQZHGRQNSEJIM-LJQANCHMSA-N	513.591	3.193	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223129776	SZFZJBZMDZXERX-ROUUACIJSA-N	503.596	3.082	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223260778	FQFHNQCMQIUPJE-QFIPXVFZSA-N	520.671	3.469	0	40	KGAB	
Cc1ccc2c(c1)O[C@@H](C(=O)NCc1cccc(CN3CCOCC3)c1)CN2S(=O)(=O)c1ccccc1	224740302	GAAHYFLZAKIXAP-HHHXNRCGSA-N	521.639	3.100	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225138620	SNCAOCGDZOETJY-KRWDZBQOSA-N	518.035	3.351	0	40	KGAB	
Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)cc1	408654060	JIKIFFRFIURCJP-QGZVFWFLSA-N	502.365	3.050	0	40	KGAB	
CC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408684600	PFRAVVNZWKBUMJ-SALAOISXSA-N	508.530	3.263	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408827718	LXSLIEXEKXAGNZ-QYAMMSNYSA-N	571.051	3.321	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c2=O)=N1	409167101	HKLPUDYNQLHHKB-SVXDAGRPSA-N	649.766	3.223	0	40	KGAB	
Nc1nccnc1C(=O)N1CCCCC2(COc3cccnc3)CCN(CC2)C(=O)c2ccccc2OCC1	643580771	QODLKQZYDXXSMD-UHFFFAOYSA-N	530.629	3.460	0	40	KGAB	
COC(=O)OCOc1c2n(ccc1=O)N([C]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O	1560403841	RDYXKIPXJPFZMQ-OAQYLSRUSA-N	570.550	3.230	0	40	KGAB	
CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@]1(C)CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@H]2C[C@H](O)[C@@H]2C(C)(C)[C@H](O)CC[C@]21C	2060999605	QLPKLNOLHUEWSE-YSFWLROWSA-N	638.883	3.296	0	40	KGAB	
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)c1C	3228012	VACTWDFRUNAVQT-UHFFFAOYSA-N	504.590	3.129	0	40	KGAB	
CC(=O)c1cccc(S(=O)(=O)N2CCC[C@@H](c3nc(O)c4nnn(Cc5ccccc5Cl)c4n3)C2)c1	6161920	DMEQHXQDFHTVLC-GOSISDBHSA-N	527.006	3.400	0	40	KGAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(c2ccc(O)cc2)CC1	20080651	TXWDWDGXKMQANB-VWLOTQADSA-N	533.633	3.294	0	40	KGAB	
COC(=O)c1cc(NC(=O)c2cc(SNC3C(=O)CCC3=O)c3ccccc3c2O)cc(C(=O)OC)c1	59662774	UHLQOOXOHJBLSN-UHFFFAOYSA-N	522.535	3.268	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCCNC(=O)OC(C)(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	108447703	VAABOEZIIMOVEQ-JTSKRJEESA-N	598.697	3.304	0	40	KGAB	biogenic
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1	150447466	CVJYXRHLSIDPFM-MOHJPFBDSA-N	633.687	3.021	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	222522795	FALXIQOICPATPM-JOCHJYFZSA-N	510.056	3.447	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	222829167	DOMTYMDGKUPHSI-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O	222916495	APASUVJQNQWUQL-QFIPXVFZSA-N	503.665	3.226	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222944800	PKJRDWCCRXXNML-DEOSSOPVSA-N	539.654	3.453	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223000938	ODAOHFMCZXSZJB-SFHVURJKSA-N	524.481	3.385	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223052639	WZHXLBXEIURHPC-QGZVFWFLSA-N	540.480	3.086	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223073574	HWCHDHOZBJBSAT-IRXDYDNUSA-N	506.024	3.207	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223499712	HTOUMCQXDIFGNK-FQEVSTJZSA-N	547.674	3.304	0	40	KGAB	
CN(c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(=O)(=O)c1ccccc1	224292808	JPMDFTUKTUJLHR-UHFFFAOYSA-N	543.667	3.105	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)Oc3ccc(Cl)cc32)cc1	224325743	FGUMSKJHIBQJAF-MHZLTWQESA-N	636.148	3.285	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225219639	DIHQUHNPTNQWKL-LJQANCHMSA-N	553.523	3.396	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	225492073	KAYWSDCMZVNDEZ-SFHVURJKSA-N	524.481	3.467	0	40	KGAB	
CCCCCn1c(COc2cccc(C)c2)nnc1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	248253454	JWCGRMXRLGISSZ-OFGRGEMESA-N	620.725	3.104	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261029380	JDEBLTNTOMTRMM-ROUUACIJSA-N	582.517	3.318	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1	408703273	QNAAFCUBYBZOTM-UHFFFAOYSA-N	559.666	3.386	0	40	KGAB	
Cc1cc(C)cc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1	835597	APRCMWVAYSJLAU-XMMPIXPASA-N	513.641	3.006	0	40	KGAB	
Cc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cc1	933743	WWVJHSSQNGYCCT-OAQYLSRUSA-N	504.630	3.436	0	40	KGAB	
COc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1	3264780	MPBKKGRNPYVEKY-NYYWCZLTSA-N	544.680	3.366	0	40	KGAB	
Cc1cccc(C)c1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	9944289	FAAJWGZWOBJUKU-QHCPKHFHSA-N	513.641	3.006	0	40	KGAB	
CCN(C(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1	12542589	HIEKTMDTOVDHKB-SFHVURJKSA-N	504.609	3.113	0	40	KGAB	
Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1	12654335	ZMIBVGSWYISPDT-UHFFFAOYSA-N	514.522	3.196	0	40	KGAB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)C1	13147843	HUKHCSSTQLTGLU-KDURUIRLSA-N	505.662	3.390	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1C)c1ccc2c(c1)OCCO2	14396579	FUKROHXNEPDEIJ-UHFFFAOYSA-N	516.357	3.166	0	40	KGAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	20110579	UJKOBOBBSZSCHX-OAHLLOKOSA-N	509.009	3.329	0	40	KGAB	
CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1C(=O)N1CCCC1	26115410	BEPNOKWRCUMNTH-KRWDZBQOSA-N	503.646	3.354	0	40	KGAB	
O=C(NC[C@@H](c1cccs1)N1CCOCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	38152369	XDVOTIHQLQQIPJ-FQEVSTJZSA-N	531.622	3.357	0	40	KGAB	
CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C[C@@H]3CCCO3)cc2c1	57607081	MZTZDAUCMNCIEF-QFIPXVFZSA-N	502.575	3.187	0	40	KGAB	
COCCN(C(=O)Cc1csc(-c2cccc(Cl)c2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	72137748	WSSQBZJXPWYRMA-UHFFFAOYSA-N	526.018	3.166	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	100202531	WQKPAQPFBXYPIG-NPNCKBELSA-N	587.448	3.307	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)n1	102633907	FJZHBKFQIOUUJR-UHFFFAOYSA-N	563.640	3.049	0	40	KGAB	
CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	103014685	JOLCGZYWDNJELG-UHFFFAOYSA-N	549.093	3.370	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	222579903	WIVCKGGYGVEINT-VWLOTQADSA-N	511.619	3.141	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223858573	HSWVBCRIHCYJPH-MRXNPFEDSA-N	528.444	3.298	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224040326	QBACBPFVQBVGRI-QGZVFWFLSA-N	527.062	3.424	0	40	KGAB	
C[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224578821	UNTQQJYKJLAGKC-INIZCTEOSA-N	500.448	3.297	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225375074	LUXAYCLWOYNHIK-QZTJIDSGSA-N	510.056	3.301	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225400812	YWCLVJRKOFOLCX-JOCHJYFZSA-N	519.664	3.194	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225493608	FCUXXLJLLWVIKM-INIZCTEOSA-N	528.444	3.298	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(OC)c1	260873449	GCAAKDUFLOVKHK-GOSISDBHSA-N	540.082	3.313	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260880136	HVJZAWYSAAARGA-MSOLQXFVSA-N	510.056	3.447	0	40	KGAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1ccc(Br)cc1	408660062	UNCHQVXUPQIUAE-LLVKDONJSA-N	529.174	3.431	0	40	KGAB	
COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)Nc5ccc(Cl)cc54)c(=O)n32)c1	409120365	VGYCICANNBHXNL-MRJHHRETSA-N	523.998	3.171	0	40	KGAB	
NC(=O)C1CCN(C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Br)cc2)CC1	409204219	CUDZLHNUITUISX-UHFFFAOYSA-N	528.856	3.017	0	40	KGAB	
COc1ccc(-n2nc(C(=O)N3CCN(c4ncccn4)CCCN(C(C)=O)c4ccccc4C3)nc2C)cc1	643555280	YHALPLFPGLAMTH-UHFFFAOYSA-N	540.628	3.280	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1)OCCO3	919517	DNVVFVFZLHBTHJ-UHFFFAOYSA-N	506.536	3.419	0	40	KGAB	
C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	6144132	RVEWARDAQVNBOF-ZDUSSCGKSA-N	526.556	3.175	0	40	KGAB	
CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2ccccc21	9807359	IDZCJQXHQWIEHN-LOPSRCOCSA-N	503.646	3.278	0	40	KGAB	
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)c1	12473268	PIIUPFXPUJKINC-GCJKJVERSA-N	525.606	3.263	0	40	KGAB	
O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1	12540619	OQINKRFFRRNAQF-RUZDIDTESA-N	525.652	3.225	0	40	KGAB	
Cc1c(NC(=O)COC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C	12589610	DYCGRGMFEWBZGD-UHFFFAOYSA-N	514.538	3.188	0	40	KGAB	
CC[C@@H](C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1OC)[C@@H]1CCS(=O)(=O)C1	16044435	IQJAOPZETUAGDY-QZTJIDSGSA-N	515.657	3.301	0	40	KGAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	19826177	IRCOODGSVLVMGF-RDGATRHJSA-N	503.582	3.053	0	40	KGAB	
Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)cc12	19940903	PSFUAPCAKFHRSN-NVQXNPDNSA-N	517.609	3.361	0	40	KGAB	
CCOC(=O)C1CCN([C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	57589722	DIYROPDIQVIMGA-DEOSSOPVSA-N	504.566	3.375	0	40	KGAB	
COc1cccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(-n3cnnn3)c(OC)c2)c1	100353765	JUDYGXKKIFLRBY-HHHXNRCGSA-N	569.626	3.113	0	40	KGAB	
COCCNC(=O)c1ccc(Cn2c(SCC(=O)NCc3ccc(F)cc3)nc3ccccc3c2=O)cc1	102611362	PVXBEGLYTIZGAE-UHFFFAOYSA-N	534.613	3.369	0	40	KGAB	
Cc1cc(C)cc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)c1	108885924	SPSRFAKFCPXEQW-UHFFFAOYSA-N	543.667	3.158	0	40	KGAB	
Cc1c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)ccc2Cl)c(=O)n(-c2ccccc2)n1C	150453634	CXUNSSAOOPNBHC-UHFFFAOYSA-N	664.137	3.351	0	40	KGAB	
Cc1[nH]c(C)c([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1I	223170782	MUMDWSXEUNECML-VQTJNVASSA-N	525.460	3.326	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223711173	JNVBOFHDFUEUIJ-QFIPXVFZSA-N	513.660	3.376	0	40	KGAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224071532	FIGXJEBIPMDSRT-MRXNPFEDSA-N	500.448	3.355	0	40	KGAB	
COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1	224629109	NOTXJKBZVCBTJW-RUZDIDTESA-N	563.676	3.395	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224966614	KGZJAWCUMBLSFP-IBGZPJMESA-N	519.639	3.467	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260710355	CIVNAGYAZPSJGU-GOSISDBHSA-N	510.056	3.099	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)Cc1ccc(Cl)cc1	260740201	MBSSZXKGYPFBAV-RUZDIDTESA-N	542.057	3.255	0	40	KGAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2O1	260743275	OMWDQLISFJCOSX-LVXARBLLSA-N	537.613	3.337	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	261042917	YZEFXBYAAIUMIH-YKSBVNFPSA-N	503.665	3.492	0	40	KGAB	
COc1cccc2cc(C(=O)Nc3cccc(C)c3)n(NC(=O)C(=O)NCc3ccc4c(c3)OCO4)c12	408609907	SMFGZRFXGSPNMX-UHFFFAOYSA-N	500.511	3.326	0	40	KGAB	
COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccccc1	409258252	SFDZAOSTVVHZQA-UHFFFAOYSA-N	529.640	3.314	0	40	KGAB	
CO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)/C=C/c2cccc(Br)c2)CCCCOC[C@@H](O)[C@H]1O	643551320	AEAQSXKKDZLYLG-MYGDPGPXSA-N	569.537	3.101	0	40	KGAB	
CNC(=O)C12CCCCN(C(=O)c3ccc4nc[nH]c4c3)CCOc3ccccc3C(=O)N(CC1)CC2	643574412	WAIWTOMKALATFV-UHFFFAOYSA-N	503.603	3.236	0	40	KGAB	
O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)NCc1cn(C[C@@H]2CC(=O)N(Cc3ccccc3)C2)nn1	1889302874	BMKLBPIRYLMZQB-RDGATRHJSA-N	522.609	3.163	0	40	KGAB	
CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C	1903858775	RAQNTCRNSXYLAH-FBUIALTKSA-N	638.883	3.296	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	1409483	OGYQDWICIWOFMB-CBYYHRJHSA-N	547.633	3.316	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	6601706	NBFBNBWKMCNAQI-NFBKMPQASA-N	555.632	3.041	0	40	KGAB	
COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	13564618	MXDQCKPRIBYNTP-UHFFFAOYSA-N	518.545	3.431	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)c1	19856538	ZNRFARAALZRHFO-UHFFFAOYSA-N	512.540	3.102	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c(OC)c1	38145790	OUYNCBCZMYOCIR-HLADLETHSA-N	586.649	3.477	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1Cl	59837979	ZKGAUVQPGYNEPC-UHFFFAOYSA-N	580.128	3.149	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C/c2ccc(OC(F)F)cc2)C1=O)c1cccc(N2C(=O)CCC2=O)c1	97986007	ORBWAZAYPWYWAB-LDADJPATSA-N	515.494	3.408	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	100091556	CJUAXLNRLJLGGH-XMMPIXPASA-N	526.567	3.227	0	40	KGAB	
COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccc(C)c3c2N(C(=O)C3=O)C1(C)C	100116887	FQCJEABAEXDYJC-UHFFFAOYSA-N	617.679	3.108	0	40	KGAB	
COc1ccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(Cl)cc5)sc4n3)CC2)cc1OC	102649367	PDNVXUAPNWEMLW-UHFFFAOYSA-N	526.018	3.447	0	40	KGAB	
CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCCc3ccccc3)C(=O)N12)C(=O)NCCCOC	102740317	OXNZILJLZAQGJG-DNQXCXABSA-N	549.697	3.449	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	105501175	FJLWVYXBMYHNPD-GSOQPGDSSA-N	585.432	3.215	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223115783	GQTAWLNAVKUGJQ-AREMUKBSSA-N	558.100	3.496	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223236681	MKBWKPLOKQQRIZ-YTTGMZPUSA-N	636.815	3.015	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223612551	NAQOSFKGGSOEQP-QFIPXVFZSA-N	525.618	3.462	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224306926	WCOWSECOXQJEPK-UHFFFAOYSA-N	549.715	3.009	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(Cl)c1	224404490	HZRWRXIFDAWRRT-UHFFFAOYSA-N	558.122	3.256	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224420151	MKDIDEQCANNITL-LJQANCHMSA-N	544.457	3.432	0	40	KGAB	
CC(C)c1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1	224435536	IUPJYBYPKURNNA-UHFFFAOYSA-N	601.747	3.221	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224580046	ZBJVJJVDZQTXBT-XMMPIXPASA-N	561.701	3.345	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225484016	PJCLCHHXHFIAIK-SFHVURJKSA-N	510.056	3.365	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225672366	YPGRQAYMAKGJSF-SFHVURJKSA-N	510.056	3.365	0	40	KGAB	
C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13	253534173	BTPYUWOBZFGKAI-GFXAISDOSA-N	620.824	3.121	0	40	KGAB	biogenic,in-vitro
COc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260801882	QPSYNJLOJREBIU-LJQANCHMSA-N	547.674	3.302	0	40	KGAB	
CCOc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1NC(=O)c1ccc(Cl)cc1	408559716	XTOGYXPTZKUILU-UHFFFAOYSA-N	509.993	3.439	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)OC(C)C	408600289	BCYVGZXLJNUFLF-NKVSQWTQSA-N	528.539	3.429	0	40	KGAB	
O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1)NCCCN1CCOCC1	408622582	PGMMOANJAFSZAC-UHFFFAOYSA-N	544.899	3.132	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	408769814	PFFWJXNHDDFSPQ-VVOOWDFBSA-N	648.475	3.345	0	40	KGAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n21	408956339	REYKZYZTUVLMLR-OBVMJLIASA-N	602.507	3.388	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Cl)c1OCC(=O)O	409037403	CFIXFVPVABPWSG-BXDIUNCMSA-N	557.024	3.314	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	630847	OTBAFOGMTSLWRX-RZXXJPOTSA-N	502.951	3.218	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1	708763	UPHOQMBMPCKAGK-RZXXJPOTSA-N	559.438	3.284	0	40	KGAB	
CS(=O)(=O)CC[C@H](C(=O)Oc1ccc(-c2cnc3ccccc3n2)cc1)N1C(=O)c2ccccc2C1=O	2256014	LRQWAKDLKXJYJZ-XMMPIXPASA-N	515.547	3.302	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6631724	ZKQJMQTYDOKTOA-QFIPXVFZSA-N	524.597	3.363	0	40	KGAB	
COc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cc(=O)n5c(C)cccc5n3)c2=O)CCC4)c(OC)c1	8593351	YHUNSAJYTKPPBW-UHFFFAOYSA-N	516.579	3.084	0	40	KGAB	
COc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccccc3OC)c(=O)c3ccccc32)cc1Cl	8593786	MVTJCTJHHHUYQB-UHFFFAOYSA-N	550.999	3.179	0	40	KGAB	
COc1cc(C(=O)N2CCC(NC(=O)[C@H](Cc3ccc(C(C)C)cc3)NC(C)=O)CC2)cc(OC)c1OC	8680711	WOJAEOMFDWCJNW-DEOSSOPVSA-N	525.646	3.304	0	40	KGAB	
COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1	8692427	MOTQCGSEDIZAMD-HHHXNRCGSA-N	581.622	3.390	0	40	KGAB	
COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(=O)(=O)c1ccccc1	16228457	DQOQPQCBRDVRHJ-UHFFFAOYSA-N	509.584	3.002	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)N3CCN(C(=O)c4ccco4)CC3)cc2c1	20080417	ZCZSGTUPCRWMKI-QHCPKHFHSA-N	519.606	3.199	0	40	KGAB	
CCN(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccc(Br)cc1	39986030	OXMGBXDBJZIPQP-RMKNXTFCSA-N	506.466	3.317	0	40	KGAB	
CS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)o2)c1	60263572	CRDMTKARFIOOQT-UHFFFAOYSA-N	538.607	3.139	0	40	KGAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)c1	102778633	FAZITQTYFKICRZ-VWLOTQADSA-N	566.611	3.080	0	40	KGAB	
CCOC(=O)c1sc2nc(CSCC(=O)OCC(=O)Nc3ccc(OC(F)F)cc3)[nH]c(=O)c2c1C	103124206	RMNYGKSCFMAYBM-UHFFFAOYSA-N	541.554	3.486	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCCO5)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170621380	BLRBRAOBLXHYAY-VCTAFOTISA-N	640.594	3.083	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223262183	BZGZXNQHJSDUQK-SFHVURJKSA-N	516.447	3.321	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223339239	VHCPUYWFDYETDZ-IBGZPJMESA-N	506.024	3.207	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223767211	AFGCKRHGYDJILC-UODIDJSMSA-N	517.626	3.113	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224083407	OHZMCPWMGCDYGQ-IBGZPJMESA-N	549.665	3.475	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224689993	DFSRRVBPPNRIIH-INIZCTEOSA-N	511.566	3.346	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225232660	VQKBMBUBMXHAHY-RBUKOAKNSA-N	535.638	3.085	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225272861	VAFREMXGZOHCNZ-JOCHJYFZSA-N	535.638	3.087	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1	225546451	XWUPYAQYZRJPSW-KRWDZBQOSA-N	514.069	3.410	0	40	KGAB	
CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)c4ccccc4C)s3)n2)cc1	225693546	CJXTUHMQNVDGCQ-UHFFFAOYSA-N	514.589	3.368	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260825599	ZMSCBZZZEXICRT-HXUWFJFHSA-N	515.676	3.500	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2cc(C)cc(C)c2)cc1OC	260905843	SWQPCKNNGFTOAQ-NRFANRHFSA-N	526.611	3.472	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260978376	NQXJERZSYXWOGE-MSOLQXFVSA-N	538.066	3.209	0	40	KGAB	
Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)cc1	408654059	JIKIFFRFIURCJP-KRWDZBQOSA-N	502.365	3.050	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc2c(c1)OCCO2	408703731	XUMHSENQVKAYOZ-UHFFFAOYSA-N	549.602	3.193	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408800808	REBOQUCFBQXOHD-IBYCJETLSA-N	568.623	3.278	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408906813	KSAZCZDZDLFZJZ-QFVBLGFASA-N	508.596	3.214	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409047296	TYWUFPSJCDFTNW-FSFYKJEYSA-N	610.685	3.156	0	40	KGAB	
CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@]12C	2060999618	RAQNTCRNSXYLAH-ZBIXKQKRSA-N	638.883	3.296	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)o1	888603	WKASRFZEONSXFD-AJTFRIOCSA-N	576.585	3.175	0	40	KGAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3I)cc2)nc(OC)n1	1838567	YZRQZTKLZOBQOM-UHFFFAOYSA-N	599.432	3.026	0	40	KGAB	
O=C(CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCCc3ccccc3)C(=O)N12)NCc1ccccc1	2968692	SHFGDQLIEFEJGR-DEOSSOPVSA-N	525.634	3.444	0	40	KGAB	
O=C(NCCO)c1cc[n+]2c(C(=O)Nc3ccc(OC(F)F)cc3)c(S)n(Cc3cccs3)c2c1	3342718	JLTAGXBFYRIGNH-UHFFFAOYSA-O	519.575	3.201	0	40	KGAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4sc5c(c4c(=O)n3C)CCCC5)cc2)nc(OC)n1	6142963	SVGBDBUVGJINGL-UHFFFAOYSA-N	602.720	3.213	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O	13064305	KKHBENUHALCUDG-XMMPIXPASA-N	504.591	3.282	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCc2ccc(OC)c(OC)c2)cc1	22271269	DLTCYEVGOAETNY-XMMPIXPASA-N	512.628	3.351	0	40	KGAB	
CN1CCN(c2nc3ccc(NC(=O)[C@@H]4CCCN(S(=O)(=O)c5cccs5)C4)cc3s2)CC1	38511483	HPZYDGLUMMRNNI-MRXNPFEDSA-N	505.691	3.149	0	40	KGAB	
O=C(CSc1nc2cc3c(cc2c(=O)n1CCC(=O)N1CCN(c2ccccc2)CC1)OCO3)NCCc1ccccc1	102755483	VQXWASDSLMWALC-UHFFFAOYSA-N	599.713	3.315	0	40	KGAB	
COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(=O)(=O)c1ccc(C)cc1	215992156	XRTCWAGVBCMYKU-UHFFFAOYSA-N	567.649	3.428	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222475435	IJTJVICPCIBLAO-YADARESESA-N	536.670	3.169	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	222591315	LHXLJCJSXJHSCW-LJQANCHMSA-N	513.591	3.193	0	40	KGAB	
COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccccc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1OC	222706988	LXZZIBLZBNVFCY-HSZRJFAPSA-N	567.708	3.242	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223602390	ZBGNWKGJAXRDME-QFIPXVFZSA-N	507.628	3.322	0	40	KGAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224073746	PLYZBXFEBZKBNY-NRFANRHFSA-N	569.655	3.388	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224510158	DYJJPROQWNTOBQ-IBGZPJMESA-N	526.442	3.472	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)cc1	224697970	UQOOJKSNMARFBW-SFHVURJKSA-N	524.481	3.320	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225412605	RZERADUDPQQJSS-QZTJIDSGSA-N	510.056	3.301	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225537643	QLSCSWUTDMTZPR-MHZLTWQESA-N	535.666	3.350	0	40	KGAB	
Cc1nc(NS(C)(=O)=O)sc1C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2	225876097	FQIOJVGKYXNBAV-UHFFFAOYSA-N	527.049	3.480	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	260994735	QPKZUQDCABHEOU-LJQANCHMSA-N	519.664	3.110	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	261011297	UKNNPVGUWUDJOA-FPOVZHCZSA-N	503.665	3.410	0	40	KGAB	
Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1	408674874	DNWUTXGVANJJDF-UHFFFAOYSA-N	509.993	3.114	0	40	KGAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)cc1	408693082	FZJDCGSCWKVUHI-UHFFFAOYSA-N	575.665	3.086	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	408872929	LLCYWMOUPKSDAI-JCAJYURWSA-N	527.986	3.180	0	40	KGAB	
CC(C)CC(=O)N1CCCN(C)CCN(C(=O)CCN2CCN(c3ccccn3)CC2)Cc2ccccc21	643554334	GSDHFXUTQFCDKY-UHFFFAOYSA-N	520.722	3.337	0	40	KGAB	
CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)C3CN(C(=O)C(C)C)C3)Cc3ccccc31)N2Cc1ccncc1	643567368	DKBGSOXNSHLGSI-SXOMAYOGSA-N	517.674	3.314	0	40	KGAB	
COc1cc2cc(CN(CCCN3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1OC	895530	HRSUYBNBPXEPHZ-UHFFFAOYSA-N	510.660	3.144	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](CC)c3nnnn3Cc3ccc(OC)cc3)cc2c1	13496029	AXMGIHDQQGMGQK-VWLOTQADSA-N	506.607	3.306	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(N)=O)cc2)cc1Cl	22269700	CARREDFZNILYPD-OAQYLSRUSA-N	501.992	3.366	0	40	KGAB	
COc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)c3nnnn3c2c1	22930107	PHGGDQBHKRSJIF-SANMLTNESA-N	524.633	3.295	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	60060892	UWHCZEMKDXRSSZ-QFIPXVFZSA-N	549.715	3.093	0	40	KGAB	
O=S(=O)(c1ccc(OC[C@@H](O)CN2CCCC2)c(Cl)c1)c1ccc(OC[C@@H](O)CN2CCCC2)c(Cl)c1	102629582	OBMPSPOYMXVKIW-PMACEKPBSA-N	573.539	3.497	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4nc3NS(=O)(=O)c3ccc(F)cc3)CC2)cc1	103006604	GPDKHVFUSNZLJI-UHFFFAOYSA-N	557.629	3.089	0	40	KGAB	
C[C@H](C(=O)NCc1ccco1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222779231	GXHXQWWTXVJMNF-HXUWFJFHSA-N	576.071	3.066	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222816984	HYTWGFJAKGFYMP-MRXNPFEDSA-N	506.024	3.207	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223035889	DGTRJKPWULRQKZ-KRWDZBQOSA-N	510.056	3.447	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224302097	BNJKJONGSUHINR-HXUWFJFHSA-N	513.035	3.035	0	40	KGAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224310736	TWURIIOGDZZZDU-XMMPIXPASA-N	537.613	3.137	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	224716663	GNTBFBPWHGVHLD-KRWDZBQOSA-N	570.506	3.174	0	40	KGAB	
Cc1cc(N2CCC(O)(CN(C)C(=O)c3ccc(OCCN4CCCC4=O)cc3)CC2)c2cnccc2n1	257248711	JEVUERLTZYAPBH-UHFFFAOYSA-N	517.630	3.043	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260747431	AGKINGKVSKFASG-LJQANCHMSA-N	549.665	3.475	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C	260771627	WQXPALFDIGYEPS-GOSISDBHSA-N	524.481	3.465	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1NC(=O)c1ccccc1F	408559746	YKBPFMKDZHHUSZ-UHFFFAOYSA-N	527.574	3.322	0	40	KGAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1	408656658	NTSAOOMACXRTJT-CYBMUJFWSA-N	508.756	3.086	0	40	KGAB	
O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	408714055	HKXINHXNKYNAID-RLWLMLJZSA-N	535.622	3.332	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408773623	VXNNWUZIOWMHBK-ZRELAVNMSA-N	636.439	3.476	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	408986360	PDCTUNKWAXHLLF-PQRZRTSLSA-N	588.638	3.432	0	40	KGAB	
O=C(CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCC3)c3ccc(Br)cc23)C1=O)N1CCOCC1	409133893	NTDOJOMVVNAMFU-MTJSOVHGSA-N	575.485	3.311	0	40	KGAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccccc2)ccc1OC(C)=O	409377755	JQWKCZKUPFHDFA-UIOOFZCWSA-N	609.540	3.029	0	40	KGAB	
COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1I	409385744	JXTXEULKTBHVCC-JAIQZWGSSA-N	592.411	3.464	0	40	KGAB	
CC(C)(C)C(=O)N1CC(=O)N2CC[C@@H](CC(=O)NCCN3CCCC3)[C@@H](/C=C\COc3ccccc3C1)C2	514287346	UZIJWQXAHWHSIF-SLOJVCQJSA-N	524.706	3.077	0	40	KGAB	
CC1=C(C(=O)OC(C)C)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)NC(=O)N1	728058	NBLHYILDNCKWBZ-XMMPIXPASA-N	523.615	3.369	0	40	KGAB	
O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)N[C@@H]1CCS(=O)(=O)C1	2643028	HLZHYUJFALBTGV-CTDFXDFQSA-N	505.552	3.145	0	40	KGAB	
CC(=O)Nc1ccc(NC[C@H](O)COc2ccc(OC[C@@H](O)CNc3ccc(NC(C)=O)cc3)cc2)cc1	6073798	HJPKSWSLWQPCFQ-UIOOFZCWSA-N	522.602	3.307	0	40	KGAB	
COc1cc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)ccc1O	6134419	XYARBOWMRGQTGP-NRFANRHFSA-N	529.594	3.228	0	40	KGAB	
COc1ccccc1N1CCN([C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1	19940985	NJROFYRRHDVWIK-ZBLYBZFDSA-N	529.645	3.231	0	40	KGAB	
CCC[C@H](c1nnnn1C[C@H]1CCCO1)N(CCCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O	33937302	OVRNLADIDDDIRU-CLJLJLNGSA-N	537.709	3.376	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1	59838806	XANCTJDMHSSDJM-HXUWFJFHSA-N	570.133	3.240	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2)n1	60059901	NNFAWYYVFQZQQA-UHFFFAOYSA-N	550.062	3.279	0	40	KGAB	
Cc1cc(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCCC4)ccc32)ccc1Br	71772457	DNVDOKWJSKLJCY-UHFFFAOYSA-N	519.421	3.281	0	40	KGAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)sc2c1CCN(C(C)C)C2	97963422	USKFCOOWLKKDLE-UHFFFAOYSA-N	592.740	3.406	0	40	KGAB	
O=C(CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NC[C@@H]2CCCO2)CC1)NCc1ccco1	98009653	CLFPRZOATXGXKO-AOMIVXANSA-N	538.670	3.500	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1	100272834	MOXAVXYPNOIKAO-CVDCTZTESA-N	537.642	3.133	0	40	KGAB	
COc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335091	FPPPNCUGGAERBV-HRFSGMKKSA-N	563.611	3.115	0	40	KGAB	
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1	103102166	AVNFAAKKGIVMHL-FQEVSTJZSA-N	583.688	3.407	0	40	KGAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OCC)cc3)C2)cc1	138722815	CQAMSPALPJPWHB-FQEVSTJZSA-N	510.543	3.355	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	222852379	WKBPRSDGZZTIQK-IBGZPJMESA-N	513.591	3.193	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224046291	BOZOQYCBKVLAAH-MRXNPFEDSA-N	506.024	3.207	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224137211	JSDQZTAIMIDWAZ-QFIPXVFZSA-N	515.632	3.048	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224260409	OQJIMQPDRZLZFN-SFHVURJKSA-N	510.056	3.304	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	224633350	LZUNLKLTTCIGLF-SFHVURJKSA-N	538.066	3.209	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	224685836	XFBFSHYQSKXGQP-KRWDZBQOSA-N	570.506	3.174	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	225542020	PIABLRNRVABBQH-KRWDZBQOSA-N	526.055	3.065	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1	260929315	WBMRXLDDWBFJAF-OAQYLSRUSA-N	520.671	3.245	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408686496	NGRLOSNZVIXHHY-UYFYVLEYSA-N	510.974	3.473	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1	408714160	KCBZEITYXJYPCS-GOSISDBHSA-N	576.524	3.195	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	408857989	ONDLFAWDWPICBP-MGSPXPDISA-N	538.622	3.308	0	40	KGAB	
Cc1nc(C)n(CC(=O)N2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N(C)Cc3ccccc3)C2)n1	585283312	DDJDJCXXJJICCR-MHZLTWQESA-N	526.037	3.274	0	40	KGAB	
Cc1noc([C@@]2(C)CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)C2)n1	643558080	BIWYJMFOCZHDGC-NDEPHWFRSA-N	523.678	3.262	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(F)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4425943	KSGPMKWMLQWNHQ-YKRPGVLCSA-N	586.521	3.061	0	40	KGAB	
COc1cc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc(OC)c1OC	6134104	FHYPLPMVWUGGRL-JOCHJYFZSA-N	555.657	3.400	0	40	KGAB	
COc1cc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)ccc1O	6134414	DUJVSPFXPZHKMA-NRFANRHFSA-N	529.594	3.228	0	40	KGAB	
Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)[C@H]3CCCN3C(=O)NC3CCCCC3)s2)cc1	12638982	QLBJBSLIEBBJKL-LJQANCHMSA-N	505.666	3.308	0	40	KGAB	
COc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4OC)CC3)c(=O)[nH]c2c1	20084034	VCZDVAFLIFOETM-DEOSSOPVSA-N	503.607	3.198	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2cc(Cl)ccc2OC)cc1OC	20239363	PIBXNQJBEOPTEB-UHFFFAOYSA-N	505.980	3.273	0	40	KGAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccn(C)n3)n2C[C@H]2CCCO2)sc(C(C)=O)c1C	97945625	YWXMAMDJRRMQRI-OAHLLOKOSA-N	532.648	3.338	0	40	KGAB	
O=C(c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	97982586	OCEQVHSLSLMIGS-UHFFFAOYSA-N	589.493	3.157	0	40	KGAB	
CC(C)CC(=O)NC(=S)Nc1c(I)cc(I)cc1C(=O)O	100008220	OIKBGQRUXGFIPC-UHFFFAOYSA-N	532.141	3.453	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2C)cc1OC	100413136	LHRXGLLMUMMHDH-KDYSTLNUSA-N	535.597	3.405	0	40	KGAB	
O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21)Nc1ccc(Br)cc1	101078485	ZXRGPEPAPCLVSO-JKSUJKDBSA-N	507.142	3.144	0	40	KGAB	
O=C(CS(=O)(=O)c1oc(-c2ccc(Cl)cc2)nc1S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1	101295092	HLLFOLAUHJAWMT-UHFFFAOYSA-N	545.422	3.114	0	40	KGAB	
Cc1c(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2ccccc2n1CC(=O)Nc1ccc2c(c1)OCO2	106711387	VYHHVYMCWYRZCE-CFRMEGHHSA-N	562.604	3.212	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222658141	VETKHNKUQNEIIO-IBGZPJMESA-N	517.648	3.294	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1	222738933	PLKWCKDOOIPCLF-UHFFFAOYSA-N	552.074	3.231	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NCC(C)C)cc1	222944432	ZQYMHQJHZSQAGR-HXUWFJFHSA-N	503.665	3.116	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1	223452418	IYKHNDOBQQATCU-WJOKGBTCSA-N	610.752	3.275	0	40	KGAB	
Cc1ccc(CNC(=O)[C@H](c2ccccc2)N(Cc2ccc(F)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223468542	QBZAZGIWDSDVJC-SANMLTNESA-N	511.619	3.412	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223815282	GWUIIHATRFVYKT-QHCPKHFHSA-N	524.634	3.301	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224057550	ZMLGKXCRCYSVEF-FQEVSTJZSA-N	531.675	3.254	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224463600	FLDZAWABJRHBFU-NRFANRHFSA-N	503.665	3.268	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225532325	BMWGSGQFAKOEBG-RUZDIDTESA-N	511.619	3.286	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1OC	260728357	AMIARNNULSFJCG-RNWIMVQKSA-N	593.702	3.258	0	40	KGAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)C1	260746054	PWMCYVRABYRECO-CUNXSJBXSA-N	581.666	3.388	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260811049	UMTMWCFGKIIDNP-HXUWFJFHSA-N	561.701	3.345	0	40	KGAB	
O=C(NCCCN1CCOCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1	408582793	XTXIYCZPZHXVIF-QGZVFWFLSA-N	519.429	3.437	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CN(c2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)cc1	408782249	GKKFNXHKHYVUQG-UHFFFAOYSA-N	548.621	3.495	0	40	KGAB	
O=C(Nc1nccs1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	409336703	PNAFRDBOFRIQAO-INIZCTEOSA-N	513.382	3.276	0	40	KGAB	
Cc1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)C2=O)cc1	409382664	MZUGHGNAGQXROL-MOSHPQCFSA-N	514.376	3.088	0	40	KGAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(I)c1OC(C)=O	409398359	DGRODQDRXJUWPX-NVNXTCNLSA-N	554.293	3.088	0	40	KGAB	
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1	618255831	ALSUJTOEKLKWJA-UHFFFAOYSA-N	501.575	3.147	0	40	KGAB	
O=C(CN1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3)NCc1cccc(F)c1	1615125652	FYXSMWUCMFLGFM-XNFLFYSQSA-N	576.713	3.123	0	40	KGAB	
NS(=O)(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1	906167	RMGMKQATJLPYDV-HHHXNRCGSA-N	546.653	3.302	0	40	KGAB	
Cc1nn(C)cc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	922706	AGPDDTWMXVGETA-MUUNZHRXSA-N	543.628	3.468	0	40	KGAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccccc1Cl	1821499	HIKPNDXMVLQGHP-LJJBLSSYSA-N	526.998	3.004	0	40	KGAB	
COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1	1835557	OIMUJIIKDJVCFT-DEOSSOPVSA-N	566.607	3.310	0	40	KGAB	biogenic
O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(=O)[nH]c3c(C(=O)NC[C@H]4CCCO4)sc(=S)n3c2c1	2956595	BZQIMDLRASNKTH-OAHLLOKOSA-N	538.607	3.139	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)sc2c1CCC2	3365678	AIQWLWZZXQEVAO-HSBSLETESA-N	556.062	3.127	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(Br)cc2)c1	8436834	XATHUJRULCLUBR-UHFFFAOYSA-N	615.549	3.412	0	40	KGAB	
CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C[C@H]2CCCO2)cc1)c1nc2c(F)cccc2s1	9603999	GDGBHLJYEQIOQF-GOSISDBHSA-N	520.652	3.443	0	40	KGAB	
CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)COc2ccc(F)cc2Cl)c(=O)[nH]c1=O	13000564	HPPXFHGDYSCVLQ-UHFFFAOYSA-N	504.946	3.332	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	13688531	ZCOUBSYGIADSSL-UHFFFAOYSA-N	512.053	3.164	0	40	KGAB	
COCCCNC(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(Cc3ccccc3C)c2=O)cc1	35427978	DDOGVRVSBGGJGI-UHFFFAOYSA-N	531.609	3.352	0	40	KGAB	
O=C(COc1ccccc1Cl)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1	35535481	JHUIQTWNFDRHDO-UHFFFAOYSA-N	513.982	3.334	0	40	KGAB	
COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)c1	59851954	ROUIUGMLAVAQGF-UHFFFAOYSA-N	573.693	3.366	0	40	KGAB	
Cc1ccc(CN(c2ccc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)S(C)(=O)=O)cc1	59928347	HOMBWCMDGXQNAD-UHFFFAOYSA-N	551.665	3.413	0	40	KGAB	
CCc1ccc(N2C(=O)NC(=O)[C@@](Cc3cc(OC)c(OC)c(OC)c3)(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1	70671983	HKPSSLPHRDLRJR-XFBASLRHSA-N	614.699	3.368	0	40	KGAB	biogenic
O=C1CCCCCN1Cc1nn(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(=S)n1-c1ccccn1	102991424	UAINWHQRFICVHQ-UHFFFAOYSA-N	576.148	3.318	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NCc2ccncc2)cc1	222947994	FLFXBECXOWSQRF-NRFANRHFSA-N	538.670	3.055	0	40	KGAB	
COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@H](Cc2ccccc2)C(=O)NCCCO)cc1	223246691	ROMKVXXDOVOWAH-AREMUKBSSA-N	520.626	3.394	0	40	KGAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223475846	WRQCDFFTMIZZBR-HXUWFJFHSA-N	500.448	3.355	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223849828	OFAZHIUXFPSQER-QGZVFWFLSA-N	536.050	3.311	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224433973	FGKKWZAWFXTEJG-SFHVURJKSA-N	540.082	3.313	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224959269	KMARDZLKQJRWOK-VWLOTQADSA-N	515.676	3.277	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	225466930	TWKWCZQHAPMWHN-GOSISDBHSA-N	524.481	3.467	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225610549	HKJQLGMTVXVCCB-OAHLLOKOSA-N	526.442	3.470	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	408597038	VVXOFIDKROMPFN-UHFFFAOYSA-N	541.420	3.292	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc(C(=O)OC)c1	408607306	JTFNRWIHKNDHKP-UHFFFAOYSA-N	540.594	3.406	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	408626227	VCZZBDWQTGWRJY-UHFFFAOYSA-N	544.582	3.342	0	40	KGAB	
COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc(C(=O)OC)c1	408678933	KSDGKWZPWPSXAK-UHFFFAOYSA-N	526.970	3.233	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1C(=O)N1CCOCC1	408693001	ARZKBACLKOOMSP-UHFFFAOYSA-N	566.057	3.423	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409041008	IWYBTOGWUQBRCL-NIQJEMAJSA-N	556.662	3.119	0	40	KGAB	
CC(C)N1CCN(CC(=O)N2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N(C)Cc3ccccc3)C2)CC1	585287473	XUCBIGWFFIUKCJ-SSEXGKCCSA-N	557.135	3.391	0	40	KGAB	
CN1CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)CC(=O)N(Cc2ccccc2)CC1=O	643574745	NMOKNMRNPKBWPS-BZFILIQBSA-N	772.903	3.221	0	40	KGAB	
O=c1[nH]c(C2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)nc2c1nnn2Cc1cccc(Cl)c1	6161746	VTJRUFBGSBTWRJ-UHFFFAOYSA-N	519.414	3.438	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2	6462181	PFBSMJOCRIIKMW-FQEVSTJZSA-N	527.578	3.385	0	40	KGAB	
Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4F)CC3)cc12	19940900	RPYWWTLDMUPWQD-FQRUVTKNSA-N	517.609	3.361	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1	30857588	SMAFGEWLWQETBI-UHFFFAOYSA-N	514.629	3.063	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ccc(Br)c(C)c3)CC2)cc1	33026982	RHVQGTBJFBDXJX-UHFFFAOYSA-N	508.438	3.318	0	40	KGAB	
COc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(C)(=O)=O)cc1Cl	59924445	ULEOATHJNRGFLC-UHFFFAOYSA-N	568.077	3.433	0	40	KGAB	
O=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(-c4ncccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1	72317468	ZNSVOHSYDRPBGI-CBQRAPNFSA-N	568.600	3.308	0	40	KGAB	in-vitro
O=c1c(C(c2ccc(OCc3ccccc3)cc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2	97949801	YBDLXCSTYNZPGY-UHFFFAOYSA-N	534.619	3.182	0	40	KGAB	
COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2cccc(C)c2)cc1	97985047	IRQWGQORHDSZES-UHFFFAOYSA-N	594.719	3.495	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1	100272842	MOXAVXYPNOIKAO-AUSIDOKSSA-N	537.642	3.133	0	40	KGAB	
NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1	103078525	MTIBOMZPSNDTKV-UHFFFAOYSA-N	551.499	3.166	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223169811	ONGQYBSQNLCZDE-OAQYLSRUSA-N	506.644	3.161	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1OC	224029629	PNZYBYKNQHQRCL-KRWDZBQOSA-N	540.082	3.455	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225718979	BOHONYAEPYLTKL-SFHVURJKSA-N	554.507	3.413	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCO2	260958112	KTJNONAZYRXUFW-LJQANCHMSA-N	517.648	3.212	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)C(=O)Nn1c(C(=O)Nc2ccccc2F)cc2cc(Br)ccc21	408578942	XDLLGDVUIXBUCX-HNNXBMFYSA-N	503.328	3.161	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	408626346	WRIHITULRPZZIP-UHFFFAOYSA-N	502.520	3.464	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(O)cc4O)c(=O)n32)c(OC)c1	408978200	LEBMZTPCHVKHEA-ZFWDJNJRSA-N	543.601	3.302	0	40	KGAB	
O=C(O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1Br	409017834	GDHXTRKDGRTQLV-DEDYPNTBSA-N	560.426	3.298	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)C2=O)ccc1Cl	409192766	ASRHGPRNAOLTNT-UUYOSTAYSA-N	604.037	3.048	0	40	KGAB	
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@@H]1C[C@H]3O	1569985902	DKXXSIJHWWVNMO-JVUJPIANSA-N	529.696	3.421	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	2148800	KDJXMXZCOBPFGB-CBYYHRJHSA-N	560.584	3.384	0	40	KGAB	
O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(=O)[nH]c3c(C(=O)NC[C@@H]4CCCO4)sc(=S)n3c2c1	2956597	BZQIMDLRASNKTH-HNNXBMFYSA-N	538.607	3.139	0	40	KGAB	
COC(=O)[C@@](O)(c1c(-c2ccccc2)c([C@@](O)(C(=O)OC)C(F)(F)F)n2ccccc12)C(F)(F)F	3200357	DQZKNKPXKJGXIU-VQTJNVASSA-N	505.367	3.452	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2cccs2)c(OC)c1	6924554	DZEOKQDAWAQDGZ-HXUWFJFHSA-N	529.644	3.350	0	40	KGAB	
CCOC(=O)C1CCN([C@H](c2cc3ccc(OC)cc3n3nnnc23)c2nnnn2C2CCCCC2)CC1	13513724	IABBEQNFSQFIAL-HSZRJFAPSA-N	519.610	3.142	0	40	KGAB	
COc1cccc(-n2c(-c3cccc(S(=O)(=O)N(C)C)c3)nn(CN3C[C@H](C)O[C@@H](C)C3)c2=S)c1	13526883	KSMPBUDZNGGQRX-ROUUACIJSA-N	517.677	3.396	0	40	KGAB	
CC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	17045662	ZPYOAQNUBHWSFW-XWGVYQGASA-N	519.602	3.497	0	40	KGAB	biogenic
COc1ccc([C@H]2CC(=O)c3cnc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc3C2)c(OC)c1	19899674	HPFOHVNBVRTRFC-LJQANCHMSA-N	502.571	3.457	0	40	KGAB	
CCOC(=O)CN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)N(CCc2ccc(Cl)cc2)C1=S	22079511	HFYLRXFWLDBVIS-HXUWFJFHSA-N	504.008	3.281	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	33540896	JJZHZTHMMHKNHD-BLJGQIRFSA-N	520.607	3.385	0	40	KGAB	
CC[C@H](c1nnnn1CCOC)N(Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	57641359	GOGQPWZXNPCIKK-HSZRJFAPSA-N	520.590	3.094	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCCC4)c3)cc2)n1	60060501	ITDLJCRIDKOWFM-UHFFFAOYSA-N	529.644	3.239	0	40	KGAB	
O=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)s1)NCc1ccc(F)cc1	97987878	GQRFKQCBSLYLJL-UHFFFAOYSA-N	535.648	3.123	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	100219157	KMFFWFFKDLIHIY-HONNWAMPSA-N	570.623	3.408	0	40	KGAB	
CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc1)n2CCOC	100873226	SZVVLYDKIYZVCV-BVKCHYSWSA-N	533.672	3.287	0	40	KGAB	
CC1=NN(c2ccccc2)C(=O)[C@H]1[C@]1([C@H]2C(=O)N(c3ccccc3)N=C2N)C(=O)N(c2ccccc2)N=C1C	100998704	JCRCNAFAHUTEED-CTVOUCONSA-N	519.565	3.370	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	222754528	VNZYJGFZESCJLB-HNNXBMFYSA-N	500.448	3.485	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222865810	PIEPMBFPXZNQOW-HSZRJFAPSA-N	503.665	3.410	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223189723	NXKCBPBZRYCOJJ-JOCHJYFZSA-N	510.056	3.448	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223540816	SKIOMGNPESUPTG-FQEVSTJZSA-N	501.649	3.031	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223752308	SDVUPCAKFQLEDS-OAQYLSRUSA-N	543.686	3.480	0	40	KGAB	
O=C(Nc1nnc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)s1)c1ccccc1Cl	223947454	OCMRPZNAAQREOM-RMKNXTFCSA-N	504.037	3.464	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224025139	LBZLPFXFLZRROX-FQEVSTJZSA-N	531.675	3.336	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1N1C(=O)CCC1=O	224737873	VRYFPPBPDNQHGI-UHFFFAOYSA-N	507.568	3.122	0	40	KGAB	
Cn1c(=O)sc2cc(NC(=O)CN(c3ccc4c(c3)OCCO4)S(=O)(=O)c3ccccc3)ccc21	225037932	PFHHADJNVMBRTJ-UHFFFAOYSA-N	511.581	3.205	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1ccc(OC)c(OC)c1OC	225491835	VDOHHMXWBVTCFC-UHFFFAOYSA-N	506.621	3.145	0	40	KGAB	
CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)CCCc3cn[nH]c3)C2)CC1	257209561	BQWDKBBGLSTPDQ-SANMLTNESA-N	502.059	3.238	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC)S(C)(=O)=O	260860626	OOUPCYLQDGNPAO-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C(=O)OC)cc4)c(=O)n32)cc1	409036093	KMFHRCNFESKQEP-NLZIUFDSSA-N	520.607	3.372	0	40	KGAB	
COc1cc(C(=S)N2CCN(C)CC2)cc(I)c1OCC(=O)Nc1ccccc1	409260085	KLQHHGTXPQAEDX-UHFFFAOYSA-N	525.412	3.240	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2C)c1	409378280	OMIAZCCNBLBIDM-GOTSBHOMSA-N	507.495	3.487	0	40	KGAB	
Cc1c(C(=O)N2CCC3(CCCCn4cc(nn4)COCCNC3=O)CC2)cccc1N1CCCCC1	643563994	SQDJHXDSIYKUGL-UHFFFAOYSA-N	508.667	3.316	0	40	KGAB	
CN1C(=O)C2(CC2)NC(=O)CC[C@@H](C(=O)NCCc2ccccc2)NC(=O)c2ccccc2OC[C@@H]1Cc1ccccc1	643570118	LMCHIGCXBTWKRN-XCZPVHLTSA-N	582.701	3.035	0	40	KGAB	
O=C(CN1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	1615126387	QVSBXKLDDYRQPJ-KINHPLIHSA-N	691.895	3.481	0	40	KGAB	
CC(=O)N1CCN(Cc2ccc(OCCn3c(=O)n(C)c4ccccc43)cc2)C[C@@](O)(COc2ccc(F)cc2)C1	2037928478	RGNGQDIOHSLRNM-HKBQPEDESA-N	562.642	3.032	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccccc1OC	665420	ODSZPZWJCMKNDM-OFVJEAJMSA-N	507.612	3.390	0	40	KGAB	
CC[C@@H](Sc1nnc2c3cc(Br)ccc3n(C)c2n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	2750997	LIAZRMPZZCSZOD-MRXNPFEDSA-N	535.449	3.436	0	40	KGAB	
CC[C@H](C)c1ccc(-c2cc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c3ccccc3n2)cc1	3294043	NTNUCHRMJRHPNU-INIZCTEOSA-N	500.555	3.435	0	40	KGAB	
CS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)NCCc3ccccc3)n2Cc2ccco2)cc1	6088786	ZANQVUWZENJOAR-UHFFFAOYSA-N	511.629	3.409	0	40	KGAB	
CC[C@@H](NC(=O)Cc1c(C)c2ccc(OC)c(C)c2oc1=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O	8790337	UOBJQMIMYDLHEC-RTWAWAEBSA-N	528.989	3.321	0	40	KGAB	biogenic
O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1	12540617	OQINKRFFRRNAQF-VWLOTQADSA-N	525.652	3.225	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1	59833947	CYWDHGSFPKYUIU-OAQYLSRUSA-N	558.609	3.036	0	40	KGAB	
CC(C)C[C@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]21	70712282	FOVYMHIGTUUOLV-UDTOEARNSA-N	534.572	3.465	0	40	KGAB	biogenic
O=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1CN(CCOCc1ccccc1)CN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O	100795027	QCXZTEQVOHGODQ-LUKWVAJMSA-N	546.451	3.456	0	40	KGAB	
O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)c2ccc(F)cc2)c1=O)NCc1ccc2c(c1)OCO2	100852565	SBLALQXVENYKFF-UHFFFAOYSA-N	531.540	3.401	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2cc(OC)ccc2OC)cc1	150387564	XMIMHTNJTJZWGA-UHFFFAOYSA-N	645.789	3.432	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222609890	OEPPXDBJCGEIMY-NFBKMPQASA-N	520.671	3.203	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)s1	223937801	YGBXTIALSDYSHI-UHFFFAOYSA-N	506.631	3.254	0	40	KGAB	
COc1ccc2cc(S(=O)(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2c1	224422603	XMEANFBSXYHLOS-UHFFFAOYSA-N	504.630	3.380	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224609527	AWBOQHVWBZDBSU-OAQYLSRUSA-N	510.056	3.101	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	224990262	GMAPHVHJTWUEKS-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225562250	YFPZWGOSKQJREO-MHZLTWQESA-N	535.666	3.350	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260745244	BLTNHHLVWCHYOI-GOSISDBHSA-N	505.612	3.076	0	40	KGAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NCCCN3CCOCC3)CC2=O)cc1)Nc1cc(Cl)cc(Cl)c1	408577965	JQJOXWLKIOKDGR-SFHVURJKSA-N	549.455	3.202	0	40	KGAB	
COCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	408678923	KMPMMUNRFWMYHF-UHFFFAOYSA-N	526.030	3.426	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1	408701054	QMTIHROZWJLGMJ-LJQANCHMSA-N	515.632	3.277	0	40	KGAB	
O=C(NC1CCCCC1)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	409026594	TUOLYIZGVMMIAA-MUUNZHRXSA-N	610.758	3.452	0	40	KGAB	
CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1Cl	409236944	IKRXSDBEQMAESB-LICLKQGHSA-N	522.341	3.475	0	40	KGAB	
COC(=O)COc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c1Br	409398238	CCMREPNBWZLMDE-SDQBBNPISA-N	602.188	3.245	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1cccn1	585280267	LJTRPZAHSJEMGV-GDLZYMKVSA-N	522.646	3.143	0	40	KGAB	
Nc1c(S(=O)(=O)c2ccc(F)cc2)c2nc3ccccc3nc2n1CCc1ccc(S(N)(=O)=O)cc1	2246173	YGXVDDISFYLOBT-UHFFFAOYSA-N	525.587	3.029	0	40	KGAB	
COc1cccc(-n2c(SCC(=O)NCC(C)C)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1	3349163	JLRUBDQYEPVKST-UHFFFAOYSA-N	503.650	3.058	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2F)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc3ncccc3c2)c1N	6445559	GBLAVKUIJYHQCN-GAJHUEQPSA-N	548.600	3.195	0	40	KGAB	
CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2cc3c(cc2s1)OCO3	10065941	JUNASVJSQZGWJE-UHFFFAOYSA-N	502.618	3.018	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccccc3C)S(=O)(=O)c3ccccc3)CC2)cc1	10287856	BQNZFMHSXKFFIL-UHFFFAOYSA-N	527.668	3.032	0	40	KGAB	
Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)cc1S(=O)(=O)N1CCOCC1	12644341	MUQUGFRGWDUGJR-UHFFFAOYSA-N	522.052	3.196	0	40	KGAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)Nc1ccc(F)c(F)c1	12659915	CABIBYQPDGCISA-UHFFFAOYSA-N	515.538	3.271	0	40	KGAB	
C[C@H](NC(=S)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3)c1ccccc1	19940496	LDJISUQTHLWEOA-IBGZPJMESA-N	508.644	3.417	0	40	KGAB	
CCOC(=O)COCCOc1cc(Br)c(Br)cc1OCCOCC(=O)OCC	68600210	HSLUUZZXJSQKSW-UHFFFAOYSA-N	528.190	3.129	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)N[C@H](C(=O)O)C(C)C	70699023	KNIMEWWMESSRKF-AQCPXGKOSA-N	530.625	3.394	0	40	KGAB	biogenic
O=C(NC[C@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	100336761	NVGFJHFDNDMYIW-SKCUWOTOSA-N	545.571	3.411	0	40	KGAB	
CCOC(=O)C1=C(CN(CCCOC)CC2=C(C(=O)OCC)[C@@H](c3ccccc3)NC(=O)N2)NC(=O)N[C@H]1c1ccccc1	102892613	JPZCOOLFBWJVDQ-HNRBIFIRSA-N	605.692	3.068	0	40	KGAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(OC(F)F)cc2)C1=O	103139590	KMFIOTPYILHHNO-MHZLTWQESA-N	562.570	3.328	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	150560588	MCHMWCRHZYMCHR-OFHGOEMBSA-N	634.448	3.149	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)c(C)c1	215924469	GMPVYVAYIRQFNE-UHFFFAOYSA-N	534.635	3.495	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]3C2=O)[C@H]2Sc3[nH]c(=O)sc3[C@@](C)(CC)[C@H]42)cc1	222229225	HPNONBOBUBEYER-QKOJPNAQSA-N	555.678	3.261	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)ccc1OC	222924791	QLFDZPHVKWUHKX-RUZDIDTESA-N	537.638	3.450	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223946481	UVYVAMIOAUOBFV-SFHVURJKSA-N	524.481	3.467	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	224025053	UOUOFPHJMJLPSY-FQEVSTJZSA-N	531.675	3.336	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224123075	DNLFVIITRDNIJJ-NRFANRHFSA-N	503.665	3.268	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224235029	ICCPRIGCXMVAQR-HSZRJFAPSA-N	511.644	3.396	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)cc1	224246146	DTRUPHXEPFTKAW-HHHXNRCGSA-N	601.747	3.386	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225106372	ZSQRZRMQKXCLTM-WOJBJXKFSA-N	519.664	3.110	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	225555602	LIHIQUWPJWGHOM-SANMLTNESA-N	507.656	3.456	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225757657	CLVPOQHGVUPDNW-NTKDMRAZSA-N	519.664	3.192	0	40	KGAB	
O=C(NCCSCc1cccc(Cl)c1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	247369302	GQYMCEXQJQUQHM-RUZDIDTESA-N	594.180	3.453	0	40	KGAB	
C[C@@](O)(C(=O)O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2CC[C@@H]2[C@]1(C)CC[C@H]1[C@@](C)(CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)CC[C@]21C	253532083	BSLRSZZCUIZWND-BXOUQWJISA-N	652.866	3.081	0	40	KGAB	biogenic,in-vitro
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260979907	NYAACLZFQQDZDQ-MBSDFSHPSA-N	524.634	3.300	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3O)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	408821094	CIAWGVNNRHIJRC-IYMWYRQMSA-N	619.490	3.301	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@H]1c1ccccc1OC	409150006	XZSZKPIGVQLZJB-ULWNEYHBSA-N	544.677	3.237	0	40	KGAB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2OC)c1	409388624	VQEUQUXJCQMWMN-DHIUTWEWSA-N	523.494	3.187	0	40	KGAB	
COCC(=O)N1CCN(Cc2cccc(OCCCn3cc(C)cn3)c2)C[C@](O)(COc2ccc(F)c(F)c2)C1	585274976	SMMYMOGEPACWJP-GDLZYMKVSA-N	558.626	3.040	0	40	KGAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CC(=O)N1	643571560	GAKMZNJJMTUSEA-GOBOWQCMSA-N	669.823	3.033	0	40	KGAB	
O=C(c1cccc2cc[nH]c12)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578038	MCNHPKQHPJXAPC-IZZNHLLZSA-N	534.657	3.127	0	40	KGAB	
CO[C@@H](C)C(=O)Oc1cc(OC(=O)[C@H](C)OC)c2c(=O)c(-c3ccc(OC(=O)[C@@H](C)OC)cc3)coc2c1	2061000349	OWSFPQBLGVNHGA-PMPSAXMXSA-N	528.510	3.281	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(O)c1	903790	AKHHGEIBPFQUPI-AOYPEHQESA-N	548.550	3.394	0	40	KGAB	
CC(C)C[C@@H](C(=O)N1CCOCCN(C(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)CCOCC1)N1C(=O)c2ccccc2C1=O	4018413	SGWBHKDLRXVLRG-KYJUHHDHSA-N	660.768	3.112	0	40	KGAB	
COc1cccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(OC)c(OC)c2)c1	6134431	FBVAOGKYLWFTPC-DEOSSOPVSA-N	569.684	3.396	0	40	KGAB	
CC(C)CCNC(=O)[C@H](c1ccc(O)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6134516	RISHWMHDMZJFLP-ZCYQVOJMSA-N	524.597	3.096	0	40	KGAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	10041148	GMEDJNSBBGEDGY-PKNBQFBNSA-N	525.587	3.074	0	40	KGAB	
COc1ccc(S(=O)(=O)CCCC(=O)N2CCN(c3nc4c(OC)ccc(OC)c4s3)CC2)cc1	10218813	MHRJMGNULYEZEP-UHFFFAOYSA-N	519.645	3.225	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(F)cc4s3)cc2)C[C@H](C)O1	12140797	PVBNLLTXLKVEJU-IRXDYDNUSA-N	520.652	3.442	0	40	KGAB	
O=C(NCC(=O)N(Cc1ccc2c(c1)OCO2)[C@@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1	12486984	JJXWRTHFIRJFSD-AREMUKBSSA-N	515.522	3.418	0	40	KGAB	
CCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1	12533127	HBVUHMYPBGYQIJ-HXUWFJFHSA-N	500.646	3.379	0	40	KGAB	
CCCCCN(C(=O)CCC(=O)OCCOc1cccc(C)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O	12887617	ZKESXMZJZWHHFJ-UHFFFAOYSA-N	502.612	3.153	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22802500	DSWIQCVIXIHHHV-MHZLTWQESA-N	543.628	3.274	0	40	KGAB	
COc1cc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc(OC)c1	35509694	KLACKSWOVGSACP-UHFFFAOYSA-N	506.588	3.185	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1OCC	44980804	PNIDGXKNBPCMSA-UHFFFAOYSA-N	522.567	3.198	0	40	KGAB	
CCOC(=O)Cc1csc(SCC(=O)Nc2ccc(OCC)c(S(=O)(=O)N(CC)CC)c2)n1	62564028	PWJKNMIBHVPGDX-UHFFFAOYSA-N	515.679	3.409	0	40	KGAB	
CCN(Cc1ccccc1)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1	67337692	LMLZGWHDUPMGPW-UHFFFAOYSA-N	502.040	3.247	0	40	KGAB	
O=C(O)c1cc(Nc2nc(Nc3cc(C(=O)O)cc(C(=O)O)c3)nc(Nc3cc(C(=O)O)cc(C(=O)O)c3)n2)cc(C(=O)O)c1	80345130	DHLQCTZKYCWGKN-UHFFFAOYSA-N	618.471	3.292	0	40	KGAB	
CCCC(=O)N[C@](Nc1cc([C@](O)(C(=O)OCC)C(F)(F)F)ccc1OC)(C(=O)OCC)C(F)(F)F	97949487	UQODUVOHESJSJX-RBUKOAKNSA-N	532.434	3.158	0	40	KGAB	
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NCC1CCC(C(=O)O)CC1	101814951	QBXTWRTXUYHOGT-FHCAOFFTSA-N	562.667	3.012	0	40	KGAB	
O=c1cc(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)nc2sc(-c3cccs3)nn12	102350385	ALLZRRQEDNTJAI-UHFFFAOYSA-N	527.697	3.265	0	40	KGAB	
Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCOCCOCCN(C(=O)[C@@H](CC(C)C)NS(=O)(=O)c3ccc(C)cc3)CCOCCOCC2)cc1	163999411	WMUBNVTYMDCYSH-TYHGNQNSSA-N	797.050	3.127	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222821993	XHYDRMPNVKKJMC-HSZRJFAPSA-N	503.665	3.410	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](Cc2ccccc2)C(=O)NCc2ccccn2)cc1	223223522	HQJQDEORHMSUAY-MGBGTMOVSA-N	658.777	3.446	0	40	KGAB	
COc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224974197	TXPQFJFTKHRTQM-IBGZPJMESA-N	527.643	3.096	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225242771	MVZAJNXZHBKSGE-OAQYLSRUSA-N	538.066	3.211	0	40	KGAB	
CC1(C)C[C@H](OC(=O)c2ccccc2)[C@]2(CO)[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]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1	253529566	GRNFGBBADZIGAQ-UOEZNLHCSA-N	873.090	3.235	0	40	KGAB	biogenic,in-vitro
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	261098241	VMGWBHODCCQNIN-ROUUACIJSA-N	505.612	3.126	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1	408656761	OGSLLOIBYSSJLK-LBPRGKRZSA-N	514.749	3.331	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)ccc1Br	408670535	RAGMSWSDHBDCFB-ZDUSSCGKSA-N	508.756	3.086	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1C(=O)N1CCOCC1	408693448	UXUZLBVKCVIQTH-UHFFFAOYSA-N	566.057	3.423	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1ccccc1	408979931	DOYRZQVAPZHVCX-YSFSTTGISA-N	540.597	3.399	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	408981001	HCSZENCHLVFOEA-QTUJNPFGSA-N	617.474	3.041	0	40	KGAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc4c(cc3Br)OCO4)c2=O)=N1	409043115	ZOIDRDXFYDMVCO-KEBMYNNESA-N	527.396	3.290	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(Br)c1OCC(=O)OC	409226381	NISBJAWPZCVYFI-YBFXNURJSA-N	560.401	3.493	0	40	KGAB	
CN1CCN(CC(=O)NC2CCN(Cc3ccccc3)CC2)CCOc2ccccc2Oc2ncccc2C1=O	643575812	PQAVDSOVGYHMER-UHFFFAOYSA-N	543.668	3.421	0	40	KGAB	
COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1	6190857	CGKHWRQJGYLIEJ-JOCHJYFZSA-N	525.631	3.107	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(I)c1O	8451804	LPGWZPASQKAXAZ-CXUHLZMHSA-N	521.311	3.235	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)C1CCN(S(=O)(=O)c2cccs2)CC1	8692800	IYFHVTJKWKVBCO-SDXDJHTJSA-N	505.643	3.002	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2CCc2ccccc2)CC1	11758357	IVJWVTDRKAOONU-UHFFFAOYSA-N	566.709	3.338	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c1	12562203	HPGWYVAWPPAWQO-XYOKQWHBSA-N	503.621	3.223	0	40	KGAB	
COc1cc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)ccc1O	12703226	PHVXKOFBOALRHY-QFIPXVFZSA-N	523.615	3.294	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3ccc(Cl)cc3)n2)cc1OC	12705021	WUJQIAULPBZLTK-UHFFFAOYSA-N	512.998	3.493	0	40	KGAB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc2c(c1)OCO2	35807326	HIHNMCOMSIMZIS-KKGYKCSESA-N	533.625	3.465	0	40	KGAB	biogenic
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1	59924864	OSHIATFOMUHAPN-UHFFFAOYSA-N	560.525	3.375	0	40	KGAB	
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@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95610544	ZDZOTLJHXYCWBA-SAVFJILCSA-N	807.890	3.260	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)cc1	100335230	TUVAMYNCJXBTEB-RNWIMVQKSA-N	557.607	3.281	0	40	KGAB	
CC(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	100769634	AKWJIVCEZQZNOA-LRSLUSHPSA-N	503.640	3.270	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc2cc(OC)ccc21	100877044	OGOFSRBCWOEDFK-KZIUFBKBSA-N	531.656	3.292	0	40	KGAB	
CCN(CC)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N([C@@H](C)C(=O)O)C(=O)[C@H]45)[C@@H]32)cc1	101175079	NICFSLOKLZZXOT-ICSRHYKGSA-N	527.668	3.229	0	40	KGAB	
O=c1cc(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nc2sc(-c3cccc(F)c3)nn12	102350293	PVQLVHIOFMFNHP-UHFFFAOYSA-N	526.040	3.179	0	40	KGAB	
O=C1N=C(O)N(c2ccccc2)C(=O)[C@]1(Cc1cccs1)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	137436343	IXSOGNQHHMUEMT-DSNGTPCMSA-N	502.596	3.045	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222714240	RQESAOHPOAGROT-OAHLLOKOSA-N	544.457	3.432	0	40	KGAB	
O=C(NCc1cccnc1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223007596	WWIWMYGZYWKBSZ-JGCGQSQUSA-N	628.751	3.438	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223015499	GSZIVCJKDJACEI-AWEZNQCLSA-N	532.407	3.047	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223309335	CYJDFVZEGGIEOR-GOSISDBHSA-N	530.430	3.042	0	40	KGAB	
COc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1OC	223324545	BGQNIVDCURQAGL-SSEXGKCCSA-N	531.653	3.465	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	223454215	CHJTULPTWVRJSG-XMMPIXPASA-N	503.665	3.412	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223646486	BEPSBLXPFATUCB-QFIPXVFZSA-N	507.628	3.322	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223747372	HDOOCCAYXOFBOB-OAHLLOKOSA-N	577.872	3.264	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224569844	GCIWYDSIUOXRSL-HXUWFJFHSA-N	526.055	3.067	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225466596	AXLFNGWIFSGYNI-QGZVFWFLSA-N	510.454	3.013	0	40	KGAB	
CCOc1ccc([C@@H](C)NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1OCC	225504619	ZOKAWOILESAZLW-LJQANCHMSA-N	520.648	3.324	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225565197	FJFSXAYYLQSMPF-SANMLTNESA-N	540.661	3.133	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCCCO)Cc1ccccc1	260722739	SAABGMFFVFUPOR-HHHXNRCGSA-N	572.127	3.240	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260778682	IJSVBUFVQSDCAJ-HXUWFJFHSA-N	559.685	3.446	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(OC)c(OCC(=O)OC)cc4Br)c(=O)n32)cc1OCC	408951622	URZXVPPSUKHEJH-WYLTYJJASA-N	661.527	3.138	0	40	KGAB	
CCCCOC(=O)CN1C(=O)S/C(=C\c2cc(I)c(OCC(=O)OC)c(OC)c2)C1=O	409204847	KHTYPPWPVUUVCF-DHDCSXOGSA-N	563.366	3.231	0	40	KGAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2)CCC(=O)N(Cc2ccccc2)CC(=O)N1	643572216	SWCRWKMDBPDLJW-VMPREFPWSA-N	584.717	3.486	0	40	KGAB	
CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C1CCN(C(C)=O)CC1)CC2=O	958317801	OQBVNMHTDMEPJM-DQEYMECFSA-N	524.706	3.171	0	40	KGAB	
CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21	2275480	HFVJPKMIEIVTCZ-UHFFFAOYSA-N	546.555	3.375	0	40	KGAB	
CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)c2C(N)=O)C1	3007200	CMCQKRDKHMULBX-INIZCTEOSA-N	504.678	3.429	0	40	KGAB	
NC(=O)COc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1	3656197	DNOSBZBABLJHQL-DEOSSOPVSA-N	502.454	3.270	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc3ncccc3c2)c1N	6445473	ZCKMEZICBFZNSS-GBXCKJPGSA-N	562.627	3.190	0	40	KGAB	
Cc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)o1	12472973	MMFDQVWCJBBMPJ-JOCHJYFZSA-N	503.584	3.426	0	40	KGAB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1[C@@]1([C@H]2C(=O)N(c3ccccc3)N=C2N)C(=O)N(c2ccccc2)N=C1C	16607803	JCRCNAFAHUTEED-CWHUZLPRSA-N	519.565	3.370	0	40	KGAB	
Cc1ccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC(C)(C)C)c(C)c1	19941165	AOFODILQUOOZRO-YJDVNGEMSA-N	515.632	3.056	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	20082557	DSATUZRQUAFLQC-HSZRJFAPSA-N	527.551	3.400	0	40	KGAB	
CCCCCCOc1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1	35360972	SAIBZJRVPYUMMD-UDEADWOUSA-N	524.563	3.108	0	40	KGAB	
CCc1ccc(NC(=O)Cn2nc3n(CC(C)C)c(=O)c4ccc(C(=O)NCC(C)C)cc4n3c2=O)cc1	45943433	BSBGVYUOYNIZPZ-UHFFFAOYSA-N	518.618	3.054	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	66114316	VVJYATNOWCQAPI-HYDUIHFESA-N	584.606	3.128	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CCN(CC(=O)O)CCN(S(=O)(=O)c3ccc(C)cc3)CCC2)cc1	95101062	HQEKBPMTBYPMTD-UHFFFAOYSA-N	720.936	3.165	0	40	KGAB	
CC(=O)Nc1cccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(=O)c5cccs5)cc4)CC3)C2=O)c1	100176729	ZELOINDUMCSNGD-QHCPKHFHSA-N	502.596	3.392	0	40	KGAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)cc(C(=O)OC)c1	100563568	TYALYZQPGHFOHG-ROUUACIJSA-N	534.974	3.394	0	40	KGAB	
Cc1ccccc1Nc1nc(N)nc(COC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)n1	102907655	ZYFBHOIFJLAALQ-UHFFFAOYSA-N	533.408	3.066	0	40	KGAB	
CCCOc1ccc(N2C(=O)C[C@@H](n3nc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)oc3=S)C2=O)cc1	102921427	DCHXIZXOMCMGLC-OAQYLSRUSA-N	558.638	3.187	0	40	KGAB	
CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1	102976490	VLFIZHMHCFOTGK-UHFFFAOYSA-N	566.746	3.145	0	40	KGAB	
NS(=O)(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)cc1	103853603	WNSRJXQPIDSREG-WTVOAAGRSA-N	525.024	3.285	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222526420	QQWQPALHUYYHTB-SIKLNZKXSA-N	519.664	3.192	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C(=O)NCCO)c2ccccc2)cc1	223381387	AZCFHMHWEUYXGR-MHZLTWQESA-N	558.100	3.449	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223421360	OXRZBNODHSXGHB-NRFANRHFSA-N	537.654	3.331	0	40	KGAB	
COCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223438169	MLTYKWMTYXPMKZ-SSEXGKCCSA-N	613.708	3.148	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223659862	WOIPTGXHIZMQFH-JOCHJYFZSA-N	547.674	3.302	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224107231	YPMDDYQIKXBUCK-SFHVURJKSA-N	553.523	3.394	0	40	KGAB	
C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	224332679	ODQUDAQKUQZWDC-INIZCTEOSA-N	598.065	3.493	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224401410	MQSKWPUIDKNLCN-JOCHJYFZSA-N	515.607	3.227	0	40	KGAB	
Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)cc1	224474053	ACAYDIZNSCGFBQ-UHFFFAOYSA-N	594.111	3.279	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224579824	CCBOYUSDTUBWOZ-XMMPIXPASA-N	561.701	3.345	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225400327	QJKVPYFZPWSYON-QFIPXVFZSA-N	510.056	3.448	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225479110	SALKXPXDEVZHFV-SIKLNZKXSA-N	517.648	3.294	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225503842	LHZMOWAKDZCQEQ-SFHVURJKSA-N	524.481	3.465	0	40	KGAB	
Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226054059	MDHUOAXNXXSWGC-UHFFFAOYSA-N	575.684	3.457	0	40	KGAB	
CC(C)(C)C(=O)OC[C@@H]1O[C@H](N)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C	248224154	IPRZVEFFDTWBGV-RZFLPCETSA-N	515.644	3.133	0	40	KGAB	biogenic
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(F)cc1	248260590	WBCREZAIJXHMHW-IRLPNBRMSA-N	502.589	3.158	0	40	KGAB	
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@H](O)[C@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@H]([C@@H](O)[C@]12OC(=O)c1ccccc1)C3(C)C	252516071	PXNPSIHXYBRHBK-ATHUGFNJSA-N	811.881	3.165	0	40	KGAB	
CC(C)(C)OC(=O)NCc1ccc(C(=O)N(Cc2ccccc2)C[C@@H]2C[C@H](O)[C@H](O)[C@H]2n2cnc3c(N)ncnc32)cc1	257261331	LGUHQTBETWZNRB-LCGRTSHQSA-N	587.681	3.059	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260943496	PDOGYYJDIDAGDL-GOSISDBHSA-N	510.056	3.304	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261019319	VWUBNIHMQMTGTK-OFNKIYASSA-N	531.675	3.254	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(I)c1OCC(=O)OC	409101707	XJAYCEHNPMWVBM-VCHYOVAHSA-N	593.374	3.082	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccccc1OC	409106832	MYLVCRHGYPRYIP-SEXPAEGTSA-N	540.041	3.494	0	40	KGAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(Br)cc2)CC1	409367106	FGCYSAOBYNSYGM-HNNXBMFYSA-N	500.846	3.427	0	40	KGAB	
O=C(CN1C(=O)S/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C1=O)Nc1ccccc1	409376148	VDERGDGOYQSPFN-MOSHPQCFSA-N	560.426	3.362	0	40	KGAB	
COc1cc(CN2C[C@H](O)[C@@H](N3CCN(c4ccccc4)CC3)C2)ccc1OCCN1CCC(C)CC1	585273035	OUILVJFELVXGHD-NSOVKSMOSA-N	508.707	3.173	0	40	KGAB	
CC(C)[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccnn2C(C)C)CC(=O)N1	643556258	HGJDLKHQBJRHHK-HXUWFJFHSA-N	504.031	3.303	0	40	KGAB	
CC(C)(CNC(=O)[C@@H]1CC(=O)NC2(CCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOc2ccccc2C(=O)N1)c1ccc(F)cc1	643576607	VTLUCJGQRUFPFK-CONSDPRKSA-N	699.824	3.463	0	40	KGAB	
CC(=O)O[C@H]1C=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]2[C@@H](O)C(C)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]132	1529050376	NAIODHJWOHMDJX-ZIWHUSRKSA-N	507.627	3.061	0	40	KGAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)N2CCC(C)CC2)cc1	6148979	NFTXUSOVKQIMIK-RUZDIDTESA-N	502.575	3.164	0	40	KGAB	
Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)c1C	12710166	FDZWDAOXRZSYPJ-QNGWXLTQSA-N	527.643	3.201	0	40	KGAB	
COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCC1)c1ccc(C)o1	12714658	ZZTHTULFZOLJCK-NRFANRHFSA-N	511.604	3.490	0	40	KGAB	
Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1S(=O)(=O)N1CCOCC1	13135896	QPTGVYHGVNPVQP-LJQANCHMSA-N	506.024	3.160	0	40	KGAB	
COc1ccc(C(=O)c2ccccc2)c(OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1	13149912	ZXHOJIABNHNTTA-UHFFFAOYSA-N	508.596	3.147	0	40	KGAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccccc2F)CC1	20081042	CVKPWNRIFBTDIR-DEOSSOPVSA-N	519.581	3.439	0	40	KGAB	
COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	22321915	RMWLTWAUSHIGEM-IBGZPJMESA-N	516.641	3.480	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	44848110	JBGCOMWRRGVCIC-QFIPXVFZSA-N	519.689	3.084	0	40	KGAB	
CCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)sc(C(=O)N(C)C)c1C	66139280	ZEMRUBLCJDJZJH-UHFFFAOYSA-N	591.539	3.187	0	40	KGAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)c2C(N)=O)C1	97963566	YAQDKDZBXDCZMV-OAHLLOKOSA-N	534.660	3.035	0	40	KGAB	
CN1C(=O)N(C)[C@@]2(c3ccccc3)Nn3c(s/c(=C\c4ccc(Br)cc4)c3=O)=N[C@]12c1ccccc1	97968611	HEZFZRZDWSGYCE-KYDOHJILSA-N	560.477	3.381	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5cc(C)ccc5C)c4n3)CC2)cc1	100445896	NLKYTGUKRKLEGI-UHFFFAOYSA-N	535.630	3.119	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	105873471	OURDCJYTHKCLAL-SXYIDQFDSA-N	610.685	3.456	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	222591387	LHXLJCJSXJHSCW-IBGZPJMESA-N	513.591	3.193	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1	222894219	RAXZBIWUIMLQBA-UHFFFAOYSA-N	541.695	3.164	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223062042	PKBYKSFEHLEBQM-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223255992	ZLGGIFKUYRXZAA-QHCPKHFHSA-N	520.671	3.469	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C(=O)NCCOC)c2ccccc2)cc1	223517873	APYTVOWCCSPRFB-LJAQVGFWSA-N	567.708	3.459	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	224034093	JOHQPTACUAEYJF-IBGZPJMESA-N	545.658	3.056	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225082693	CXYVBQMWQGQLQA-WOJBJXKFSA-N	506.644	3.079	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2cc(C)ccc2OC)c2ccccc2O1	226056914	FPLWUBOLVNSLBZ-XMMPIXPASA-N	540.594	3.175	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H]2[C@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@@]2(C)O4)cc1	245230521	TXRSHIDRZUWVSK-DVQRBSOVSA-N	531.653	3.215	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	260764686	UVRBTVLKHAIORT-QGZVFWFLSA-N	526.055	3.065	0	40	KGAB	
CCOC(=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	408686652	NJCOOFDKIWCYPN-DAQNBYSMSA-N	502.523	3.360	0	40	KGAB	
O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	409027932	GLVUDERLOQBUEZ-LJAQVGFWSA-N	618.737	3.319	0	40	KGAB	
CC(C)c1nnc(CCC(=O)N2CCC3(CCCCNC(=O)c4ccccc4OC[C@@H](C)NC3=O)CC2)o1	643561083	ZSZYNLKHPJJGLU-HXUWFJFHSA-N	525.650	3.232	0	40	KGAB	
CCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	3300245	CJWOIBOMGZMCBH-UHFFFAOYSA-N	540.550	3.231	0	40	KGAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1	6904109	MKNLCIONLUAOLH-IRPSRAIASA-N	555.635	3.326	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccccc4)c(C)c3)CC2)cc1	10112122	POSPYFZUBYHOQK-UHFFFAOYSA-N	513.641	3.251	0	40	KGAB	
O=C(COC(=O)C1=NN(c2ccccc2)C(=O)CC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	12658403	VEXLXIBPYDTCMW-UHFFFAOYSA-N	504.465	3.207	0	40	KGAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)c(C)c1	12711243	QOQFEAZEGLMHRL-MGPUTAFESA-N	513.645	3.186	0	40	KGAB	
Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1	19940975	LFLXKYFZWFCBCO-FNZWTVRRSA-N	517.609	3.361	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@@H]1c1cccc(OC)c1	103904399	BLBCBOJKDGGWIH-GKKFRVOYSA-N	580.666	3.135	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccc(Cl)cc2)cc1OC	113633197	LLEKRLOUEUIITO-UHFFFAOYSA-N	608.138	3.394	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccc(F)cc2)cc1OC	113935531	TWRUHROMKZRLOZ-UHFFFAOYSA-N	554.600	3.475	0	40	KGAB	
Cc1ccc(C[C@]2(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)NC(=O)N(c3ccccc3)C2=O)cc1	136921572	YDSAOZHTEJCPJE-BURCIIJTSA-N	510.594	3.088	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222674449	GPRIALUMPUMLET-AWEZNQCLSA-N	512.415	3.081	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	222832272	POUOXKUOVUGQDC-LJQANCHMSA-N	513.591	3.193	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222985527	SIHZCWCZFHGBQX-IBGZPJMESA-N	510.454	3.077	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223701988	MSXQVHDAUZVVRM-JOCHJYFZSA-N	509.619	3.495	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223769703	JBPWWXSEMXDXGM-SANMLTNESA-N	563.676	3.396	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223882715	VEPIYXXNCKPWDP-IBGZPJMESA-N	507.628	3.324	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224399369	LXDLXCNIPBRYHP-QHCPKHFHSA-N	536.645	3.444	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224719735	WSXQBHMUSYCFHW-KRWDZBQOSA-N	580.501	3.420	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1)c1ccc(I)cc1	224722714	NAALZGRJXAQSKP-UHFFFAOYSA-N	502.374	3.033	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225257383	NYARUIQQWZJLFO-QGZVFWFLSA-N	550.475	3.317	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	225582146	QLXAFGIWMSEQIO-INIZCTEOSA-N	514.019	3.196	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260733581	KJBJXZKDGMKWDQ-QGZVFWFLSA-N	526.055	3.065	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCCC2)cc1	260813721	TVFIRKWVTJTJSL-HXUWFJFHSA-N	548.681	3.313	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	260885824	CLVPOQHGVUPDNW-CYFREDJKSA-N	519.664	3.192	0	40	KGAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	408604016	GRVWYCBQYWHIAF-UHFFFAOYSA-N	541.626	3.304	0	40	KGAB	
COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)N(C)c5ccc(Br)cc54)c(=O)n32)c1	409115780	HGFUQLCCPWHSEQ-AYWGPLOBSA-N	612.502	3.313	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	409164826	OILZCRRVXWXVFN-FSFYKJEYSA-N	626.131	3.470	0	40	KGAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)O)c(I)c2)C1=O	409237088	IWEPJOYHGXJARR-RQZCQDPDSA-N	675.217	3.453	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)c(OC)c3)C2=O)o1	409401360	XHCZUSFBFCTJQA-YBFXNURJSA-N	506.467	3.445	0	40	KGAB	
CN(CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C)C(=O)CCCn1cccn1	643559636	VRUSFTBROKRQJL-DEOSSOPVSA-N	511.667	3.454	0	40	KGAB	
COc1ccccc1OCCCNCC(=O)N1CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(=O)c2ccccc2F)C[C@H]1CC(C)C	643586649	JPPNMUIEACJDIF-FBZMULEYSA-N	661.812	3.126	0	40	KGAB	
O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)OCc1cc(=O)oc2cc3c(cc12)CCC3	3378441	SJWBBMBCIDJFFV-UHFFFAOYSA-N	503.338	3.178	0	40	KGAB	
CCOC(=O)c1cn([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)nc1N	5124487	XPOGVBWLJMTJRZ-QALYSUAOSA-N	627.606	3.208	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)N1CCN(c2ccccc2F)CC1)OCO3	6446407	DVFKBIOWVZINDO-MHZLTWQESA-N	539.571	3.342	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3cccs3)nn2C)c1	8635434	REQLHZWTRLUETO-SCTDSRPQSA-N	502.662	3.322	0	40	KGAB	biogenic,in-vitro
Cc1ccnc(SCCCn2c(N3CCC(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1	9012404	UAEBYJBTOIILCY-UHFFFAOYSA-N	505.648	3.163	0	40	KGAB	
COc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCc3ccccc3)c(=O)c3ccccc32)cc1	9617136	RPWDQHHDRMLGOX-UHFFFAOYSA-N	528.609	3.340	0	40	KGAB	
CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)nn12	14273855	ZMDMYJLJULZEPT-UHFFFAOYSA-N	512.617	3.246	0	40	KGAB	
COc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1ccc(C)cc1	22362543	ODVFXGBTHSLIMY-IBGZPJMESA-N	516.641	3.480	0	40	KGAB	
CC(C)(C)C(=O)OC[C@H]1O[C@@H](N)[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C	33914654	IPRZVEFFDTWBGV-RSJGLCBASA-N	515.644	3.133	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	59418415	XNJKGJOVSNXQGA-IGSWSUAKSA-N	508.596	3.214	0	40	KGAB	
CCN(CC)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N([C@@H](C)C(=O)O)C(=O)[C@H]45)[C@H]23)cc1	101175084	NICFSLOKLZZXOT-BANQVKRASA-N	527.668	3.229	0	40	KGAB	
Cc1ccc(N(C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)nc1	106390464	VSTVJARROIDGDQ-UHFFFAOYSA-N	576.566	3.367	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	222527351	OHGMAOJLQBNPLX-FDDCHVKYSA-N	507.628	3.322	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223431817	YLJPOQQHNPGSQE-QFIPXVFZSA-N	506.644	3.161	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223508781	ICTYYSUMSYGEQT-NRFANRHFSA-N	509.628	3.444	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223544568	YHGKJSOAZSHSFB-OAQYLSRUSA-N	531.675	3.338	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223704567	YLEKNSQXPVWUIL-OAHLLOKOSA-N	577.872	3.264	0	40	KGAB	
Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCc2nc(-c3cccc(Br)c3)no2)s1	225711440	MAJLCSIKFSFOPD-UHFFFAOYSA-N	535.405	3.390	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261058017	NERYJIXTOPUDQU-ROUUACIJSA-N	540.082	3.455	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)c1	408678877	JCZUBIQWRLKLJJ-UHFFFAOYSA-N	506.602	3.021	0	40	KGAB	
CS(=O)(=O)CC[C@@H](C(=O)OCc1ccccc1)N1C(=O)c2ccc(C(=O)OCc3ccccc3)cc2C1=O	409177433	AMVAFPNDAOONRQ-DEOSSOPVSA-N	535.574	3.186	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N(Cc1ccc(OC)cc1)Cc1ccco1	6239115	OVGKJLZLQQWMHJ-AREMUKBSSA-N	544.568	3.283	0	40	KGAB	
COc1ccc(OC)c([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)c1	6924641	SPHVSATUZVDODJ-JOCHJYFZSA-N	541.605	3.427	0	40	KGAB	
CCOC(=O)c1ccccc1NC(=O)CSc1ccc2nnc(CCNC(=O)c3ccc(C)cc3)n2n1	9578487	LNIRIAMPONWZDM-UHFFFAOYSA-N	518.599	3.313	0	40	KGAB	
CCOC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)sc2c1CC[C@@H](C)C2	13139876	PJUHXAKHKFWCFH-CQSZACIVSA-N	510.609	3.462	0	40	KGAB	
O=S(=O)(c1ccccc1F)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1	15907253	FNQHDVJITZBDDD-HNNXBMFYSA-N	502.959	3.336	0	40	KGAB	
C[C@H]1C[C@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)C1	20051028	FJJZUMNXQCCKIS-OALUTQOASA-N	514.530	3.475	0	40	KGAB	
O=C(c1ccc(N2CCCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	32784623	QMTKKMXZWGHDDT-UHFFFAOYSA-N	506.422	3.113	0	40	KGAB	
O=C(O)C[C@H](NS(=O)(=O)c1cc(S(=O)(=O)N[C@H](CC(=O)O)c2ccccc2)c2c3c(cccc13)C(=O)N2)c1ccccc1	97985276	NRAXCCYXGIVKJI-FCHUYYIVSA-N	623.665	3.394	0	40	KGAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1	102938023	XAOXIGZFLYYAKN-UHFFFAOYSA-N	585.582	3.485	0	40	KGAB	
CCCCN1C(=O)C(=O)N(CC(=O)Nc2sc(Cc3ccc4c(c3)OCO4)c(C)c2C(=O)OCC)C1=O	103123217	XLISADVAZBVSKU-UHFFFAOYSA-N	529.571	3.082	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(Br)c1	108876835	HXTDWSNZNPRGJI-UHFFFAOYSA-N	530.466	3.028	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	216316714	QDZWDEQNGBWSPD-CYBMUJFWSA-N	538.475	3.482	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222508701	FPZGATQIQDOKGS-AWEZNQCLSA-N	516.845	3.032	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222856739	UFKVNIWHCQBCBF-INIZCTEOSA-N	506.024	3.207	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	222892083	WTSSBTGOFKEYHY-OAQYLSRUSA-N	509.628	3.451	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224695869	XZQSZUWBRUKDFO-SFHVURJKSA-N	522.618	3.054	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	224809312	XIIWGGNIXIQGFZ-UHFFFAOYSA-N	512.632	3.239	0	40	KGAB	
COc1cccc(OCCNC(=O)CCCN(c2ccc(Br)cc2F)S(C)(=O)=O)c1	224893992	ZTXDEFKWBQVDBI-UHFFFAOYSA-N	503.390	3.338	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224900096	IKDNJKNZCNQNKE-DEOSSOPVSA-N	561.701	3.202	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225005765	RXXFHNMLNDGTOF-SFHVURJKSA-N	525.618	3.463	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225358380	DWPHYIHGYHFLFZ-QZTJIDSGSA-N	510.056	3.447	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225541846	KYPCLGOHQPNBNQ-SFHVURJKSA-N	510.056	3.447	0	40	KGAB	
CNc1nc(-c2ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c3cc(OC)ccc3OC)c2)cs1	226056923	DLXBTKIHNYWKRF-UHFFFAOYSA-N	506.606	3.137	0	40	KGAB	
COc1cc([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)ccc1O	248251485	JASCCSNAPRXDQW-ACSBBYDPSA-N	544.651	3.123	0	40	KGAB	
COc1cccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260727256	IURQAVSXHNASGX-OAQYLSRUSA-N	503.665	3.226	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C(\Sc2nnc(C)o2)C(=O)O)cc1OC	408632103	VUYYBNFONVMUKS-QPEQYQDCSA-N	520.301	3.151	0	40	KGAB	
COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)cc1	408651238	CTIYMBMJVKSTQW-MRXNPFEDSA-N	503.349	3.387	0	40	KGAB	
O=C(CN1C(=O)N/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O)Nc1ccc(N2CCOCC2)cc1	408960626	NHZMUPZFDHSLQG-UQQQWYQISA-N	556.575	3.332	0	40	KGAB	
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]1c1ccccc1OC	409105214	HQFKMHAMXZZGSQ-BLJGQIRFSA-N	691.544	3.189	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OCC(N)=O	409197616	KHMBZXNBYLBJAY-GRSHGNNSSA-N	501.586	3.346	0	40	KGAB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2	524728997	HIHNMCOMSIMZIS-DDPIJVRDSA-N	533.625	3.465	0	40	KGAB	biogenic
COC(=O)c1ccc2c(=O)n(NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)c(SCC=C(C)C)nc2c1	1889264321	IXQJOZYZSCNCJY-HXUWFJFHSA-N	520.611	3.360	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5439789	CGWLEHHVLHZSGZ-NPVSZXFSSA-N	595.630	3.381	0	40	KGAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc3ncccc3c2)c1	6176927	XZHNMSACTRLJKK-YKSBVNFPSA-N	560.636	3.064	0	40	KGAB	
CC(C)C[C@H](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]12	8964498	YNIFGNHTUBRHLX-QWTBPSOFSA-N	507.580	3.267	0	40	KGAB	
COc1cc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccccc3Cl)c2=O)cc(OC)c1OC	9616050	PRDFBMMTMKJXOV-UHFFFAOYSA-N	509.946	3.148	0	40	KGAB	
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)c1	12473256	PIIUPFXPUJKINC-AVRDEDQJSA-N	525.606	3.263	0	40	KGAB	
CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	12486732	RZQYEDXCRJEOCT-ZEQKJWHPSA-N	505.571	3.478	0	40	KGAB	
CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1	13165203	IMIXFMDJBRZFBH-UHFFFAOYSA-N	502.998	3.220	0	40	KGAB	
COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCN2CCN(CCO)CC2)cc1	22930887	SEVWQVZRKMZFJP-XMMPIXPASA-N	515.452	3.135	0	40	KGAB	
COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C[C@H](O)c4ccccc4)CC(=O)N32)cc1	33742694	QJIPBLDBFJECMF-CERRFVOPSA-N	509.562	3.373	0	40	KGAB	biogenic
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccccc3)CC2)c1	36390551	UQRDMTBGBXZLSS-RUZDIDTESA-N	505.640	3.178	0	40	KGAB	
CCN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl	39985441	HJJCXXLPWSBING-UHFFFAOYSA-N	514.431	3.077	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC	59433132	LBGYBAUCVPHLHU-WLGHQHAYSA-N	508.596	3.214	0	40	KGAB	
CCc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	59780971	KCUAHXPNWDHUBT-GDLZYMKVSA-N	553.707	3.312	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccc(F)cc2)cc1	59837757	MGMUKAXFLNXJES-UHFFFAOYSA-N	559.685	3.426	0	40	KGAB	
COc1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)cc1S(=O)(=O)N1CCCCC1	59852395	RBGHJPTZGDJOMT-UHFFFAOYSA-N	535.688	3.438	0	40	KGAB	
COC(=O)Cn1c2c(sc1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)CC(=O)N2c1ccc(F)cc1	66089722	QZAJUEAJTZUTDV-INIZCTEOSA-N	502.520	3.448	0	40	KGAB	
CCCc1nn(-c2nc3ccccc3[nH]2)c(O)c1[C@H]1CC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1=O	100069208	CZYFKAXREGOESR-OAHLLOKOSA-N	505.531	3.480	0	40	KGAB	
COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)c1	100337776	JUDQHISWIJZTNS-SMSORMJASA-N	585.617	3.441	0	40	KGAB	
COc1ccc([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)cc1OC	100872258	MGJGEPWBAAEUCU-UCGAIIRZSA-N	558.678	3.426	0	40	KGAB	
Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)N1CCCCCC1	103049255	MHVMJEGZPIFUOZ-UHFFFAOYSA-N	549.715	3.152	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	105497660	JBOYNIWGRGCEBC-CBYYHRJHSA-N	538.622	3.223	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222422544	YVKNPSVEFIRPNH-NRFANRHFSA-N	599.706	3.388	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223002616	RZAJTWACLXWWAH-QGZVFWFLSA-N	540.480	3.167	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223269804	YKEJMUGGGIDOLM-OAQYLSRUSA-N	520.671	3.389	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223593955	DJJNLSYQQQFWEI-HSZRJFAPSA-N	506.644	3.162	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223828473	OMQUAERWUJGNBO-QGZVFWFLSA-N	524.039	3.168	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224272079	GZMRZWHYWLZZQU-SFHVURJKSA-N	520.051	3.454	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1	224380878	YYFUQTLGCPHANA-UHFFFAOYSA-N	556.106	3.108	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224541922	ZUMOSOYSDJUVDP-VWLOTQADSA-N	531.675	3.336	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224790893	ZAVPVYQVGVVAHE-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225148517	UZVOAXBPOUVJLS-SFHVURJKSA-N	540.082	3.457	0	40	KGAB	
COC(=O)CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)s1	225415752	DXFZHXTUAWEJCO-UHFFFAOYSA-N	541.445	3.015	0	40	KGAB	
CCCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3OC)ccc21	225731562	GPDWKQHGHSLFFR-UHFFFAOYSA-N	525.674	3.457	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C(=O)NC4CCCCC4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)c1	231619752	YWMHZVGITHZNFN-PNCDZSTESA-N	507.631	3.298	0	40	KGAB	
CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CCCN(S(=O)(=O)c3cccc(F)c3)C2)CC1	257323623	WLEGPUJDWRYRTF-RUZDIDTESA-N	524.058	3.493	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(F)cc3)Oc3cc(C)ccc32)cc1	260853167	VNQJGCPQQXRHMU-XMMPIXPASA-N	500.548	3.294	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1	260939872	ZXMZJKQEYMUXOZ-HSZRJFAPSA-N	516.708	3.414	0	40	KGAB	
O=C(COc1ccc(N2C[C@H](C(=O)NCCCN3CCOCC3)CC2=O)cc1)Nc1cc(Cl)cc(Cl)c1	408577963	JQJOXWLKIOKDGR-GOSISDBHSA-N	549.455	3.202	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409029935	DEWFYCBMMLPROD-SCRHHBKZSA-N	582.700	3.471	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	409165584	ZWFHLFCOPFDJMV-FJSZTYFPSA-N	605.713	3.207	0	40	KGAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409391068	XTIGOQVHIJYKMN-NXLSWJSLSA-N	531.634	3.324	0	40	KGAB	
CC(C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCCc2ccccc2)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)NC1=O	643568129	KVCOCUYWNKUEPA-RDLJJFNOSA-N	584.717	3.185	0	40	KGAB	
CC(=O)O[C@H]1C=C[C@@](C)(O)C(=O)[C@H](C)CC=C[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123	936069298	NAIODHJWOHMDJX-IVYJPTPDSA-N	507.627	3.061	0	40	KGAB	in-vitro
Cc1ccccc1CN1CCC2(CCOc3cc(-c4cccnc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1	1548889600	HYBRAPCCYKPOBP-SXOMAYOGSA-N	576.719	3.114	0	40	KGAB	
COc1ccc(N2C[C@@H](C(=O)OCCN(C3=NS(=O)(=O)c4ccccc43)c3ccccc3)CC2=O)cc1	1462439	YECUCUWSPABVGG-IBGZPJMESA-N	519.579	3.247	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	6134152	RWEPJRPKYCLGTL-JYFHCDHNSA-N	533.608	3.143	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2	6462136	RGQMPIPIZVEOJR-HXUWFJFHSA-N	527.603	3.190	0	40	KGAB	
CC(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	8952718	RMLQDOVGEFRCIP-IPJJNNNSSA-N	502.656	3.156	0	40	KGAB	biogenic
COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N(Cc1ccccc1)Cc1ccco1	19973402	QRAQBJNUOVGUQI-VWLOTQADSA-N	514.542	3.275	0	40	KGAB	
O=C(CN1CCN(CC(=O)Nc2ccc(Br)cc2)CC1)Nc1ccc(Br)cc1	23356466	UYAZYZOGUGOCLQ-UHFFFAOYSA-N	510.230	3.406	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1OC	59929440	XYIOIZVDFMOXEE-SPNSGGJLSA-N	549.693	3.451	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2Cl)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)c1N	100275661	NIDCGYGKBKWUMA-UWJYYQICSA-N	546.024	3.296	0	40	KGAB	
CC(C)(C)c1ccc(Cc2nnc(SCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)[nH]c2=O)cc1	102912478	IKQWGJZSBBEBGF-UHFFFAOYSA-N	576.144	3.332	0	40	KGAB	
COc1cccc(NC(=O)c2ccccc2NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)c1	103017662	RZIFZRYMRAZUNB-UHFFFAOYSA-N	536.610	3.053	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@@H]1c1ccc(F)cc1	103904648	ACUWIJDTLYEXNP-QEYQTOMISA-N	568.630	3.265	0	40	KGAB	
COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)cc1OC	138648269	SOKUJSJJYQDPBI-CQSZACIVSA-N	568.808	3.103	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	216128268	KIUVJSFYCDARIR-UHFFFAOYSA-N	568.052	3.250	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222621499	MUKJOAIGUWQVLX-QHCPKHFHSA-N	602.507	3.330	0	40	KGAB	
CCOCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223008078	WTOKHVZDEUBJOQ-HKBQPEDESA-N	623.772	3.269	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223812164	PLRJWKXIOMNOMM-HSZRJFAPSA-N	507.628	3.324	0	40	KGAB	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)c1ccc(S(C)(=O)=O)cc1	223866709	JXBLUSDYPVWJGV-MRXNPFEDSA-N	543.505	3.272	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223883873	RVFKANBHUILKJS-LJQANCHMSA-N	535.638	3.087	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224531988	TUPRCKDIESMSOE-NRFANRHFSA-N	526.055	3.067	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225021076	ZSSISVPHZSFHLH-QGZVFWFLSA-N	526.055	3.067	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225021957	QWNLVTQQJIFBAZ-QHCPKHFHSA-N	529.659	3.438	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260808523	SSUYHPKUIMVLIL-HXUWFJFHSA-N	501.649	3.246	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	260987170	PFYKOYGJZZSQEX-QGZVFWFLSA-N	540.082	3.455	0	40	KGAB	
O=C(NCCCN1CCOCC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1	408578339	KUPYOHWJZGVBGL-SFHVURJKSA-N	518.536	3.149	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Cl)c(C(=O)O)c3)c(=O)n2[C@@H]1c1cccs1	408877440	ROZKCQJBXSOKIH-CFINBHSISA-N	503.989	3.233	0	40	KGAB	
CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)C2=O)ccc1Cl	409193504	DWSFZKAAYRADQK-QRVIBDJDSA-N	618.064	3.438	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409331416	CIIXGPGFBKMTBR-FPDADZIKSA-N	640.711	3.165	0	40	KGAB	
CC(C)Cc1nocc1CNC(=O)[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)COc2ccccc2C(=O)N1	643584133	GEJLOKPNVFAXRN-MSLLRLGPSA-N	597.757	3.474	0	40	KGAB	
COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCCCO)CC(=O)N32)cc(OC)c1OC	2153560	XMNIUZONIYFANF-HFZDXXHNSA-N	507.587	3.041	0	40	KGAB	biogenic
Cc1ccc(C)c(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nnc2-c2ccccc2Cl)c1	3378406	CHIKHZXTFDIZIY-UHFFFAOYSA-N	511.007	3.159	0	40	KGAB	
CC1(C)O[C@@H]2O[C@@H](C(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1	5226034	MOUPYPMMLSEMOS-HGVAHMTOSA-N	583.634	3.135	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2	6462280	RGQMPIPIZVEOJR-FQEVSTJZSA-N	527.603	3.190	0	40	KGAB	
CC(=O)Nc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)cc1	9519823	BGJZHSWLAYYTJF-UHFFFAOYSA-N	510.616	3.415	0	40	KGAB	
COc1ccc(C)c2sc(N3CCN(C(=O)[C@@H]4CCCN4S(=O)(=O)c4cccs4)CC3)nc12	10187116	FHBGAWXSXODUFI-INIZCTEOSA-N	506.675	3.177	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1OC)N(CCOC)C(=O)CCC(=O)Nc1cc(C)on1	12491332	QHLVWQSPRCDGAN-QHCPKHFHSA-N	518.611	3.240	0	40	KGAB	
CC(=O)Oc1cc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc(OC(C)=O)c1OC(C)=O	12600664	BTRXDSRPVHXSLT-UHFFFAOYSA-N	511.527	3.101	0	40	KGAB	
COc1cccc(CN(C(=O)c2csnn2)[C@@H](C(=O)NCc2ccc3c(c2)OCO3)c2ccncc2)c1	12872490	IYMQCUINOFRCJS-XMMPIXPASA-N	517.567	3.371	0	40	KGAB	
O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)Nc1c(F)cccc1F	13525581	CHXOZTLOUZWCOC-UHFFFAOYSA-N	504.467	3.332	0	40	KGAB	
CCOc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCc1ccccc1F	16688719	MTGPCNZXBYCFGZ-UHFFFAOYSA-N	508.348	3.051	0	40	KGAB	
CC[C@@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(CC(=O)Nc4ccccc4C)c(=O)n3c2c1	45943450	VZSFBUAUCZOSRP-LJQANCHMSA-N	518.618	3.332	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N(Cc3cccnc3)Cc3ccco3)cc2c1	57608810	WZZIIUKVTJPJOG-BVAGGSTKSA-N	527.585	3.482	0	40	KGAB	
COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccc(OC)c2OC)cc1	100337043	FBYJLZUFRVTTIG-DWACAAAGSA-N	587.633	3.305	0	40	KGAB	
CC[C@@H](c1nnnn1CCc1ccccc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	100390318	UXIAOFDWZSTKIZ-SANMLTNESA-N	559.671	3.162	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)CC2)cc1C	222578961	XLRXJQKLLAUUBX-UHFFFAOYSA-N	529.688	3.488	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](Cc2ccccc2)C(=O)NCCOC)cc1	223233658	FTMZSSJHSZMHSG-LJAQVGFWSA-N	581.735	3.329	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223962055	YJJODEVBBXBOBK-QHCPKHFHSA-N	507.628	3.324	0	40	KGAB	
CCOc1ccc(-c2noc(CN(C)C(=O)[C@@H](CC)Oc3ccc(N(C)S(C)(=O)=O)cc3)n2)cc1	224259112	SFLQEXSRGUSISU-OAQYLSRUSA-N	502.593	3.347	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)Oc3ccccc32)cc1	224401572	ZHXRROMYPZKFJT-NDEPHWFRSA-N	615.730	3.021	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	224952863	QWWZZRWRBDGBCJ-QHCPKHFHSA-N	517.692	3.473	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225021117	ZSSISVPHZSFHLH-KRWDZBQOSA-N	526.055	3.067	0	40	KGAB	
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCN(C(=O)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)CC3)n2)[nH]n1	257231659	GHSCZYGCOBVWIG-HSZRJFAPSA-N	581.766	3.432	0	40	KGAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NCc2ccccc2OC)cc1	260719762	MNEOLXFNAGTQJT-JOCHJYFZSA-N	553.681	3.199	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260999211	RKDNZYMDXZMJCC-YKSBVNFPSA-N	520.671	3.469	0	40	KGAB	
CCOc1ccc(NC(=O)c2cc3cccc(OC)c3n2NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1	408605353	JUOVYTXFRAEBPQ-UHFFFAOYSA-N	530.537	3.416	0	40	KGAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cccc1OC	408821804	ATHAIVFQMYNECK-VFHYMGCCSA-N	580.659	3.148	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408925570	SAJFZERXCATLHT-DLBLZJNESA-N	538.622	3.223	0	40	KGAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc4c(cc3Br)OCO4)c2=O)=N1	409043113	ZOIDRDXFYDMVCO-IDQDRXHYSA-N	527.396	3.290	0	40	KGAB	
CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(Cl)cc2)CN(C(=O)CCCn2cncn2)CCO1	585286620	PMJQYRDLJJCTHD-MHZLTWQESA-N	526.037	3.437	0	40	KGAB	
CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CN3CCCCCC3=O)CCO2)C1=O	643556870	QKZLJSSLVWAOPL-LJAQVGFWSA-N	513.679	3.421	0	40	KGAB	
CO[C@@H](C)C(=O)O[C@@H](C)C(=O)Oc1cc2occ(-c3ccc(OC(=O)[C@@H](C)OC(=O)[C@@H](C)OC)cc3)c(=O)c2cc1OC(=O)[C@@H](C)OC(=O)[C@H](C)OC	2060993689	PHQJSUPVZGVLNA-FTMCFMMZSA-N	744.699	3.076	0	40	KGAB	
CC(C)CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3cccs3)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccccc1	1380946	YBKMKZAFLQQONP-LVDYJJJDSA-N	507.656	3.268	0	40	KGAB	
CC[C@@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccccc3OC)C(=O)N12	2968519	NCJHRQWPIYJBIT-OXQOHEQNSA-N	507.616	3.008	0	40	KGAB	
CCCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)NCc3ccc4c(c3)OCO4)[C@H](O)CC[C@@H]2[C@]1(C)CO	4236687	ZLVQUMWIETWGHR-LWPPXWBQSA-N	504.624	3.112	0	40	KGAB	biogenic,in-vitro
CC(=O)c1ccc(NC(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccc(N(C)C)cc5)n4)CO[C@H]23)cc1	8254499	ZFWSHBVSULJHCN-CXSMSNRLSA-N	502.575	3.181	0	40	KGAB	biogenic,in-vitro
COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(C(C)=O)cc4)nn23)cc1	9578614	GSFULJRFCVBHDA-UHFFFAOYSA-N	504.572	3.039	0	40	KGAB	
COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)c(Cl)c3N2)cc1OC	13387898	HWPNJBLQCKDOEO-WMLDXEAASA-N	517.936	3.276	0	40	KGAB	
CCN(CC)CCCN1CC(=O)N2[C@@H](c3ccc(C(=O)OC)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O	16042549	DFBSTJVLBYLZSA-SQHAQQRYSA-N	502.615	3.371	0	40	KGAB	biogenic
COc1ccccc1N1CCN([C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1	19940829	QVKZHWPYAODWLC-CUNXSJBXSA-N	529.645	3.231	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)c2ccc(C)cc2)cc1OC	19955667	XXUBAIHLNXGKCD-CVKSISIWSA-N	511.556	3.056	0	40	KGAB	
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc3c(c2)OCCO3)c1	21577322	DEEUXFBWVCRRJY-UHFFFAOYSA-N	501.539	3.459	0	40	KGAB	
COC(=O)Cn1c2c(sc1=O)[C@@H](c1cc(OC)c3c(c1OC)OCO3)CC(=O)N2c1ccc(F)cc1	66089745	UVHLDFCEYKXSRF-OAHLLOKOSA-N	516.503	3.168	0	40	KGAB	
Cc1nnc(NC(=O)CSc2nnc(NC(=O)c3ccccc3I)s2)s1	97961681	UOVFQYBEKBEPNT-UHFFFAOYSA-N	518.387	3.286	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	100189645	CINMHSYRUKMUFV-CBYYHRJHSA-N	538.622	3.310	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)cc4)c(=O)n32)cc1OCC	100303379	PHXKSTNORQOKKU-CBYYHRJHSA-N	536.606	3.131	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)cc1	100337335	SEORWTVHRWOPEA-RNWIMVQKSA-N	585.617	3.059	0	40	KGAB	
O=c1/c(=C/c2cccc(Br)c2)sc2n1CN(c1ccc(I)cc1)CN=2	100850494	DTEVFZVWVTZKCH-SXGWCWSVSA-N	526.197	3.161	0	40	KGAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2cc(S(N)(=O)=O)ccc21	100872947	PPFMWKFMJAKGKT-RFBIWTDZSA-N	582.770	3.040	0	40	KGAB	
CCN(C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1C)[C@H]1CCS(=O)(=O)C1	103090066	GJVGJOQIPILCEC-FQEVSTJZSA-N	550.699	3.286	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223662658	CZYNMXYKORYWJY-GOSISDBHSA-N	524.481	3.385	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223774212	PFBJRBOGVQLQMZ-FQEVSTJZSA-N	501.649	3.246	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224875968	QQYCAFMGHDFAAQ-LJQANCHMSA-N	507.628	3.324	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	225196730	CQGCYQCWNPMIBI-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225453511	APGVBBUSYYARCG-AWEZNQCLSA-N	561.296	3.141	0	40	KGAB	
CO[C@H]1[C@@H](C)[C@H](OC(C)=O)[C@@H](C)O[C@H]1O[C@@H]1[C@H](C)C[C@](C)(OC)C(=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H]([C@H](C)[C@H](C)O)OC(=O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](O)[C@@H]2O)[C@@H]1C	604377925	NWCSGGUVCXFFLB-GSFZLETASA-N	833.022	3.360	0	40	KGAB	biogenic,in-vitro
O=C(O)CCc1ccc2c(c1)CN(Cc1cccc(CN3CCOCC3)c1)CC(=O)NCCCCCO2	643572902	OCWZNJSFDHADMB-UHFFFAOYSA-N	509.647	3.217	0	40	KGAB	
CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCCn3nccc3NS(C)(=O)=O)ccc21	643577083	DHUMMKLZMLDVDY-UHFFFAOYSA-N	532.711	3.212	0	40	KGAB	
Cn1cc(C(=O)N2CCCCC3(CCN(Cc4ccncc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)c2ccccc21	643577783	FWBSIINMPDGWON-WUFINQPMSA-N	548.684	3.137	0	40	KGAB	
CC(=O)N1CC=CCN(C)C(=O)c2cc(S(=O)(=O)NCCc3ccccc3)ccc2OC[C@H]1CC(C)C	1615190048	BMXACANOQPPRBZ-XMMPIXPASA-N	527.687	3.491	0	40	KGAB	
COc1cc([C@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)c2cnccn2)cc(OC)c1OC	920814	UVKIKGAXPXEHCY-HYBUGGRVSA-N	512.607	3.314	0	40	KGAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(N3C(=O)c4ccc(C(=O)O)cc4C3=O)c2)cc(C(=O)OC)c1	6088710	NEGVXHYEEPOTQO-UHFFFAOYSA-N	572.935	3.213	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc3ncccc3c2)c1N	6446453	CQGZQBOZGUKTKY-CVDCTZTESA-N	530.610	3.056	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N(Cc1ccccc1)Cc1cccnc1	19973407	LJSKQYIPRVHECP-AREMUKBSSA-N	525.569	3.077	0	40	KGAB	
CCOC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	38145963	RHNWWYHFBCTZAP-NEKDWFFYSA-N	593.633	3.273	0	40	KGAB	
COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(OCC(N)=O)c(OC)c2)cc1	96114971	NZQHCASYTDQQPK-ZEQKJWHPSA-N	516.506	3.206	0	40	KGAB	biogenic
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2c1CCN(C(C)C)C2	97963424	HWZWYVTZDIUQBH-UHFFFAOYSA-N	567.730	3.227	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](CCSC)NC(=O)c2cccc(C)c2)sc(C(=O)N(C)C)c1C	103059940	IFFCBUGKDMSLPU-GOSISDBHSA-N	563.698	3.277	0	40	KGAB	
O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	103101029	MNTSVBSUPSTBAA-UHFFFAOYSA-N	563.698	3.221	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n2N)c1	103104294	MQJQPPYITIJIBR-UHFFFAOYSA-N	528.582	3.439	0	40	KGAB	
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]1O	118915370	VPUNMTHWNSJUOG-OYSJBZSPSA-N	534.690	3.110	0	40	KGAB	
C[C@@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2	222683917	ZUDICZTZCXOPBF-GOSISDBHSA-N	510.568	3.302	0	40	KGAB	
COc1ccccc1CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222780527	LMYMCPQJIADQEW-JOCHJYFZSA-N	616.136	3.482	0	40	KGAB	
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223026876	QEVSFWGQTICFEC-XIFFEERXSA-N	632.827	3.492	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223210212	IVJVJKPHQUKYRX-QHCPKHFHSA-N	520.671	3.469	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223269516	IVAPOSPTXWTJIW-GOSISDBHSA-N	521.611	3.044	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223314029	PEBXPSJKMPXPTH-LJQANCHMSA-N	544.457	3.432	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223487821	IHDCQQYQXLKORN-DSNGMDLFSA-N	505.590	3.243	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223571743	MYJPMVGSKXFAOV-QHCPKHFHSA-N	584.492	3.370	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223958387	SWQHSDFLELHAHC-CQSZACIVSA-N	512.415	3.081	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224018556	SFKVVFYTHHRMME-HSZRJFAPSA-N	547.674	3.304	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224037542	WJDDYZFJFIJCBF-QGZVFWFLSA-N	538.066	3.209	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224542042	AZAUILQGYFNPTP-VWLOTQADSA-N	531.675	3.336	0	40	KGAB	
COc1cc(N(CC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)c(OC)cc1Cl	224688824	WMMVONNGBNQQAM-UHFFFAOYSA-N	510.056	3.426	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC	225159512	RRDMQYAQOYSNOT-IBGZPJMESA-N	549.665	3.475	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225180029	JERTUZPHQNTIJS-IBGZPJMESA-N	507.628	3.324	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@H](COc2ccc(C(=O)Cc3csc(-c4ccccc4)n3)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	245283695	OHDNAVPGJHLVLB-HYKJKDMVSA-N	655.678	3.446	0	40	KGAB	
CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H]1C[C@@]23C=C[C@@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@H]3C5	253505400	VEAPZCOXUZHTML-BDITYTNBSA-N	524.658	3.010	0	40	KGAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)Oc3cc(C)ccc32)cc1	260888504	PAEIHEBFWIIEOD-MUUNZHRXSA-N	599.731	3.239	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)ccc1OC	408940130	JEELSUIGVJBTDR-KXERKJKRSA-N	538.622	3.223	0	40	KGAB	
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)CNCc2ccccc2F)c1	643550728	UHJFJUZMZSPPEJ-VMKBAKGISA-N	631.786	3.162	0	40	KGAB	
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[C@@](C)(c3cc[nH]n3)C2)c1	643585159	RFUMAOOHZPRPAF-BQHHLFMMSA-N	671.880	3.010	0	40	KGAB	
CC(=O)c1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	919427	XSJFQQYPAHERQQ-UHFFFAOYSA-N	505.552	3.288	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCCC3)c3ccc(C)o3)n2)o1	12716653	IVGUHSBFUFZPOT-RDPSFJRHSA-N	510.595	3.341	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3nnc(-c4ccccc4)o3)c2)cc1	13113088	FKVAEIXWTKCKAQ-UHFFFAOYSA-N	508.512	3.342	0	40	KGAB	
Cc1cc(C)c(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)O)c(C)c1	13129019	MAZWGIMDVXMNSD-VBKZILBWSA-N	503.404	3.128	0	40	KGAB	
CCC(=O)c1ccc(OC[C@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1	23473151	DGDPDXKGMAUFMM-HSZRJFAPSA-N	515.610	3.086	0	40	KGAB	
COc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(F)c5)sc4n3)CC2)c(OC)c1	41077451	LNHMJVPWPFNJJQ-UHFFFAOYSA-N	524.578	3.324	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC	59834242	ZOANDAAAILKBDW-OAQYLSRUSA-N	542.610	3.336	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	59837664	VIPMDYSIHDFQMY-UHFFFAOYSA-N	554.065	3.237	0	40	KGAB	
NC(=O)c1c(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)sc2c1CCCC2	97982312	DCLFOYTYRRITEE-UHFFFAOYSA-N	571.633	3.093	0	40	KGAB	
COCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223010211	VVFQCVGZGFCNMT-MUUNZHRXSA-N	551.709	3.241	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223164540	XKYUJZDHXIVLKI-NRFANRHFSA-N	517.648	3.294	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223190856	MRBGVOBDSDYSLP-DLBZAZTESA-N	550.475	3.316	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223208806	LVPLCZXBEKKRQM-SFHVURJKSA-N	540.082	3.457	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	223376383	IQQLFPBDQRLYQU-RUZDIDTESA-N	509.628	3.444	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223903648	IXSCOBMURXTNPA-QGZVFWFLSA-N	540.480	3.167	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1	224212747	RFNHALHZJRCADU-UHFFFAOYSA-N	566.101	3.365	0	40	KGAB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O	224393851	KWWUCYOBOZNYDL-RUZDIDTESA-N	551.731	3.218	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224890267	OUPDQNKTJQRWMD-HSZRJFAPSA-N	507.628	3.180	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225004684	UBCNRMMNHIZJMD-HXUWFJFHSA-N	519.664	3.194	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225678973	PXCXSPHCSUIKOY-NRFANRHFSA-N	503.665	3.492	0	40	KGAB	
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3	257341550	ZKVZUTPVSXMTQD-GSVNFSBYSA-N	597.760	3.245	0	40	KGAB	
O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1ccc(N2CCOCC2)c(Cl)c1	408542493	JEWKLWAPSZUCSC-UHFFFAOYSA-N	529.066	3.320	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)CC1	408587858	CLOCUDYADNAIBO-UHFFFAOYSA-N	508.040	3.297	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408826827	LKQFFKPZDYRURH-QYAMMSNYSA-N	662.502	3.272	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409018646	NUGGQYDNXWSFSH-QTUJNPFGSA-N	617.474	3.041	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C3\C(=O)N(CC)c4ccccc43)c2=O)=N1	409162655	YFOCZZDUZHLFEF-RITGCEONSA-N	561.660	3.332	0	40	KGAB	
Cc1cc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)S(C)(=O)=O)ccc1Br	409408467	CYZJWJHMFAPMJK-UHFFFAOYSA-N	559.489	3.420	0	40	KGAB	
CCCCCC[C@@H]1C(=O)OC[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@H](C)[C@H]1OC(=O)CC(C)C	584577540	RSVRVFJQIVFLJG-OFYLTFBOSA-N	534.606	3.092	0	40	KGAB	
CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cn3ccc(C(F)(F)F)n3)CCO2)C1=O	643555829	CZQBPTQWSYSRGT-DEOSSOPVSA-N	508.541	3.153	0	40	KGAB	
CC(C)CCO[C@@H]1CN(C(=O)c2ccccc2F)CCN(Cc2cccnc2)CCCCOC[C@@H](O)[C@H]1O	643586606	XTBRYPBVBXFEBN-JCYYIGJDSA-N	531.669	3.129	0	40	KGAB	
COc1ccccc1C(=O)NC(=O)C[C@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1c(C)cc(C)cc1C	1086634	LQNBNFVBDSUBHP-QFIPXVFZSA-N	521.595	3.483	0	40	KGAB	
COCCNC(=O)c1ccc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(NC(=O)c2ccc(OC)cc2)c1	3013450	QZQBYYOJWMNNON-KNQAVFIVSA-N	516.598	3.109	0	40	KGAB	
COc1ccc(CCN2C[C@H](C(=O)OCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)CC2=O)cc1OC	13011576	QOBSWGGPUZVXTD-OAQYLSRUSA-N	520.586	3.079	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	19940326	ZFHMESOFPBKXCG-JYFHCDHNSA-N	517.609	3.361	0	40	KGAB	
CCCN1CCN([C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1	19941661	KGAMCBDTNRHNEN-SANMLTNESA-N	501.635	3.305	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)cc1	59837949	ITPRSQWXROLDNO-UHFFFAOYSA-N	608.138	3.190	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	59922792	UPCVGSLUEPFPCX-UHFFFAOYSA-N	595.671	3.372	0	40	KGAB	
CC(=O)OC[C@H]1O[C@H](OC(=O)Cc2ccccc2)[C@H](NC(=O)c2ccc(OCc3ccccc3)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	79204494	IGGWFPXBYOKOBE-JCTOGQLXSA-N	633.650	3.301	0	40	KGAB	biogenic
O=C(CCCCCN1C(=O)c2ccccc2C1=O)N1CCOCCOCCN(C(=O)CCCCCN2C(=O)c3ccccc3C2=O)CCOCC1	150368275	AUDSWBHBHIKFGE-UHFFFAOYSA-N	704.821	3.420	0	40	KGAB	
O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	216488141	YLNAIXCJCRMFMA-UHFFFAOYSA-N	539.570	3.231	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	222549459	TULFAOLRSWWEKS-UHFFFAOYSA-N	523.677	3.281	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)(C)C	222703665	QNDWFFRVNLBCJL-IBGZPJMESA-N	506.644	3.079	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223295310	ZIQQBOWFUVVACU-MVSFAKPFSA-N	607.729	3.152	0	40	KGAB	
CSc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1C(=O)N1CCCCCC1	224239391	NOTUVMWSWZDYJT-UHFFFAOYSA-N	555.744	3.032	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225145911	CELJXMSQOFUSIW-ZWKOTPCHSA-N	510.056	3.447	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225359803	KCWJYKPSTFSGFT-VQTJNVASSA-N	519.664	3.110	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225397424	DJIOLCSGMMRKMH-LJQANCHMSA-N	558.056	3.470	0	40	KGAB	
CCN(CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(OC)c(C)c1	260734431	IEMJLKRQRSXJMP-AREMUKBSSA-N	537.638	3.125	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	260997374	DQPKDVCZNNDGAC-ROUUACIJSA-N	527.062	3.424	0	40	KGAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3F)c(OC)c2)C1=O	408548332	GMIVFMAVSPFMKJ-LZYBPNLTSA-N	540.285	3.084	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1I	408549856	AJDKBWJDWZQLGH-OQLLNIDSSA-N	670.263	3.496	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2ccc(C)cc2)cc1OC	408621890	PVZWFHAQEKGAOV-UHFFFAOYSA-N	524.599	3.037	0	40	KGAB	
COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cc(Cl)c(Br)cc2C)CC1=O	408660055	UMMQNPBOYBACNW-CYBMUJFWSA-N	568.808	3.103	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OCC	408956187	ZBZJJZJVGXPJCK-RLFCKUQXSA-N	601.077	3.411	0	40	KGAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n21	408959452	ZRTUZJFANYNEKQ-AXADVEHHSA-N	601.475	3.421	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)cc1	409109333	BTYLWEZARHSBLA-OKAHBUAWSA-N	551.624	3.291	0	40	KGAB	
O=C1OCC[C@H]1Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1cccc(Cl)c1	2621762	AFXVAMRNDIJUSC-LJQANCHMSA-N	521.020	3.016	0	40	KGAB	
CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1	6878325	BKLRCNLVXHCVJI-UHFFFAOYSA-N	605.764	3.444	0	40	KGAB	
CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2c1CCN(C)C2	9414061	FYJDTLQRZWHORC-HZPDHXFCSA-N	504.678	3.015	0	40	KGAB	
CCOCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(=O)c1ccccc1	9601397	GICUDPZTALBPGT-MUUNZHRXSA-N	531.609	3.458	0	40	KGAB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)NC(=O)c3ccc(OC(F)F)cc3)cc2)C1	12541345	JYKBORBLUPYODO-HOTGVXAUSA-N	524.542	3.068	0	40	KGAB	
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N[C@H](C)[C@H](O)c4ccccc4)ccc3OCC)nc12	16034936	ZKVRMCFRPFXFQM-GYCJOSAFSA-N	525.631	3.075	0	40	KGAB	
Cc1cc(C)c2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1	19940976	LFLXKYFZWFCBCO-FQRUVTKNSA-N	517.609	3.361	0	40	KGAB	
COc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2cc1OC	19941026	ZCWZRHHQJOCJJI-UHFFFAOYSA-N	528.650	3.283	0	40	KGAB	
O=C(COc1ccccc1)NC(=S)Nc1c(I)cc(I)cc1C(=O)O	100008313	NWIZGKTXUYHIET-UHFFFAOYSA-N	582.157	3.486	0	40	KGAB	
CC(=O)N[C@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	100468896	PLWLPSJYDDHJGR-OAQYLSRUSA-N	533.519	3.000	0	40	KGAB	
CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC1)(C3)C2	102645642	SUBPFXUHVZMDSO-YUOVDFJASA-N	513.582	3.013	0	40	KGAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CSc2nnc(N)s2)c1	102919132	GDXNULLVHJIHKE-UHFFFAOYSA-N	542.064	3.263	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@H]1c1cccc2ccccc12	104230641	YECUKQPCOXNICM-OLIAQGHGSA-N	542.661	3.296	0	40	KGAB	
Cc1c(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c(=O)n(-c2ccccc2)n1C	113947613	HJRKJLLXTOKXKM-UHFFFAOYSA-N	521.014	3.457	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222474989	HFJFLFLBBXOXKT-WMZHIEFXSA-N	547.674	3.302	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222658209	VETKHNKUQNEIIO-LJQANCHMSA-N	517.648	3.294	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	222833593	OTCJNTXIRBQAGC-HXUWFJFHSA-N	525.627	3.062	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	222925702	SIELUWIQINAQRA-RUZDIDTESA-N	509.628	3.444	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	222925959	CEMLWLKWOBLIOA-DEOSSOPVSA-N	539.654	3.453	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223437980	RCFNPWQGKZNGOL-LJQANCHMSA-N	516.447	3.321	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223445841	MSWJVHQFCZLUSI-SFHVURJKSA-N	601.507	3.399	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCOc1ccccc1C(C)(C)C	223736937	ZVMJFUJLOTXBRN-UHFFFAOYSA-N	504.649	3.141	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224030656	AHVCYKGGIRGPFM-IBGZPJMESA-N	529.659	3.140	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225373155	NWSOHFGBZIIOLS-NRFANRHFSA-N	540.082	3.457	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225503319	MOXKUQGWMOEPNT-SFHVURJKSA-N	510.056	3.365	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1	225996775	RXZSLFWLOIVCFY-UHFFFAOYSA-N	501.630	3.075	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2OC)C1	408596976	VKYUDRGCJTXSPS-AWEZNQCLSA-N	526.995	3.192	0	40	KGAB	
O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Br)cc1	408690895	XBGNXDXHWCSXOO-AVDACDSBSA-N	523.383	3.349	0	40	KGAB	
COc1ccc(-c2nnc(CN(C)C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)o2)cc1OC	408714866	XWFCGRAIZFPMJX-SFHVURJKSA-N	520.995	3.219	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3C)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037724	YQOZITSAXPWTNA-LKWZWFHSSA-N	580.659	3.066	0	40	KGAB	
O=C1C[C@@H](C(=O)NCCc2c[nH]c3ccccc23)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N1	643580763	QEAWDGUQYBZPIA-KVBYWJEESA-N	744.849	3.075	0	40	KGAB	
CC(=O)O[C@H]1C=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]2[C@@H](O)C(C)=C(C)[C@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]123	1529050375	NAIODHJWOHMDJX-WHEHQWROSA-N	507.627	3.061	0	40	KGAB	
COc1ccc(CCNC(=O)[C@@H]2Cc3cc(NC(C)=O)ccc3N3C[C@H]4C[C@H](c5cccc(=O)n5C4)[C@H]23)cc1	1547138988	JBIRELLIOPGNDL-ZWOLDIPCSA-N	526.637	3.339	0	40	KGAB	
CCOc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)cc(OCC)c1OCC	2723553	AUFQMLAHNYCHIJ-UHFFFAOYSA-N	504.565	3.435	0	40	KGAB	
NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)c1cccs1	4277863	FMZAEINROSIHFA-SFTDATJTSA-N	511.648	3.047	0	40	KGAB	biogenic,in-vitro
C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	6132340	DUZSJHNBESPJMM-KRWDZBQOSA-N	508.552	3.393	0	40	KGAB	
O=C(C[C@@H]1C(=O)N(CCN2CCOCC2)c2nc3ccccc3n21)Nc1cccc(OC(F)(F)F)c1	39964044	KZKWCTNFZLTVHC-HXUWFJFHSA-N	503.481	3.184	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2)cc1C	59838778	AYVCVWPXNMUOFJ-HSZRJFAPSA-N	563.742	3.285	0	40	KGAB	
COc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(Cl)c(OC)c3)CC2)ccc1Cl	95945979	JUJGCLOAYNNZQR-UHFFFAOYSA-N	509.433	3.096	0	40	KGAB	
CN(C)S(=O)(=O)c1cccc(COC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2S(=O)(=O)c2ccccc2)c1	97134118	ZKGBDWFNNWFJOG-OIBXWCBGSA-N	506.646	3.002	0	40	KGAB	
CC(C)[C@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]21	101496618	HANAGORMTIXFTG-NULUGNBJSA-N	520.545	3.075	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)c1cc(C)n(C[C@H]2COc3ccccc3O2)c1C	103099463	ZYCQWCRPPTZSRQ-QFIPXVFZSA-N	568.648	3.314	0	40	KGAB	
C[C@H](Sc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	103137513	PLGYFAXMZOQXIF-LBPRGKRZSA-N	520.596	3.356	0	40	KGAB	
CN1O[C@@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@H]2[C@H]1c1coc2ccccc2c1=O	106344415	BEXYXJIGSNKGHN-SCTDSRPQSA-N	522.867	3.244	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222526354	QQWQPALHUYYHTB-DENIHFKCSA-N	519.664	3.192	0	40	KGAB	
COc1ccc(C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1S(=O)(=O)NCc1ccccc1	222906369	GIQDEVQOQZXKQR-UHFFFAOYSA-N	514.600	3.472	0	40	KGAB	
CC[C@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223882318	LQBGKYMWOPQAKQ-IFXJQAMLSA-N	503.042	3.174	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223907373	IGKXSJDJJSOLLB-OAHLLOKOSA-N	544.457	3.432	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224495757	WMSQQXJNCUQBLM-NRFANRHFSA-N	503.665	3.002	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224512281	KAWLEIZSDOLZHM-JOCHJYFZSA-N	545.702	3.236	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225241710	BIKUZVSKFOGBEX-HXUWFJFHSA-N	524.039	3.168	0	40	KGAB	
COc1ccccc1N(CCCC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260710290	CFMFMWGCKQHXEK-OAQYLSRUSA-N	503.665	3.492	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260902830	FCAXPMOBUZEUJD-YADHBBJMSA-N	545.702	3.379	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260915886	GCQWCOBWNGMDLO-YKSBVNFPSA-N	561.701	3.345	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	260980922	OBEXFLGLOOKJMA-REWPJTCUSA-N	531.675	3.336	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	261003410	SBWNYTDPNJMTNJ-YKSBVNFPSA-N	503.665	3.492	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261016097	VGQFUSJIMDERMY-IRXDYDNUSA-N	524.039	3.167	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	261028063	WUDLUEPYFRKVNH-REWPJTCUSA-N	520.671	3.469	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408824016	PBFBNDBXFMYONV-QTQKINJDSA-N	566.632	3.058	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Cl)c(C(=O)O)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408865653	BRKQBEDQEVNUAB-ZRELAVNMSA-N	558.012	3.188	0	40	KGAB	
CCOC(=O)COc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408932190	BNFQVHRIRBFTSB-ZFWDJNJRSA-N	631.103	3.419	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409030207	CMDOBVUJTRKLPJ-YCLJBNKMSA-N	703.564	3.063	0	40	KGAB	
O=C(CN1C(=O)S/C(=C\c2ccc(I)o2)C1=O)Nc1ccc2c(c1)OCCO2	409207074	OGVGBBHVPMVHID-ZSOIEALJSA-N	512.281	3.330	0	40	KGAB	
Cc1cncnc1[C@H]1CCCN(C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)C1	643558340	IXFOZUGTZYUWDJ-VWLOTQADSA-N	519.690	3.495	0	40	KGAB	
CC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@H]2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O	1528998194	ZVTDLPBHTSMEJZ-QZRNJXITSA-N	731.844	3.144	0	40	KGAB	
O=C(CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccc(F)c(Cl)c1	2037879637	IRAUJEHNNGYWEZ-HHHXNRCGSA-N	529.012	3.385	0	40	KGAB	
COC(=O)Nc1ccc(O[C@@H](C)C(=O)OCCOC(=O)[C@H](C)Oc2ccc(NC(=O)OC)cc2)cc1	2061000123	NFYIKYPKATUKFY-HOTGVXAUSA-N	504.492	3.364	0	40	KGAB	
COc1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(Cl)cc2)cc1OC	10063667	LJGFVCTXGKITNR-UHFFFAOYSA-N	504.996	3.093	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nn(CN3CCN(c4ccc(O)cc4)CC3)c(=S)o2)c1	12624538	MYNWIVJLOYBPOA-UHFFFAOYSA-N	503.650	3.388	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)o1	12716808	KGOVUDNNXCZSDD-JPYJTQIMSA-N	524.603	3.270	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	16740712	LAJQKQAYVFGBRB-YMFQVDJJSA-N	500.523	3.408	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)c2)cc1	25326304	GNFCYHNKTCDOSM-JOCHJYFZSA-N	501.630	3.361	0	40	KGAB	
Cc1ccc(SCC(=O)OCC(=O)NCCNC(=O)COC(=O)CSc2ccc(C)c(C)c2)cc1C	38139388	KOKHLAZCNSEHJZ-UHFFFAOYSA-N	532.684	3.123	0	40	KGAB	
COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)s3)c(N)n2)c(OC)c1	45925055	KMJVWCKBKCWBEB-UHFFFAOYSA-N	501.011	3.355	0	40	KGAB	
O=C(COC(=O)COc1ccc(I)cc1)NCc1ccccc1Br	72331025	MMEABFBNNPOLLX-UHFFFAOYSA-N	504.118	3.292	0	40	KGAB	
O=C(OCc1cc2c(cc1Br)OCCO2)[C@H]1CSCN1S(=O)(=O)c1ccccc1	97124005	GMTXNGOQDZECIF-MRXNPFEDSA-N	500.392	3.027	0	40	KGAB	
COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1	97948256	ALPLUYRKQMLHED-UHFFFAOYSA-N	559.666	3.164	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)cc1	100277659	DKZFIUXQXMVWRR-BWKNWUBXSA-N	550.641	3.377	0	40	KGAB	
COCCNC1=C(C(=O)NC2CCCCC2)C(=N)[C@H](C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)S1	102927149	MRENASWWNXDANX-HXUWFJFHSA-N	534.704	3.384	0	40	KGAB	
CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)ccc1OC	103012589	MFAOZGWLTDNAAA-UHFFFAOYSA-N	531.656	3.409	0	40	KGAB	
O=C(COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Cl)Nc1ccccc1	214674245	MKEMLZAYUGEQDI-DEDYPNTBSA-N	515.975	3.253	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	222784481	IXWOMLZUBGNOEA-HXUWFJFHSA-N	555.653	3.071	0	40	KGAB	
O=C(NCCO)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223109595	YWLCBDUKPZZYRB-NDEPHWFRSA-N	584.138	3.462	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223391929	OWSIVYWYPVTSNH-SFHVURJKSA-N	516.447	3.321	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223439005	QJTNRXGCPRJDLJ-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O	223455031	WMRYKRLITHCESP-QHCPKHFHSA-N	503.665	3.412	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224894232	WOFRKSMUPKNMQD-JOCHJYFZSA-N	519.664	3.049	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224963414	GUENLPUMKKWKTJ-FQEVSTJZSA-N	561.701	3.345	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	225399719	FFZIDUZHBGULKE-DEOSSOPVSA-N	503.665	3.412	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	225507487	OHOJTBFRMYZOJP-AREMUKBSSA-N	507.656	3.456	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225655077	NRRCTZVOFFDPRZ-LAUBAEHRSA-N	521.611	3.043	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	261020778	IGBCVUFDWZIGFD-MOPGFXCFSA-N	535.638	3.085	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2OC)CC1	408635407	AQOOFVUARKOQCA-UHFFFAOYSA-N	509.024	3.341	0	40	KGAB	
COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cc(Cl)c(Br)cc2C)CC1=O	408663600	YTZYCUJEBRFVFT-CYBMUJFWSA-N	538.782	3.095	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	409154200	NADYTBSUGPDORM-CCLVUABDSA-N	644.750	3.401	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409162768	HNYAFLCAGMIUHK-IMEWXKHHSA-N	530.549	3.417	0	40	KGAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409387660	JHJVSNUZHGSTDE-ZHHPLPSFSA-N	519.598	3.454	0	40	KGAB	
COc1cc(CN2CCOC[C@@](O)(COc3ccc(F)c(F)c3)C2)ccc1OCCCn1ccnc1	585281596	MKLPUKUNFGKPSQ-AREMUKBSSA-N	503.546	3.281	0	40	KGAB	
O=C1CC[C@@H](C(=O)NCCc2cnccn2)NC(=O)c2ccccc2OCCCNC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N1	643570139	MJQFLKDKLQGRIO-IZEXYCQBSA-N	664.763	3.033	0	40	KGAB	
CC(C)(C)NC(=O)[C@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6075096	OMGIJHYVBFRMHB-NQIIRXRSSA-N	500.600	3.204	0	40	KGAB	
Cc1ccc(NC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)cc1S(=O)(=O)N1CCOCC1	12635733	WUPAHQVQJGIPCL-UHFFFAOYSA-N	519.579	3.064	0	40	KGAB	
CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)S(C)(=O)=O	14411722	ANCMWOWBEAHGSS-UHFFFAOYSA-N	509.650	3.055	0	40	KGAB	
S=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)Nc1ccc(-n2cccn2)cc1	20503916	OLUCMGSIFVMYEV-JCYRPKCISA-N	516.719	3.086	0	40	KGAB	biogenic,in-vitro
Cn1cc(C(=O)Nc2ccc3c(c2)CCC3)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1	33310007	AHEBOBAWNDFRNS-UHFFFAOYSA-N	500.024	3.325	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)Cc2ccccc2)c1	35223434	RTNVGYYIZIAOOQ-UHFFFAOYSA-N	527.618	3.383	0	40	KGAB	
CCOc1cc([C@H]2CC(=O)N=C3NC=NN32)ccc1OCC(=O)Nc1ccc(Br)c(C)c1	38202958	WZTXENTZLGEPAT-QGZVFWFLSA-N	500.353	3.350	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	59418501	YRNVNSQSCUIVRV-DLBLZJNESA-N	508.596	3.214	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1	59837479	ZJXGXFSWPYLUEU-UHFFFAOYSA-N	572.547	3.339	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@H]3[C@@H](C(=O)Nc4cc(C)on4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100431655	SZDPEYXZRDFRRK-JMMKUYMESA-N	548.640	3.162	0	40	KGAB	
CNS(=O)(=O)c1ccc(S(C)(=O)=O)c(Nc2cc(Nc3cc(C)cc(Br)c3)ncn2)c1	204194326	HJMUMEPYQIVYRK-UHFFFAOYSA-N	526.438	3.346	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223078458	ROVBXQWCFFNBJM-SFHVURJKSA-N	582.517	3.320	0	40	KGAB	
COCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223150374	UZAQVCVLDWYHFH-SSEXGKCCSA-N	627.735	3.018	0	40	KGAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224077884	CSZIOBOOWCTEKN-IBGZPJMESA-N	524.083	3.491	0	40	KGAB	
CCOc1ccc(-c2noc(CNC(=O)CCc3cc(S(=O)(=O)N4CCCC4)ccc3OC)n2)cc1	225487350	VOLNANVPTHELAJ-UHFFFAOYSA-N	514.604	3.177	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225650528	OZTKAPDBLLVAIV-WZONZLPQSA-N	507.628	3.322	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1S(=O)(=O)N1CCN(C)CC1	225751665	IPIQUFXILQAFBA-UHFFFAOYSA-N	572.734	3.157	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1nc(-c2ccccc2Cl)no1	225771548	RSPYSZXYTOTKJK-UHFFFAOYSA-N	504.996	3.432	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	408614794	ICYYKCYKVDHPEH-UHFFFAOYSA-N	514.556	3.333	0	40	KGAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	408686792	SYKNGYOMMHHBJV-GAMLAWPCSA-N	503.393	3.325	0	40	KGAB	
CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)C1=NO[C@H]2C(=O)N(c3ccccc3C)C(=O)[C@@H]12	3848923	FYINLDCUZWYFKP-GBXCKJPGSA-N	500.511	3.101	0	40	KGAB	biogenic
CC(C)(C)NC(=O)[C@H](c1ccc2ncccc2c1)N(Cc1cccnc1)C(=O)c1snc(C(N)=O)c1N	6075022	BUSIEGXNBYHQDD-NRFANRHFSA-N	517.615	3.066	0	40	KGAB	
O=C(CCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O)NCc1ccc2c(c1)OCO2	8593606	AVCWUERYLDROHZ-UHFFFAOYSA-N	548.983	3.281	0	40	KGAB	
CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O	15940542	XGBQNKXHCNBWGV-AREMUKBSSA-N	528.631	3.054	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N(Cc1ccccc1)Cc1cccnc1	19973406	LJSKQYIPRVHECP-SANMLTNESA-N	525.569	3.077	0	40	KGAB	
Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1	20193889	ZKHNLIGQQWBBKV-UHFFFAOYSA-N	501.968	3.444	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)NCCN3CCOCC3)cc2c1	20448359	LLTHQLWQWOYYGF-UHFFFAOYSA-N	503.646	3.105	0	40	KGAB	
CC[C@H](NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1ccc(OC)cc1	20457316	AZODIDHVWMELRX-SFHVURJKSA-N	502.374	3.333	0	40	KGAB	
O=C(Nc1ccc2c(c1)OCO2)N1CCN(Cc2cc(=O)n3nc(-c4cccc(F)c4)sc3n2)CC1	41077456	OEURWEXKOYPUMU-UHFFFAOYSA-N	508.535	3.036	0	40	KGAB	
CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(s/c(=C/c4ccccc4Br)c3=O)=N[C@@]12c1ccccc1	98045772	UJXGQTSCGXDWSB-XPKIUNLXSA-N	560.477	3.381	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C(=O)NC4CCCCC4)[C@@]4(C)C=C[C@]3(O4)[C@@H]2C(=O)NC(C)(C)C)c1	100431045	YWMHZVGITHZNFN-DSWHIAQJSA-N	507.631	3.298	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	100935962	XYHRFVUPOYNNSJ-NWKGEQBZSA-N	560.575	3.426	0	40	KGAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1	101110544	MYLAWIQSDXQQPT-CPBHOCDRSA-N	538.535	3.400	0	40	KGAB	
COc1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC	216431030	AKRHHFPSDKDOIF-UHFFFAOYSA-N	516.547	3.126	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222877330	FOQMBDGTJZCFNX-RUZDIDTESA-N	549.649	3.006	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223013745	SZKXZENVGIIKGA-FQEVSTJZSA-N	519.664	3.112	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223432154	WWXZYZFQYXIAIM-OAQYLSRUSA-N	535.638	3.085	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223438408	QQXNPUGMMCCFLT-OAQYLSRUSA-N	503.665	3.412	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	224070452	HLVKHLGGOGFNEW-LJQANCHMSA-N	527.643	3.096	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224113944	UAZVANUWFMIGNT-FQEVSTJZSA-N	557.454	3.001	0	40	KGAB	
CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc(S(C)(=O)=O)cc1	225757045	HFZZBOPIJBUPGL-INIZCTEOSA-N	515.038	3.277	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCNS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1	226050480	UTNOCDDLJYHHQG-UHFFFAOYSA-N	566.101	3.255	0	40	KGAB	
Cc1n[nH]c(C)c1CC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1	257321523	WCAKUIMTPZZORB-SANMLTNESA-N	502.059	3.074	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1Br)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C	260751018	PIPMTEZRKCZZGX-GOSISDBHSA-N	524.481	3.465	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)Oc3ccc(Cl)cc32)cc1	260885937	BCQKPVYGLYYHLQ-RUZDIDTESA-N	594.111	3.050	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	261021239	WCYZPEVCGJPTHO-YKSBVNFPSA-N	520.671	3.469	0	40	KGAB	
O=C(N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)N1CCOCC1)OCc1ccccc1	408738229	QONQTBAFQIABKK-GOSISDBHSA-N	636.224	3.298	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(OCC(=O)O)c4)c(=O)n32)cc1	409041224	ZTTPUGNZJNEQRC-MLJBDGAYSA-N	536.606	3.049	0	40	KGAB	
COC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br	409200023	FLNBWKYIPMQNOY-LZYBPNLTSA-N	585.180	3.434	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)c1	409264750	PWIYLQQWOHQGNS-UHFFFAOYSA-N	542.566	3.111	0	40	KGAB	
CC(C)C[C@H]1NC(=O)CC[C@@H](C(=O)NCCOc2ccc(Cl)cc2)NC(=O)c2ccccc2OC[C@H](C(C)C)NC1=O	643550492	AFUBPZLIBVSHMU-JIMJEQGWSA-N	601.144	3.478	0	40	KGAB	
CC(C)CCO[C@@H]1CN(C(=O)c2ccccc2F)CCN(Cc2ccncc2)CCCCOC[C@@H](O)[C@H]1O	643913292	PNFBKRWGPZHZAX-JCYYIGJDSA-N	531.669	3.129	0	40	KGAB	
CNC(=O)[C@H]1CC[C@H](CNC(=O)CCCCCN2C(=O)C[C@@H](SCCCCC[C@H](NC(=O)[C@H]3CCC(=O)N3)C(=O)Nc3ccccc3)C2=O)CC1	1772820562	LLRVPECAYCVOHD-XPVMCESESA-N	726.941	3.039	0	40	KGAB	
COC[C@@]12CC[C@H](OC)[C@@]34[C@H]1[C@@H](OC)[C@H]([C@H]3CN(C)CC2)[C@@]1(C)[C@@H](O)CC[C@@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccccc1	2060999908	OSOKHVIUAUBKGK-OFVYYEFQSA-N	627.819	3.410	0	40	KGAB	
COc1ccc(NC(=O)[C@H](CCSC)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1	3882900	XUZUJMLRYXBVIO-QHCPKHFHSA-N	519.689	3.281	0	40	KGAB	
CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3ccc(OC)cc3[nH]c2=O)C[C@@H]2CCCO2)cc1	6195194	CBHBRUXFKQJOOO-NRFANRHFSA-N	500.573	3.083	0	40	KGAB	
COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCOCC3)c2)cc1	12567728	ZMFBBVFZDASMAC-UHFFFAOYSA-N	524.595	3.106	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)c2cc(C)cc(C)c2)cc1OC	19956391	PVVJEIKYRCDUBS-JFLMPSFJSA-N	525.583	3.364	0	40	KGAB	
Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)C2=O)cc1	34863244	WFWBIYNKULVCOR-UYXZNNOOSA-N	512.632	3.067	0	40	KGAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2c[nH]c3ccccc23)c1	38145843	WRYPHFHHEBLONT-HXOBKFHXSA-N	532.626	3.297	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1	59838803	XANCTJDMHSSDJM-FQEVSTJZSA-N	570.133	3.240	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@@H](C)C(=O)NC2CCCCC2)cc1	100276741	XAUIMBSPGHHAOW-IBGZPJMESA-N	536.633	3.232	0	40	KGAB	
Cc1ccc2nc(CN(Cc3cc(=O)n4cc(C)ccc4n3)[C@H](C)c3ccc(S(C)(=O)=O)cc3)cc(=O)n2c1	102793911	PXMTWQSTOBICAE-OAQYLSRUSA-N	543.649	3.486	0	40	KGAB	
COc1cc(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc(NC(=O)c2cccs2)c1OC	103128817	CWITZEDELJHOKL-UHFFFAOYSA-N	624.093	3.487	0	40	KGAB	
C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2	105484528	HOJJNIGKJGIKPS-AEBPFMNOSA-N	538.626	3.287	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223242106	OVPMJVZWFPIFRH-OVQGTLEDSA-N	518.452	3.422	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223256454	NGYWFPRBBJRMGY-SFHVURJKSA-N	504.411	3.452	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225165208	UJNBDTXEYNNOLR-HXUWFJFHSA-N	518.655	3.305	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225165355	ZKPSKASNAGNNHD-IBGZPJMESA-N	547.649	3.229	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225563386	CCEYXDHEAJTGCQ-RUZDIDTESA-N	529.609	3.425	0	40	KGAB	
CS(=O)(=O)N[C@H](CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21)c1ccc(Cl)cc1	225948774	VTWZNPHQZZAWDV-QPPBQGQZSA-N	528.030	3.431	0	40	KGAB	
C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	257474482	LLZGAVAIPZROOJ-IVVZIKSDSA-N	638.883	3.296	0	40	KGAB	biogenic,in-vitro
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3cc(OC)c(OC)c(OC)c3)C2)cc1C	260728495	BTZRRAOAEXMVAZ-FQEVSTJZSA-N	520.648	3.479	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	260869493	ATDIZTKNTHYDNC-REWPJTCUSA-N	520.671	3.469	0	40	KGAB	
COC(=O)c1ccccc1NC(=O)CN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1	408785462	GCRDGAUNABQYSW-UHFFFAOYSA-N	534.594	3.105	0	40	KGAB	
Cc1cc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)ccc1Br	408829318	PBNPTPMKPORUQJ-HSZRJFAPSA-N	578.510	3.460	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c2=O)=N1	408860894	HKYDTJKJPXHTDW-XPCGLTFESA-N	630.517	3.499	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccc(Cl)cc1	409018915	YNBSUMSDLOAPEY-MWBOZUNASA-N	535.025	3.442	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@@H]1c1cccs1	409155856	DNHBLFZTWIYVQO-TXSZGURLSA-N	615.733	3.235	0	40	KGAB	
COc1cc([C@H]2OC[C@@H]3[C@@H](c4ccc(O[C@@H]5O[C@@H](CO[C@@H]6O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]6OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)c(OC)c4)OC[C@H]23)ccc1OC(C)=O	585162776	OFGWLNQGRQMHJG-XNTJKCALSA-N	960.932	3.160	0	40	KGAB	
O=C(Cn1cccn1)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1	643574111	CGCRYXQZBHMODX-UHFFFAOYSA-N	502.619	3.230	0	40	KGAB	
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O	1569985904	DKXXSIJHWWVNMO-UNNWRTNMSA-N	529.696	3.421	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)cc1	2659766	MRBYYQAVYUZLBL-UHFFFAOYSA-N	501.634	3.162	0	40	KGAB	
Cc1cc(C)c(NC(=O)COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)c(C)c1	3237029	BHXQHLANRDGZOL-UHFFFAOYSA-N	525.421	3.191	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)N1CC=C(c2ccc(F)cc2)CC1)OCO3	6445479	ZYUKLDRANUVCFG-HFZDXXHNSA-N	530.560	3.440	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1ccc2c(c1)OCCO2	6631782	XOUIYOZVMGNFRJ-QFIPXVFZSA-N	504.591	3.290	0	40	KGAB	
Cc1noc(C)c1COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	8693997	XCUOYJZIARTJNC-IBGZPJMESA-N	543.598	3.075	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)CCCc2nnc3n(CC(C)C)c(=O)c4sccc4n23)CC1	9673577	HXZAISFCOVIFCZ-UHFFFAOYSA-N	508.648	3.442	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1	12477309	PRTBIJBDCNLIKF-UPVQGACJSA-N	508.598	3.451	0	40	KGAB	
COc1ccc(C)cc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1	12485946	YBQPKNDEAOAIFS-LVXARBLLSA-N	505.571	3.396	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	22513718	TVVYRROWRPOKKZ-UHFFFAOYSA-N	509.569	3.331	0	40	KGAB	
Cn1c(=O)n(C)c2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)Cc4ccc(Cl)c(Cl)c4)C3)ccc21	26110277	ZWRGAEKGVMYDTA-HNNXBMFYSA-N	511.431	3.364	0	40	KGAB	
COc1ccccc1N1C(SCC(=O)Nc2ccc(Br)cc2)=N[C@H]2CS(=O)(=O)C[C@@H]21	32640190	XNGNZRZOJHRAKY-RDJZCZTQSA-N	510.435	3.171	0	40	KGAB	
Cc1ccc2c(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	70700966	PWDIAPLOLMCRTB-GNYDIZNJSA-N	534.572	3.415	0	40	KGAB	biogenic
NC(=O)c1nsc(C(=O)N(Cc2ccccc2Cl)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)c1N	100275667	NIDCGYGKBKWUMA-LAUBAEHRSA-N	546.024	3.296	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(Cl)cc2)c1N	100290726	KTCIVLIJFLRVDB-PXNSSMCTSA-N	531.997	3.300	0	40	KGAB	
O=C(CCCn1c(=O)c2ccccc2n(Cc2cc(=O)n3ccccc3n2)c1=O)NCCc1ccc(Cl)cc1	101330660	XACQOXAQWLTSTB-UHFFFAOYSA-N	544.011	3.012	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1c(-c2ccccc2Cl)noc1C	103101339	LHLBHQMUKZTDRA-UHFFFAOYSA-N	549.989	3.128	0	40	KGAB	
COC[C@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	103126997	NERGNYAXKYUPIK-INIZCTEOSA-N	537.639	3.185	0	40	KGAB	
COc1cc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccccc2)cc2ccccc12	150340713	PAPRWSLVXWNEPB-MFDNGWNGSA-N	882.035	3.411	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222848774	NRWKXWCXJVSVHF-FQEVSTJZSA-N	555.653	3.071	0	40	KGAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(C)c1)[C@@H](CC)C(=O)NC)S(C)(=O)=O	223054154	BFLKCZGUWBEAPG-QFIPXVFZSA-N	503.665	3.493	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223240545	AAGLUGVCCDVDLT-QHCPKHFHSA-N	503.665	3.492	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	223444118	FOTKRQIUMOUDJJ-XMMPIXPASA-N	503.665	3.412	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223980447	NSLUOGBPNNLVOV-HSZRJFAPSA-N	536.670	3.171	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224717161	SASFDJSKIJLYDZ-INIZCTEOSA-N	528.444	3.296	0	40	KGAB	
C[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224745960	CTSYTDRCUFJYDX-MRXNPFEDSA-N	500.448	3.297	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225067659	ICTXKFJMRYVULF-OAQYLSRUSA-N	503.665	3.227	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225713266	UJAQSAZMRXUBAY-HSZRJFAPSA-N	502.681	3.248	0	40	KGAB	
COc1ccc(C(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1S(=O)(=O)N1CCOCC1	226045449	VNHXRLJOOYNTDH-UHFFFAOYSA-N	500.577	3.066	0	40	KGAB	
CC1(C)O[C@@H](C2CCN(S(=O)(=O)c3ccccc3Br)CC2)[C@H]2C[C@H]1C[C@@H](O)[C@@]2(C)O	226811003	JVKYEVOXNSBMFL-PVZZREMVSA-N	502.471	3.165	0	40	KGAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCC(O)CC3)CN(Cc3cn(C)nc3C)CCO2)cc(C)c1Cl	257310324	UEQLEIZFFBJGRG-AREMUKBSSA-N	505.059	3.022	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260723786	HNEJUGIKJQHAME-GOSISDBHSA-N	510.056	3.365	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260818480	VSDKJIJZAWAFJY-GOSISDBHSA-N	505.612	3.076	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(I)cc3)C2)cc1OC	408551774	IWPAYGMOCDSDRB-AWEZNQCLSA-N	530.384	3.348	0	40	KGAB	
Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1	408656688	NZUTUFWNGPVPHP-AWEZNQCLSA-N	508.756	3.086	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1	408694383	FDLBOTWBOGTATK-UHFFFAOYSA-N	538.648	3.264	0	40	KGAB	
Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(I)cc(Br)c3OCC(=O)O)C2=O)c1	409096249	CZDKYWGGWJUGSV-FRKPEAEDSA-N	614.190	3.357	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409101429	TZNYJDZIIYBJOJ-GVMLUORFSA-N	551.665	3.138	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409174668	WUCCQXOABODVCO-MNFJDVIQSA-N	697.766	3.301	0	40	KGAB	
COc1ccc(NC(=O)[C@H](OC(=O)c2cccc(OC)c2)[C@H](OC(=O)c2cccc(OC)c2)C(=O)O)cc1	409375906	QPKDHFLVLZTOSD-PKTZIBPZSA-N	523.494	3.187	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OC(=O)c4cc(OC)c(OC)c(OC)c4)c(OC)c3)C2=O)o1	409409968	SFIAUTYVJMUPII-ZDLGFXPLSA-N	566.519	3.413	0	40	KGAB	
Cc1nc([C@@H]2CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCCNC4=O)CC3)C2)no1	643554973	UTUWBAYEZDQDDO-XMMPIXPASA-N	523.678	3.478	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(OS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)cc1	8450244	JPTHUAKCCNOSEJ-UHFFFAOYSA-N	504.542	3.139	0	40	KGAB	
O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(F)c2)c1=O)NCCc1ccccc1	8593705	NNYWWGAEKHEARP-UHFFFAOYSA-N	516.573	3.470	0	40	KGAB	
CCOc1cccc(C(=O)NC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)c1	8743554	QFIMWOMQKLZIHM-UHFFFAOYSA-N	526.590	3.094	0	40	KGAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1cccn1C	12480369	DVGWQMNICQHLCG-LXFBAYGMSA-N	514.630	3.186	0	40	KGAB	
O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O	12532292	PJZVZKCWWHFHFH-VXSPAKRUSA-N	508.383	3.097	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(S(C)(=O)=O)ccc3C)ccc2OC)cc1	13148434	DISPTIZXBCAYIN-UHFFFAOYSA-N	504.586	3.469	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)N1CCN(C2CCCCC2)CC1)OCO3	20080864	DLVAYLZPYJOSFD-MHZLTWQESA-N	527.629	3.331	0	40	KGAB	
COC(=O)c1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c(=O)[nH]1	20861049	DNGFKTGCWWTWJU-UHFFFAOYSA-N	515.613	3.418	0	40	KGAB	
CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)OCC(=O)c1ccccc1	102805822	FLGUSIZTJGBZSZ-QTWDEJAXSA-N	624.735	3.035	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)c(Cl)c3)C2=O)cc1	102872486	XYBJCHDTEYNNCH-JOCHJYFZSA-N	527.430	3.430	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)CNS(=O)(=O)c1ccccc1F	102994346	WGFSMIDZZIWOLX-UHFFFAOYSA-N	527.983	3.206	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222473655	SQYVMHQYPHPPIL-VWLOTQADSA-N	543.089	3.339	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222945216	QPLSZHCVPUIBNL-FQEVSTJZSA-N	510.454	3.077	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223052503	SUEFWYZAXLNKQM-OAHLLOKOSA-N	560.898	3.431	0	40	KGAB	
CC(C)CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223117377	BRHIXLIQWMFYRN-HSZRJFAPSA-N	508.084	3.334	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223251770	HBVZEVYZQIXGFS-QHCPKHFHSA-N	502.681	3.330	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223484619	WMHVVPSZHNKSHQ-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223491350	ZXESZYTXOPQENM-GOSISDBHSA-N	601.507	3.399	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223794859	GYJQFEYHNDWFJA-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223952027	XKFNRJQVXHJXGI-OAHLLOKOSA-N	533.453	3.299	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224030965	VAAJRRQMHGZAQC-NRFANRHFSA-N	569.680	3.461	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2ccccc2)cc1	224717339	KKDXYKBRUFSYOV-UHFFFAOYSA-N	523.655	3.429	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224733682	KVBSBOYBPXCXAU-OAQYLSRUSA-N	520.051	3.454	0	40	KGAB	
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@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@H](C3(C)C)[C@](O)(OC(=O)c3ccccc3)[C@@H]12	252515382	JGTSSNVWDBRULX-ZDHREZGLSA-N	807.890	3.465	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260880138	HVJZAWYSAAARGA-ROUUACIJSA-N	510.056	3.447	0	40	KGAB	
Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O	260892305	XRKKTPGABPKKPU-LJQANCHMSA-N	558.122	3.173	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)cc1Cl	408635851	JHEMBQYCKINEML-HXUWFJFHSA-N	550.077	3.213	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408907357	MJPKYOUXMXGRER-WLGHQHAYSA-N	538.622	3.223	0	40	KGAB	
COc1ccc(CCNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	409004000	NNENPJPBMHSZNA-UHFFFAOYSA-N	520.648	3.403	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(F)cc2)cc1	409025671	XYSYKGZHHINOQL-UHFFFAOYSA-N	525.602	3.403	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC)c(O)c4)c(=O)n32)cc1	409033970	GPFDFVSBIDWGOZ-MGSPXPDISA-N	508.596	3.300	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409171132	YFTMXDDOMMGOTG-NWNCVJAISA-N	699.782	3.199	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@H]1c1cc(Br)ccc1OC	409175062	YWUSPXXUVDPOKY-SFKHYTNKSA-N	700.608	3.206	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCC(=O)N1CCOCC1	409226468	SVXYBBDGXBNQJU-HAHDFKILSA-N	510.568	3.242	0	40	KGAB	
CCOc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409270184	CXEOHSNZVCKOIE-UHFFFAOYSA-N	528.583	3.343	0	40	KGAB	
CC(C)c1ccc(S(=O)(=O)NCCN([C@]2(C)CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1	575425294	XUHDJIGMUKRXFW-RUZDIDTESA-N	556.772	3.480	0	40	KGAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN3CCCC3)cc2)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1	643571530	DOCKCQULNLMKIS-ZDCRTTOTSA-N	669.823	3.444	0	40	KGAB	
Cc1ncc(C(=O)N2CCN(Cc3ccccc3)CCCN(S(C)(=O)=O)c3ccccc3C2)c(C)n1	643587474	FKTKNPIGNOOQFA-UHFFFAOYSA-N	507.660	3.408	0	40	KGAB	
C[C@@H](O)[C@H](C(=O)O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O	938111	QJRWCGHERZIFPB-DUTTYOFASA-N	564.806	3.167	0	40	KGAB	
COc1ccc(Cn2nnnc2CN(Cc2ccco2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1	1373660	MZDATAXIGCAUGU-UHFFFAOYSA-N	516.558	3.384	0	40	KGAB	
CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2c1CCN(C)C2	2725178	ALVNWISPRKIFDT-UHFFFAOYSA-N	524.668	3.489	0	40	KGAB	
O=C(OCc1cc(=O)n2cc(Br)ccc2n1)[C@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12	3377579	DLZGSLUCWGWZRO-VGSWGCGISA-N	518.364	3.230	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	6136305	DVIWFWMIMUWOFW-QHCPKHFHSA-N	543.550	3.100	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(Cl)cc2)cc1	6973716	MJVVTMLIMWZLSZ-WIYYLYMNSA-N	544.033	3.170	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](SC2=N/C(=C\c3ccccc3)C(=O)N2c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	8417054	AKCZYLVRRRRJPS-QVXBFKHESA-N	610.641	3.247	0	40	KGAB	
Cc1cc(C)nc(SCC(=O)N(Cc2cccnc2)[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)n1	8695428	SAPWBXNMMYHAGH-NRFANRHFSA-N	520.659	3.473	0	40	KGAB	
CCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1CCc1ccccc1	8829627	DTAHJXUCIFQZMS-UHFFFAOYSA-N	501.678	3.447	0	40	KGAB	
Cc1cc(C)nc(SCCn2c(N3CCC(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1	9015243	CWDRDBKKAAQZDN-UHFFFAOYSA-N	505.648	3.082	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12	12529534	IXAHDCRYEUYPBG-UHFFFAOYSA-N	512.551	3.288	0	40	KGAB	
COc1ccc(C(=O)Nc2nnc(C)s2)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1	13135012	IIFUJYUTYSLEIS-UHFFFAOYSA-N	508.025	3.272	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	100174489	WZXRESFMWPKZET-VOMPUTFMSA-N	576.412	3.117	0	40	KGAB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CC[C@H](C(=O)N2CCC[C@H]2C(=O)O)CC1	100772296	XECYIWLLQYXKTA-LRSLUSHPSA-N	501.624	3.121	0	40	KGAB	
O=C(O)C1CCC(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)n2c(=O)[nH]c3ccccc3c2=O)CC1	102899505	WNFIRIBROSHPPQ-GEUDFQQCSA-N	596.684	3.208	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ccc(C(N)=O)cc3)c(=O)cc1[C@@H](NC(C)=O)CC2	108448740	ZGKZVSJXSZBXIX-QFIPXVFZSA-N	560.607	3.013	0	40	KGAB	biogenic
CC(C)OCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222736862	JNJUTTVBJIMDCL-JOCHJYFZSA-N	529.703	3.409	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223070511	IDTYSMTXAKRXKL-FQEVSTJZSA-N	503.665	3.410	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223421416	OXRZBNODHSXGHB-OAQYLSRUSA-N	537.654	3.331	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223751016	NUCHWFNUCDESES-AWEZNQCLSA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224176763	AJAYYNMDSQBFNC-QHCPKHFHSA-N	531.675	3.256	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(OC)c1	224219881	FATFCSHBIORACQ-SFHVURJKSA-N	540.082	3.313	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224542486	MRPCGAWIRQYANG-XMMPIXPASA-N	561.701	3.345	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224568508	TUHAIFOCIWCKKW-NRFANRHFSA-N	540.480	3.167	0	40	KGAB	
CC(C)n1c(=O)sc2cc(NC(=O)c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)ccc21	225169557	MLRJNCWALLIMAU-UHFFFAOYSA-N	509.053	3.486	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225566820	PVNYLAKBAVNPKL-AREMUKBSSA-N	507.656	3.310	0	40	KGAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)cc(C(=O)OC)c1	408584548	RDYVZTVNKGUYGD-UHFFFAOYSA-N	546.985	3.409	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)C1CCCCC1	408636741	UTDZLGHSIONBSI-UHFFFAOYSA-N	543.686	3.400	0	40	KGAB	
CCOC(=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	408685849	LZJMGKXGDLAZST-IZSMGAQTSA-N	502.523	3.360	0	40	KGAB	
Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3cc(Br)c(I)o3)C2=O)c1	408953409	PJNRLOZSQBVCNU-QPEQYQDCSA-N	530.116	3.487	0	40	KGAB	
CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n21	409019738	WYLBETVWFXZAKV-CAZPATRMSA-N	522.623	3.222	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(Cl)c1OCC(=O)OC	409234365	ZPJSWKICXQBJCP-YBFXNURJSA-N	515.950	3.384	0	40	KGAB	
COc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)O)nn1	409383230	VCJSNVVGSGUTRT-OALUTQOASA-N	601.412	3.997	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)Cc1nnnn1CCc1ccccc1)OCCO3	1373982	QCICNEQVWJKSNR-UHFFFAOYSA-N	509.570	3.126	0	40	KGAB	
C[C@@]12CC[C@@H](OC(=O)Nc3cccc(F)c3)[C@@](C)(CO)[C@H]1CC[C@@H](O)[C@H]2CC(=O)N1CCC[C@H]1CO	4236754	GVXYEWIHHPJOLI-ZCBZUAJOSA-N	506.615	3.302	0	40	KGAB	biogenic,in-vitro
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	6196891	MIODBVNFALCRNC-SANMLTNESA-N	539.596	3.102	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)cc1	16007630	BRLXVACIWXCCKZ-RZPHLTDDSA-N	507.052	3.392	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N/N=C/c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1	19952238	RNNPUKMQPUYQOB-AFUMVMLFSA-N	501.948	3.392	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1	20005575	QFXGGTYXSDHUEC-JOCHJYFZSA-N	512.584	3.409	0	40	KGAB	
CCCCN(C(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	32994492	NOCWZQSWKIIFKG-UHFFFAOYSA-N	503.559	3.022	0	40	KGAB	
COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)NCC(=O)O)C(=O)N32)c1	70700936	YCYAAXNPEAWVNR-OZXSUGGESA-N	524.533	3.474	0	40	KGAB	biogenic
COc1ccc(NC(=O)C2(N(C(=O)CN3C[C@H](c4ccccc4)NC3=S)C3CC3)CCN(C)CC2)c(OC)c1	101386723	XHNQEXBBMAAPJW-XMMPIXPASA-N	551.713	3.029	0	40	KGAB	
COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1OC	136094342	IRDJABHWJDPLTF-XJUOHMSHSA-N	516.598	3.244	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	140026585	OERSLDOMGIMDJO-UHFFFAOYSA-N	570.531	3.414	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222552871	YPAXJWOFMFPEDE-AWEZNQCLSA-N	516.845	3.032	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	222957329	GOCKXBQUXQIITD-AWEZNQCLSA-N	504.411	3.452	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223146447	FBAXGELLXGZUNF-NRFANRHFSA-N	538.066	3.211	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	224026321	XJUHWKHZYVXSHB-OAQYLSRUSA-N	539.654	3.453	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224591968	MLFRYDLARSVGFR-VWLOTQADSA-N	548.681	3.313	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224757856	IRGLSZOOQCXCSH-QGZVFWFLSA-N	562.486	3.460	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224938153	FRXHMZUJEMJEGJ-FQEVSTJZSA-N	501.649	3.327	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225036440	WDOWHVSEIAGHMM-IBGZPJMESA-N	507.628	3.324	0	40	KGAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225315658	ZUDANKJXTHZPDD-RUZDIDTESA-N	573.712	3.489	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	260876665	BNSZUALEAHCGTD-SFTDATJTSA-N	503.665	3.410	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1	408589897	GJEOLWLOKVDGNY-UHFFFAOYSA-N	526.567	3.259	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2ccccc2C)S(C)(=O)=O)cc1OC	408613727	XRKZJBBMLJZDAC-UHFFFAOYSA-N	525.627	3.389	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409152996	GSLCENYKFWNDJM-UAYLKEQNSA-N	676.751	3.478	0	40	KGAB	
CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)c1OCC(=O)O	409207108	RWQLIZWWDUFBCZ-STZFKDTASA-N	541.582	3.060	0	40	KGAB	
CCCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)OCC)c(I)c2)C1=O	409234567	NUKUFRVVJIPLCU-MDWZMJQESA-N	584.148	3.140	0	40	KGAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccccc2C)ccc1OC(C)=O	409383465	VMDOZLODCGERGL-SVBPBHIXSA-N	623.567	3.337	0	40	KGAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccncc5)ccc41)CC[C@@H]3O)N(C1CCCCC1)C2	514287634	SCEURHJFMWNAIY-USJHEHEUSA-N	548.684	3.061	0	40	KGAB	
Cc1nccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](CC(C)C)NC(=O)C2)n1	643556216	GWXXAICDJGZRTD-LJQANCHMSA-N	502.015	3.014	0	40	KGAB	
O=C(CCc1c[nH]c2ccccc12)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643579104	TWHBQGXQWDAUMG-URLMMPGGSA-N	562.711	3.446	0	40	KGAB	
CC(C)c1ccccc1OCCNC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CCOc2ccccc2C(=O)N1	643579742	CQBYZRYVTGESIA-VMPREFPWSA-N	630.742	3.168	0	40	KGAB	
O=C(CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)NC1CCCCC1	2037879474	YFIBTKDLVSUUKU-KJYTXNCISA-N	550.744	3.116	0	40	KGAB	
CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1	921079	GKTUAUBSDKUNCI-UHFFFAOYSA-N	518.657	3.436	0	40	KGAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1cccc(I)c1	3281863	XHIGIEUWPSZHQF-UHFFFAOYSA-N	535.407	3.389	0	40	KGAB	
Cc1ccc(C)c(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nnc2-c2cccc(Cl)c2)c1	3450734	OAXVSNSWDNBNOK-UHFFFAOYSA-N	511.007	3.159	0	40	KGAB	
CC(=O)N(C[C@@H](C)C(=O)O)c1c(I)cc(I)c(N)c1I	3830932	GSVQIUGOUKJHRC-RXMQYKEDSA-N	613.959	3.156	0	40	KGAB	biogenic,world
CC(=O)c1cccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1	6014846	DPOSEAQIAPMWEU-UHFFFAOYSA-N	505.552	3.288	0	40	KGAB	
CSc1nc(N)c(C(c2cn(-c3ccccc3)nc2-c2ccccc2)c2c(N)nc(SC)[nH]c2=O)c(=O)[nH]1	8426381	YFDLVQCSXWDWQJ-UHFFFAOYSA-N	544.666	3.494	0	40	KGAB	
C[C@H](c1ccc(S(N)(=O)=O)cc1)N(CC(=O)Nc1ccc(F)cc1)CC(=O)Nc1ccc(F)cc1	13095614	FBDRDPOAFYXPOL-MRXNPFEDSA-N	502.543	3.253	0	40	KGAB	
CC(C)CN(C(=O)CN(C)C(=O)/C=C/c1ccc(Cl)cc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	32971997	CWTNOCIGWQSZEY-VQHVLOKHSA-N	524.449	3.242	0	40	KGAB	
CCOC(=O)/C=c1\s/c(=C\c2ccc(OC(C)C)c(OC)c2)c(=O)n1CC(=O)Nc1ccc(Cl)cc1F	97982241	WZWZURGFZZIQKM-AXXICHFHSA-N	549.020	3.309	0	40	KGAB	
CCOc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)Nc2ccc(OC)cc2)cc1	97985195	PJFDZHUXIPHCIE-UHFFFAOYSA-N	666.782	3.356	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C	103082807	UACDCPIKPMKONC-UHFFFAOYSA-N	530.672	3.113	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCc2cccnc2)cc1	222872003	FJTVPNHXHIVFPA-HXUWFJFHSA-N	526.634	3.185	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223073469	HWCHDHOZBJBSAT-DLBZAZTESA-N	506.024	3.207	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224292389	SNBIEPLQRINQLY-KRWDZBQOSA-N	528.046	3.443	0	40	KGAB	
O=C(COc1ccc(Br)cc1Cl)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224314279	ILRYPAFMPWQFBC-UHFFFAOYSA-N	517.829	3.461	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NCC(C)C)c1	224448616	CJLILCKINBMULU-NRFANRHFSA-N	503.665	3.285	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224861156	RMURJCLNMLJFBO-MRXNPFEDSA-N	528.444	3.298	0	40	KGAB	
COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1S(=O)(=O)N1CCCCC1	225536724	RPELSSDKONSRKL-SFHVURJKSA-N	539.651	3.048	0	40	KGAB	
C[C@@H](CC[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	257555659	UNCMRQFSKAVFQU-LFDSNXHTSA-N	638.883	3.296	0	40	KGAB	biogenic,in-vitro
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1cccc(C(F)(F)F)c1	408651739	DRTHLGGBNMHZOT-CYBMUJFWSA-N	528.281	3.143	0	40	KGAB	
COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)Nc5ccc(Br)cc54)c(=O)n32)c1	409125911	BIKHTVZVLFVHDE-MRJHHRETSA-N	568.449	3.280	0	40	KGAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2cccc(C)c2)ccc1OC(C)=O	409381862	KESNSGAXPOQSME-SVBPBHIXSA-N	623.567	3.337	0	40	KGAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409388806	NQXUQIRIJDLAFR-IUKMQXEJSA-N	561.660	3.332	0	40	KGAB	
CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N3CCC(c4ncncc4S(C)(=O)=O)CC3)cc2C1	643577190	MJZUQEAULXEPLI-UHFFFAOYSA-N	585.771	3.108	0	40	KGAB	
CN1CCN(CC(=O)N2CCCCCCN(C)C(=O)c3ccccc3OC[C@@H]2Cc2ccccc2)CC1	643583088	FTKSVUNICQJVMQ-SANMLTNESA-N	506.691	3.399	0	40	KGAB	
CC(C)c1ccc2c(c1)OCCC1(CCN(CC3CCCCC3)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O	1548890608	UFFKNERWDVINSN-RPWUZVMVSA-N	533.735	3.248	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C(=O)Nc4cc(C)on4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)c1	1380926	RNRGLVKXONCARU-ZZZPHJIGSA-N	532.597	3.318	0	40	KGAB	
COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1Cl	3352066	XBSJKUSFHWVBIW-OMJMQIJPSA-N	526.061	3.190	0	40	KGAB	
COc1cc([C@@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	6074785	LONHHMAXCGJZHN-CLOONOSVSA-N	539.633	3.121	0	40	KGAB	
CCOC(=O)CN(C(=O)Cn1nnc(-c2ccccc2F)n1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1	6546208	USUDEFPUFYIVRE-VWLOTQADSA-N	540.571	3.200	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccco3)n2)cc1	7060590	QWTMMFUASGVTLC-PWUYWRBVSA-N	604.664	3.067	0	40	KGAB	
Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1	12701989	BMXRQVQXKOUTFP-DHLKQENFSA-N	506.607	3.358	0	40	KGAB	
O=C([C@@H]1CCCN1S(=O)(=O)c1cccs1)N(CCCN1CCOCC1)c1nc2ccccc2s1	22997304	RYVJZTRHZRAABA-IBGZPJMESA-N	520.702	3.266	0	40	KGAB	
CCOC(=O)C1=C(COC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)NC(=O)N[C@H]1c1ccco1	24002409	UWEGLMCLPXTJKC-QFIPXVFZSA-N	512.519	3.452	0	40	KGAB	
CC[C@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(CC(=O)Nc4cccc(C)c4)c(=O)n3c2c1	45943456	KGNUUPHTHDCWMX-IBGZPJMESA-N	518.618	3.332	0	40	KGAB	
Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2CCSc2nc3ccccc3s2)n(C)c1=O	96019830	HBWJNUIFDLBYQH-UHFFFAOYSA-N	547.710	3.158	0	40	KGAB	
CC(C)CN(C(=O)COC(=O)/C=C/c1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	97982493	KUCHSMFPFMJSAB-OUKQBFOZSA-N	533.610	3.022	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C12C[C@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2	101911864	OKKRQDMMOSHXRI-SNTCSEMISA-N	514.011	3.457	0	40	KGAB	
CC1(C)O[C@H]2O[C@H]([C@@H](COC(=O)CNC(=O)OCc3ccccc3)OC(=O)CNC(=O)OCc3ccccc3)[C@H](OC(=O)CNC(=O)OCc3ccccc3)[C@H]2O1	150432077	UWNHGNFQFGCESF-ZJVYLFSHSA-N	793.779	3.009	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	222582835	WMAYSTLXMARQOI-GBXCKJPGSA-N	503.665	3.226	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223119764	JSYIFRFPKUCMPL-QZTJIDSGSA-N	521.611	3.043	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223389438	RTRGJVMMWYUZGD-HXUWFJFHSA-N	515.554	3.033	0	40	KGAB	
C[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc(S(C)(=O)=O)cc1	223860454	CFAJWRSQZQYTLB-KOSHJBKYSA-N	514.625	3.065	0	40	KGAB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224335305	ZOLREXCPJHLDGU-JOCHJYFZSA-N	562.085	3.003	0	40	KGAB	
Cc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1	224833839	FPBFWRRBACTOKQ-RUZDIDTESA-N	533.650	3.304	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225021010	NEABIYVGDROMKY-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225212918	GJWMAKIIENLRPF-JOCHJYFZSA-N	509.072	3.286	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)cc1	245229736	DWOZBYMMSJGABZ-HPDOELOVSA-N	537.682	3.071	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	260871487	BBAOKJWCEPRDRX-PMACEKPBSA-N	517.648	3.212	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	260902085	OIKJZSMKQHDJCK-HSZRJFAPSA-N	533.691	3.440	0	40	KGAB	
Cc1ccc(NC(=O)Cn2cc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)c3ccccc32)cc1	409147615	VMRIRMHQGPXHQS-OEAKJJBVSA-N	518.595	3.484	0	40	KGAB	
O=S1(=O)CC[C@@H](N(CCc2ccco2)S(=O)(=O)c2cc(Br)ccc2Br)C1	575421475	IOLGMLMSMMDTRX-CYBMUJFWSA-N	527.256	3.225	0	40	KGAB	
CC(=O)N1CCN(Cc2cccc(OCCCN3CCCCCC3=O)c2)C[C@](O)(COc2ccccc2)C1	585271039	FSYFZXNSCQWGHI-SSEXGKCCSA-N	523.674	3.332	0	40	KGAB	
Cc1n[nH]c(C)c1CN1CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(=O)c2ccccc2F)CC1	643912930	DBZZOMUJNFSQBS-JCYYIGJDSA-N	548.700	3.074	0	40	KGAB	
Cc1nn(C)c(C)c1CCC(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3	1615106647	JOODLNWXHPEPPV-XNFLFYSQSA-N	575.754	3.177	0	40	KGAB	
O=C(COC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)NC(=O)[C@H]1COc2ccccc2O1	2663964	RNZILSAEKXMKRK-NZQKXSOJSA-N	522.941	3.227	0	40	KGAB	
COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NCc4ccco4)C(=O)N23)c1	2967880	CQJDJVRDSHIAOE-OAQYLSRUSA-N	547.593	3.334	0	40	KGAB	
CC(=O)[C@@H](C[C@H](C(C)=O)C(=O)OCCOCCOc1ccccc1)C(=O)OCCOCCOc1ccccc1	4803461	UYSWLGGNOIJGPR-KAYWLYCHSA-N	544.597	3.065	0	40	KGAB	
O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)NCCCN1CCN(c2cccc(Cl)c2)CC1	9529804	XMMJHUCOOPSHBY-UHFFFAOYSA-N	512.054	3.232	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2ccccc2)cc1	16691921	CPBBSNJVJPBUIE-UHFFFAOYSA-N	523.611	3.392	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)c1	32682572	NQWVHFXQVDLSBT-NRFANRHFSA-N	501.630	3.361	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	100303951	NSGWRPMFWBPJDR-ASZHOJRSSA-N	556.596	3.379	0	40	KGAB	
Cc1ccc(C(=O)COC(=O)[C@H](CCCCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1C	100743914	IWKNCCCMNBRBGE-XYEUYSFKSA-N	584.669	3.182	0	40	KGAB	
CCOC(=O)C1=NN(C(=O)Nc2ccc(OC)cc2)[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12	100914104	XGMZKPTXMBDOEP-FUHWJXTLSA-N	504.421	3.039	0	40	KGAB	
CC(C)[C@@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@@H]12	101496616	HANAGORMTIXFTG-UCTCLUAXSA-N	520.545	3.075	0	40	KGAB	
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1	103001011	IBAHAFDBYNTPLU-UHFFFAOYSA-N	536.031	3.414	0	40	KGAB	
Cc1c(NC(=O)[C@H](C)OC(=O)[C@@H]2CS[C@@]3(c4ccc(F)cc4)CCC(=O)N23)c(=O)n(-c2ccccc2)n1C	103067946	UAGUUJAZAFUUQH-SJQPRBQBSA-N	538.601	3.085	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCc2ccccn2)cc1	222717408	YBQMENVGCSPEJK-OAQYLSRUSA-N	508.644	3.046	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222854678	IQUTYICPPYCDHP-QGZVFWFLSA-N	526.055	3.067	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223948467	WDMLEGVZRZDCEU-MRXNPFEDSA-N	515.463	3.160	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	225699325	NMOQYEIXWPOQGV-SFHVURJKSA-N	554.507	3.413	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260811551	SPMVQWJLUFYKCU-QGZVFWFLSA-N	523.602	3.216	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccccc2)cc1OC	408625689	VXCSTBMXJYWMLS-NRFANRHFSA-N	553.637	3.447	0	40	KGAB	
COc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c(OC)c1	408684255	ONGYHXNXPVSXQB-RNRKTNMSSA-N	540.572	3.466	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(Br)cc1OCC(=O)O	409095946	DZDXYNXPJWWJSS-CAOOACKPSA-N	532.347	3.151	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409106809	MWWKWVZSKIVTTC-ZBXXMNEPSA-N	540.041	3.220	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(OC)cc1OC	409149831	RYHHNCZEUUTOTF-AYWGPLOBSA-N	612.502	3.315	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c2=O)=N1	409164545	KBUDTYFHCUCSDF-CFEDROAVSA-N	612.683	3.251	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)c1	409265435	UVHBMSPLMIMSBE-UHFFFAOYSA-N	556.593	3.419	0	40	KGAB	
O=C(CN1c2cncc(c2)C(=O)N(CC(=O)N2CCC[C@@H](CO)C2)CCCCCCOc2ccccc21)N1CCC[C@H](CO)C1	643585271	USCXPRGTLYQLQB-SXOMAYOGSA-N	621.779	3.077	0	40	KGAB	
O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21	644163796	JYDDNDUWEXGYKC-NXCFDTQHSA-N	531.609	3.467	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)Cc1nnnn1Cc1ccccc1)OCCO3	1373845	PYTIWOOOWBALAS-UHFFFAOYSA-N	538.564	3.265	0	40	KGAB	
COc1ccc([C@@H](C(=O)NCCC(C)C)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1	6134552	UFAFSQATQWEGGH-QFIPXVFZSA-N	509.632	3.379	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccc(F)cc2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc3ncccc3c2)c1N	6445455	ZCKMEZICBFZNSS-YKSBVNFPSA-N	562.627	3.190	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@H]1CCCO1)N1CCC(Cc2ccccc2)CC1)OCO3	6446398	MTZPTCWMPALSRV-AJTFRIOCSA-N	528.613	3.466	0	40	KGAB	
O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1	9529977	WSACBQXXMSBODK-BJKOFHAPSA-N	512.701	3.051	0	40	KGAB	
CSCC[C@H](NC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1)C(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1	11867020	ZYUIOQKHOLFHGB-SWGGMNADSA-N	516.660	3.180	0	40	KGAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(C)o1	12482309	ZCJNYRVJIASPLB-IDISGSTGSA-N	517.586	3.407	0	40	KGAB	
CCCCn1c(O)c([C@@H]2c3cc(Cl)cc(OC)c3Oc3nc(O)n(CCCC)c(=O)c32)c(=O)[nH]c1=O	17015092	HSLIZAJGFJQNNH-HNNXBMFYSA-N	518.954	3.053	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)cc1	20060955	OCYBWFLPZQQBLN-UHFFFAOYSA-N	503.602	3.291	0	40	KGAB	
COC(=O)c1ccc([C@@H](C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)Cc2cccs2)cc1	20097891	KGOLMXAQOJWMBK-SANMLTNESA-N	527.687	3.428	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC[C@H](c2cccs2)N2CCOCC2)c1	32682570	NQWVHFXQVDLSBT-OAQYLSRUSA-N	501.630	3.361	0	40	KGAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)cc1	32736274	XMRSQVIGJQFMRS-UHFFFAOYSA-N	518.595	3.349	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Br)OCO4)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	100072367	PEVJWKTWZQSNNO-PNDZLGSGSA-N	587.448	3.307	0	40	KGAB	
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(Br)cc5)[C@H]34)[C@@H]2C1=O	101175141	DOIPUUDPLMDXBJ-JDFHONHGSA-N	535.441	3.145	0	40	KGAB	
CCCCn1c(CCC(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	103061004	DACDIGYLWKRWCE-UHFFFAOYSA-N	570.668	3.174	0	40	KGAB	
COC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3c(C)nn(-c4ccccc4)c3Cl)c(=O)n12	103721435	UOKSJPPSPIZYBA-XJZUXTDVSA-N	520.998	3.007	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	108206219	VSGVSQZJQAYCTH-JKALPCAWSA-N	529.412	3.188	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@H](COc2ccc(C(=O)Cc3csc(-c4ccccc4)n3)c(O)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	150679788	OHDNAVPGJHLVLB-GICZQSFYSA-N	655.678	3.446	0	40	KGAB	
COc1ccc(N(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl	198274886	WPNZAJBQNBQVRG-UHFFFAOYSA-N	638.164	3.198	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1	214677658	AKTAQSIABHAXNM-DEDYPNTBSA-N	546.001	3.261	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	215991259	SXICDCCVOTYTIC-UHFFFAOYSA-N	577.681	3.233	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@H]1CCCO1)N1CC=C(c2ccc(F)cc2)CC1)OCO3	222481797	ZYUKLDRANUVCFG-QFQXNSOFSA-N	530.560	3.440	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222640169	VOQYAXAWGFUIHF-OAQYLSRUSA-N	521.611	3.043	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	222800318	CLUMRIGWVMXFHJ-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222846069	FBOUPNIBRMLZGR-GOSISDBHSA-N	509.072	3.285	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	222979269	VHTXVPHLFAIVJM-IBGZPJMESA-N	507.628	3.324	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223127944	TXMRCJKQNXNZDG-IBGZPJMESA-N	577.872	3.264	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223420788	SRSSHDYZTCSJIR-JOCHJYFZSA-N	507.628	3.322	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)cc1	224246089	DTRUPHXEPFTKAW-MHZLTWQESA-N	601.747	3.386	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCO2	224266489	QKHAWSPUWXLMPI-SFHVURJKSA-N	538.066	3.414	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224608391	DDFNVMMVHUOAQC-OAQYLSRUSA-N	513.582	3.457	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224999812	ZASHGAZTBCUYSB-FQEVSTJZSA-N	511.644	3.130	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	225217092	ADXRYVPQMCVWLT-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225362342	DBVWHTYZPIBVKH-QZTJIDSGSA-N	601.507	3.398	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260775399	HKHITHMHOKFPLC-GOSISDBHSA-N	505.612	3.076	0	40	KGAB	
COc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c(OC)c1	408681932	JTCYWVKPGPHEPY-PAIGMYNKSA-N	526.545	3.078	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	408700569	HYXQZTBXFAGKRB-UHFFFAOYSA-N	542.079	3.178	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408839776	CGVXRUVACAMOBE-RQPWHTLTSA-N	617.474	3.041	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	408847316	TVOBUZYVKWJPDS-LWUPDDLQSA-N	520.607	3.357	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)CC1	409025487	VOPYVSBGJYIBGR-UHFFFAOYSA-N	509.422	3.446	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409157229	UZPOLPHJLSDUNB-NWKGEQBZSA-N	560.575	3.426	0	40	KGAB	
CC(C)CN1CCOCCOc2ccc(C(=O)NCCS(=O)(=O)N3CCCC3)cc2Cc2cccc(c2)C1	643580002	IHRHQXKQHMXCCR-UHFFFAOYSA-N	543.730	3.300	0	40	KGAB	
O=C1N[C@@H]2CCN(CC(=O)N3CCCCCC3)C[C@@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	1615128738	VCBTYPPLLLWIES-UPRLRBBYSA-N	550.744	3.070	0	40	KGAB	
COc1cc(OC)cc([C@@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	13029630	RYKISZGPOOOZDQ-IDISGSTGSA-N	521.618	3.256	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)ccc1C	13134742	KHQBNODIMHIBOY-UHFFFAOYSA-N	523.677	3.461	0	40	KGAB	
CCn1cc([C@H]2[C@H](C(=O)Nc3ccccc3OC)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2OC)cn1	13960857	WYVAHOJFAYTTHL-HLPJKERBSA-N	520.586	3.237	0	40	KGAB	
Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4F)CC3)cc12	19940899	RPYWWTLDMUPWQD-FNZWTVRRSA-N	517.609	3.361	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)Cc2cccc(C)c2)cc1	20030753	UJZYFNWLPWKJIB-UHFFFAOYSA-N	529.684	3.061	0	40	KGAB	
O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)N1CCN(c2ccccn2)CC1	20644551	RIIANWXTCZHIRI-UHFFFAOYSA-N	522.675	3.200	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)CNC(=O)c2ccco2)cc1OC	38145950	JNSBFCZDBLLFKX-CUNXSJBXSA-N	553.587	3.231	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1c3cc4c(c1OC[C@@H](C)[C@@](C)(O)C(=O)O[C@@H]2[C@@](C)(O)[C@@H](C)C3)OCO4	70454391	VLLFEMVDMFTBHG-KMIFWYFFSA-N	530.570	3.415	0	40	KGAB	biogenic,in-vitro
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3cccc(Cl)c3)CC1)n2CCSc1nc2ccccc2o1	96019754	WHXSGIZEHXLRNZ-UHFFFAOYSA-N	538.033	3.337	0	40	KGAB	
O=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)s1)Nc1ccc2c(c1)OCO2	97987876	UTGREMUVWMBTKI-UHFFFAOYSA-N	547.640	3.034	0	40	KGAB	
C[C@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12	98006370	JMBVWTIZYQPIAZ-VIEKCMOGSA-N	541.007	3.269	0	40	KGAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2c1CCN(C(C)C)C2	100817783	DIQJKGKMBVKWCB-IRXDYDNUSA-N	535.688	3.351	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223255395	JEEVXZDYEFLADN-HXUWFJFHSA-N	516.447	3.321	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223850761	CCGTVBZJCXEJBF-LJQANCHMSA-N	521.083	3.429	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223988956	LIZLMOQIPVDWOO-NRFANRHFSA-N	569.680	3.461	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccc(OCc2ccccc2)cc1	224721456	KZGJRMZNAHIZCB-UHFFFAOYSA-N	523.655	3.180	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225657527	WGPYRIODQDIASF-KRWDZBQOSA-N	587.480	3.008	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225715917	VNKDTCMYTWUVMX-SFHVURJKSA-N	524.481	3.405	0	40	KGAB	
CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccsc4)C[C@H]3C(=O)NC[C@H]1O2	253407360	WAWPDPQCIOJTBK-CFJXPYFLSA-N	582.767	3.442	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@H](C(=O)OC)Oc4ccccc43)C2)cc1Cl	260739970	KXYLHIPSYRGFQK-OPAMFIHVSA-N	523.007	3.107	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	260994757	QQWQPALHUYYHTB-KNQAVFIVSA-N	519.664	3.192	0	40	KGAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3F)c2)cc(C(=O)OC)c1	408584190	MUMOTVBBUKYGRV-UHFFFAOYSA-N	516.503	3.461	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409102681	ZIEATSFGIMLRPR-KPMYUOFVSA-N	587.702	3.111	0	40	KGAB	
Cc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1Cl	409186013	VARHJKUHEOOIPH-HSZRJFAPSA-N	534.059	3.351	0	40	KGAB	
CN1CCOc2ccccc2C(=O)NCCCCC2(CCN(C(=O)Cn3nc(C(F)(F)F)c4c3CCC4)CC2)C1=O	2037884830	VFCKCIXBHSZNKV-UHFFFAOYSA-N	575.632	3.451	0	40	KGAB	
O=C(C[C@@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O)NC1CCCCC1	2967986	XVYFPMQDANRMPE-NRFANRHFSA-N	514.611	3.425	0	40	KGAB	
CCC(=O)[C@@H](C)C1=Nc2nnc(CCCCCCCc3nnc4n3C(=O)C([C@H](C)C(=O)CC)=N4)n2C1=O	5813538	HLKSIASKKJKQGY-HUUCEWRRSA-N	508.583	3.288	0	40	KGAB	
CCOc1ccc(CCNC(=O)CSc2nc3c(-c4ccc(F)cc4)cnn3c(=O)[nH]2)cc1OCC	15107327	REZAGTUGNVVXKT-UHFFFAOYSA-N	511.579	3.472	0	40	KGAB	
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	19941305	LJMWYSGGVCVLIU-XMMPIXPASA-N	501.591	3.469	0	40	KGAB	
COc1cccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)c1	38140795	YRLNDXMDFNJTSG-QFIPXVFZSA-N	537.642	3.218	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	60060353	DWUKGSDUSBQBQF-VWLOTQADSA-N	559.666	3.285	0	40	KGAB	
O=C(NC(=S)Nc1c(I)cc(I)cc1C(=O)O)c1ccco1	100008586	JGPJMKPRLDMVSE-UHFFFAOYSA-N	542.092	3.314	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(S(N)(=O)=O)cc2)cc1OC	100292766	MPNJRRHOKXZWDE-GDLZYMKVSA-N	606.705	3.319	0	40	KGAB	
O=C1CSC(=O)N1CCN(c1ccc(Br)cc1)[C@@H]1SC(=O)N(CCN2C(=O)c3ccccc3C2=O)C1=O	101075544	QQSKQOSFAIKBBG-JOCHJYFZSA-N	603.476	3.269	0	40	KGAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc(O)c(OCC)c1	102099146	AZIQVCNUSABZKX-YADHBBJMSA-N	534.535	3.338	0	40	KGAB	
CCN(CC)CCn1c(N)c([C@H](c2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O	102908513	KKSQQFHYGWGTEY-DEOSSOPVSA-N	544.622	3.391	0	40	KGAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Nc1ccc2c(c1)OCCO2	103071408	XAFPZXSCAWJBQH-UHFFFAOYSA-N	528.505	3.059	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222806935	CTVWQOVCQCMJFX-KRWDZBQOSA-N	538.066	3.209	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222824678	SGFNXPGMGHQQQU-QFIPXVFZSA-N	601.507	3.398	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222871174	ZKSSJYCLLJYAMW-MUUNZHRXSA-N	566.724	3.311	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222891844	NFJIANYPSIAVNK-HNNXBMFYSA-N	519.973	3.331	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	222944279	BKGSCEZSNFZAMX-FQEVSTJZSA-N	503.665	3.260	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223122014	JEJFWVOZWVDQJB-LJQANCHMSA-N	530.872	3.422	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223861197	BYKNLPJZBBDPJU-MRXNPFEDSA-N	514.019	3.197	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224034761	UFPNWZJUIMOFPR-GOSISDBHSA-N	540.082	3.457	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225396769	XOKWJDBMSGYSII-ZWKOTPCHSA-N	601.507	3.398	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225467160	PWRKHCDUCNSERK-KRWDZBQOSA-N	540.480	3.167	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1	225502596	AKNCIJQARBCCHD-UHFFFAOYSA-N	504.996	3.458	0	40	KGAB	
CS(=O)(=O)Nc1cc(C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)ccc1Cl	225970374	LTTGYSGQMGGRBR-HSZRJFAPSA-N	514.003	3.478	0	40	KGAB	
Cc1ncccc1C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCN(C)CC2)C1	257238675	HMAKDNHHXXZUPB-CVDCTZTESA-N	515.452	3.226	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260819812	XPYQQORJPYEHDI-QGZVFWFLSA-N	601.507	3.398	0	40	KGAB	
COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1	408706013	SUGJIHLQASCCCF-UHFFFAOYSA-N	503.621	3.134	0	40	KGAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)cc1	409364595	YOAKNXPMSJEMPS-UHFFFAOYSA-N	537.383	3.089	0	40	KGAB	
COCC(=O)N1CCN(Cc2cccc(OCCCn3cc(C)cn3)c2)C[C@@](O)(COc2cc(F)cc(F)c2)C1	585274999	SWFVUIAVIJYPFP-LJAQVGFWSA-N	558.626	3.040	0	40	KGAB	
CCc1cc2c(=O)n(CC(=O)N3CCCN(C(=O)CC(C)C)c4ccccc4CNCC3)cnc2s1	643557695	UKYMBWGTONQNQL-UHFFFAOYSA-N	509.676	3.422	0	40	KGAB	
O=C1NCCCCC2(CCN(Cc3ccnc(N4CCCCC4)n3)CC2)C(=O)NCCOc2ccccc21	643566060	OORNLUXLPZDVLP-UHFFFAOYSA-N	520.678	3.158	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	669440	MCGPKRZPCCBIJL-LWUPDDLQSA-N	536.606	3.131	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	2148809	KDJXMXZCOBPFGB-PNZYDNNZSA-N	560.584	3.384	0	40	KGAB	
CCOC(=O)c1sc(NC(=O)[C@@H](C)SC2=NN3CCCC(=O)N=C3S2)c(C(=O)OCC)c1C	3581448	IEFHNFXHDDXCAH-LLVKDONJSA-N	512.635	3.466	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccccc1	9295446	WRJSDDSEQDOGOY-LJJBLSSYSA-N	500.532	3.366	0	40	KGAB	
CCN(CCCNC(=O)CCCCCn1c(=O)[nH]c2cc(C(=O)OC)ccc2c1=O)c1cccc(C)c1	9529811	QLBBRNKSVPPMHB-UHFFFAOYSA-N	508.619	3.378	0	40	KGAB	
O=C(COC(=O)CCSc1ccc(F)cc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	12644759	AARPRHLROWBLCN-UHFFFAOYSA-N	517.000	3.164	0	40	KGAB	
C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1	14960423	VPNIQGRFZCTBEZ-SPTGULJVSA-N	578.735	3.027	0	40	KGAB	in-vitro
Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1C	19826640	QJQLYCFURFHEGE-SHQCIBLASA-N	513.646	3.218	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4F)CC3)cc2c1	19940729	XUPBNAJNPGOGJE-RLWLMLJZSA-N	517.609	3.307	0	40	KGAB	
C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)c1cccc(Br)c1	20023168	AABIYNCWGBYBBN-CQSZACIVSA-N	517.829	3.380	0	40	KGAB	
COc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)sc2c1	60209252	GAZAALNYPIAHJZ-ROUUACIJSA-N	532.688	3.311	0	40	KGAB	
CCn1cc(C(=O)N(C)Cc2ccccc2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1	67337255	HWYTUSUWRCHKJU-UHFFFAOYSA-N	502.040	3.340	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	100754221	NBWXBRKZDKNJHO-UQTDQPHJSA-N	537.638	3.399	0	40	KGAB	
NC(=O)C1(N2CCCCC2)CCN(c2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccccc23)CC1	102922261	BLSLMCDJIGAMDC-UHFFFAOYSA-N	598.527	3.183	0	40	KGAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccccc1OCc1ccccc1	103012275	SHAKEFLGMOSYGX-UHFFFAOYSA-N	537.638	3.375	0	40	KGAB	
C[C@@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCc2ccccc21	103072719	XNDSSKOPZLQMMK-GOSISDBHSA-N	534.663	3.357	0	40	KGAB	
Cc1cc(C)c(-n2c(O)c(C(c3ccccn3)c3c(O)n(-c4c(C)cc(C)cc4C)c(=O)[nH]c3=O)c(=O)[nH]c2=O)c(C)c1	103770589	JSXSXSUJYFEQTB-UHFFFAOYSA-N	581.629	3.202	0	40	KGAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c(C)c1	222791046	NHXXEBPYRNRYCJ-MHZLTWQESA-N	551.665	3.215	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223153842	HUPCGBCTCWNWRH-SANMLTNESA-N	525.646	3.364	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](Cc2ccccc2)C(=O)NCCCO)cc1	223233577	WBTAGUJWMMHKIM-GDLZYMKVSA-N	581.735	3.065	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223525502	KGOTYDFICUWQSJ-QHCPKHFHSA-N	584.492	3.370	0	40	KGAB	
C[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc(S(C)(=O)=O)cc1	223860513	CFAJWRSQZQYTLB-UUOWRZLLSA-N	514.625	3.065	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	224587432	XYNDBOSNQANQTD-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224858374	MMQQJUJKSASNEC-MRXNPFEDSA-N	528.444	3.298	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225392108	OQGBMDARLPFZBC-ZWKOTPCHSA-N	510.056	3.447	0	40	KGAB	
CC[C@H](C)[C@@H]1OC(=O)C(C)(C)[C@H](O)[C@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)OC(=O)[C@H](NC(=O)c2cccc(NC=O)c2O)[C@H](C)OC1=O	255980916	JIJATTFJYJZEBT-HXNGHRFPSA-N	698.766	3.072	0	40	KGAB	biogenic
COc1cccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260761999	DWLCHNBYNBJRFO-GOSISDBHSA-N	505.612	3.076	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260777278	YZXXFBMTFOBJCY-OAQYLSRUSA-N	503.665	3.492	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1	408713500	CVSGGBNPZFPZFY-UHFFFAOYSA-N	506.577	3.316	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC(=O)O)c(OCC)c4)c(=O)n32)cc1OCC	408935396	DSTLCHBFXGWZIJ-UTWPHBJQSA-N	661.527	3.440	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC	409160679	VSBDVVRONBGIRX-ZHGFHMGHSA-N	618.756	3.122	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	8425888	UUQPIUOHSCBRME-IMEWXKHHSA-N	541.423	3.486	0	40	KGAB	
Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(C(=O)c4ccco4)CC2)c2ccccc23)cc1C	9152495	YDFUXEVLPOOMBF-UHFFFAOYSA-N	516.583	3.283	0	40	KGAB	
CCCCNc1ccccc1C(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	12533507	XYUAUSPWRWHOFD-UHFFFAOYSA-N	510.012	3.368	0	40	KGAB	
CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	32960955	VEVPYPVHWDRYAZ-UHFFFAOYSA-N	515.632	3.044	0	40	KGAB	
COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1S(=O)(=O)N1CCCCC1	60018239	ISAPRCJAKNXGAP-UHFFFAOYSA-N	549.715	3.359	0	40	KGAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)cc1	97981527	MHTUAHSXWHUSJA-UHFFFAOYSA-N	535.666	3.399	0	40	KGAB	
CN1C(=O)N(C)[C@]2(c3ccccc3)N=c3s/c(=C/c4ccc(Br)cc4)c(=O)n3N[C@]12c1ccccc1	97999997	HEZFZRZDWSGYCE-IPDKQNQHSA-N	560.477	3.381	0	40	KGAB	
Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccccc2)c1	215993408	ALUSMISNFQZPAD-UHFFFAOYSA-N	537.623	3.420	0	40	KGAB	
Cc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(F)cc2)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	222855245	ONUFWKYMZNVLAV-HSZRJFAPSA-N	583.682	3.268	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224465969	JGKUZXACMAFZHA-NRFANRHFSA-N	503.665	3.268	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)cc1	260900030	UQOOJKSNMARFBW-GOSISDBHSA-N	524.481	3.320	0	40	KGAB	
Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(I)c(OCC(=O)O)c(I)c3)C2=O)cc1	409018642	NSNFDYNHRHUKTC-LZYBPNLTSA-N	661.190	3.199	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@H]1c1ccc(F)cc1	409145029	MFEFAOQGBZSUIE-MOBKVPTQSA-N	505.571	3.063	0	40	KGAB	
COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br	409211951	OUTILXZHGDBGMX-LZYBPNLTSA-N	540.729	3.325	0	40	KGAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O	409243304	ZZAFLMQHYOATNM-RIYZIHGNSA-N	525.153	3.457	0	40	KGAB	
COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H]1CC(=O)N(C)[C@@H]1c1ccc(OC)c(OC)c1OC	524730530	MBRAEVPSSZSKFZ-LDXFMPRXSA-N	531.694	3.361	0	40	KGAB	biogenic
Cn1c(=O)n(CC(=O)N2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)c2ccccc21	643555902	DYQKUOQAPDLCQP-UHFFFAOYSA-N	504.631	3.261	0	40	KGAB	
CC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CN2CCC(C)CC2)CC(=O)N1	643556691	OLBCIEMFQPYNMU-QFIPXVFZSA-N	521.102	3.334	0	40	KGAB	
Cc1c(C(=O)N2CCC3(CCCCNC(=O)c4ccccc4OCCN(C)C3=O)CC2)nnn1-c1ccc(F)cc1	2037884787	BCTJQZFGUANSKB-UHFFFAOYSA-N	562.646	3.388	0	40	KGAB	
COc1ccc(CNC(=O)CC[C@H]2N=C3c4ccccc4N=C(SCC(=O)Nc4cc(C)n[nH]4)N3C2=O)cc1	2967312	UTLHNJLSZXMZEO-OAQYLSRUSA-N	545.625	3.154	0	40	KGAB	
O=C(CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc2c(c1)OCO2)NCc1ccco1	2976202	AKKBJWMLNZCPCF-UHFFFAOYSA-N	534.594	3.012	0	40	KGAB	
CC(=O)O[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1cnc2c1c(=O)n(C)c(=O)n2C	4430717	ZEAWAHCVSATNNH-SANMLTNESA-N	538.604	3.374	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(Cc1ccc(OC)cc1)C(=O)c1snc(C(N)=O)c1N	6462112	GIPIQFYLFKFBGE-HXUWFJFHSA-N	513.620	3.423	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@H](C(=O)NC[C@H]2CCCO2)c2cccs2)cc1	6973527	LSFTWDNMHWQVPJ-LXFBAYGMSA-N	606.705	3.493	0	40	KGAB	
O=C(NCCNS(=O)(=O)c1ccccc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	8773070	GLOILQUMTZOHJA-UHFFFAOYSA-N	500.417	3.277	0	40	KGAB	
CCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1	9113598	DRCKIKFFAPFAJT-UHFFFAOYSA-N	502.330	3.374	0	40	KGAB	
COc1cccc([C@@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1OC	13029901	RTDUAOQDKPTCEF-FNZWTVRRSA-N	521.618	3.256	0	40	KGAB	
CCOC(=O)c1ccc(N2C(=O)CS[C@H]2c2ccc(OC(=O)C[C@H]3SC(=O)NC3=O)c(OC)c2)cc1	59690534	KVXDZLKCNCSLCX-GCJKJVERSA-N	530.580	3.298	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC	60060575	JNDBBEONUPTLDB-UHFFFAOYSA-N	597.675	3.437	0	40	KGAB	
COc1ccc(C[C@@]2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1	70671716	QKRFQDXAJJWWGQ-PHKGMDLESA-N	561.038	3.442	0	40	KGAB	biogenic
CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)NCCc1c[nH]c2ccccc12	70680611	YVWNCHQJIKUGDZ-SANMLTNESA-N	556.754	3.474	0	40	KGAB	biogenic
COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1SCC(=O)Nc1cccc(C)c1	97985099	VCJXYZMWBLCZCT-UHFFFAOYSA-N	636.756	3.266	0	40	KGAB	
COCCO[C@H]1[C@@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@@H]1n1cc(C)c(=O)[nH]c1=O	100219124	WIPCVBQXKBWNRC-GIGUTINRSA-N	618.683	3.161	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)cc1	100335250	JUJIOUIDZLJFSS-YKGWIAGDSA-N	585.617	3.441	0	40	KGAB	
COc1ccc(C=O)cc1Cn1c(=O)n(Cc2ccc(C(=O)NC(C)C)cc2)c(=O)c2cc(OC)c(OC)cc21	101916289	MBLRAJVXVCNJBN-UHFFFAOYSA-N	545.592	3.236	0	40	KGAB	
CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NC(c1ccccc1)c1ccccc1	103047174	JYAVWLTTYXIJFI-AREMUKBSSA-N	567.733	3.465	0	40	KGAB	
CCCCn1c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)nc2cc(S(N)(=O)=O)ccc21	103088331	BNCNRGFNFKSICF-UHFFFAOYSA-N	560.123	3.118	0	40	KGAB	
NS(=O)(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)cc1	103853599	WNSRJXQPIDSREG-NVIQENEESA-N	525.024	3.285	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	222560801	CQYKJUAACJJZAP-XMMPIXPASA-N	515.582	3.117	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222640486	XDYGQURGVWLJNQ-HSZRJFAPSA-N	520.671	3.387	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCCO2	222763268	MWVHMFAHULJBQU-HNNXBMFYSA-N	544.457	3.084	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223699814	UTLJRSIVPBRNKR-XMMPIXPASA-N	515.676	3.420	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224219670	NZPPOHMXWAGEMN-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224283421	IAVNUVOXZAORFU-FQEVSTJZSA-N	526.055	3.067	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224724060	OLMNBDYWFKPJIM-NRFANRHFSA-N	538.066	3.414	0	40	KGAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225023046	LDAZFCAOSVUWMH-XMMPIXPASA-N	543.686	3.480	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225698545	NJXOQDXUDGXVDH-SFHVURJKSA-N	524.481	3.405	0	40	KGAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2O1	260743271	OMWDQLISFJCOSX-HFZDXXHNSA-N	537.613	3.337	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260999929	RMWVAZHCKCVZJG-SFTDATJTSA-N	531.675	3.254	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)NCCCN1CCOCC1	408597790	YFAGXDJMMVVTFH-UHFFFAOYSA-N	502.420	3.012	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1	408823484	FMZQXYABQNJLOT-DIXABZHVSA-N	520.607	3.049	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1OC	409087700	JLVIYRPVQDKKBN-WDONWYDGSA-N	614.518	3.338	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)cc1	409109332	BTYLWEZARHSBLA-KZYHYKASSA-N	551.624	3.291	0	40	KGAB	
Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(I)cc4)C3=O)ccc21	409351258	SRABJJOZAVMEMU-LICLKQGHSA-N	548.362	3.157	0	40	KGAB	
CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cnc(N(C)C)nc3)CCO2)C1=O	643557271	USFIVWBKCLDLKX-NDEPHWFRSA-N	509.651	3.188	0	40	KGAB	
CN1CCN(CCOc2ccccc2CN2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)CC1	643569655	OJRMWLGWDFUWOW-UHFFFAOYSA-N	545.684	3.467	0	40	KGAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)Nc1ccc2c(c1)OCCO2	3376103	HQPQSJZXZLDYEY-UHFFFAOYSA-N	529.398	3.347	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@H](C)C(=O)NCCC(C)C)n2)cc1OC	6134031	IUWUAFLSHZAQML-GOSISDBHSA-N	512.586	3.076	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3OC)CC2)cc1C	22247248	IXZNIRPUNWREQT-DEOSSOPVSA-N	523.655	3.251	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1	22247733	DZVDWGGJTUFIRN-AREMUKBSSA-N	511.619	3.463	0	40	KGAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	59852601	RXFXJYLVDSQZDN-UHFFFAOYSA-N	541.586	3.251	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3C)cc2)n1	59853704	ILQGEHZEMPUMMD-UHFFFAOYSA-N	529.644	3.239	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2)cc1	60028350	JSPUVZOZXZUMSA-UHFFFAOYSA-N	537.623	3.420	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(=O)(=O)N(C)C)cc2)cc1	67190015	ZVIZYHFQMVKQPW-UHFFFAOYSA-N	502.618	3.047	0	40	KGAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)O[C@H](C)C(=O)Nc1ncc(Cl)cc1Cl	97980039	YSYDRJCHMVMLBU-NAGRZINJSA-N	521.810	3.490	0	40	KGAB	
COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1SCC(=O)Nc1ccc(F)cc1	97985100	TYBHQTHQMUONIE-UHFFFAOYSA-N	640.719	3.097	0	40	KGAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@@H](C)n4nc(C(F)(F)F)c(Cl)c4C)[C@H]3SC2)s1	100991021	ZTQOKUYLKZQROV-CFEGQOMGSA-N	583.039	3.116	0	40	KGAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc(OC)cc1OC	102252492	YOBWFKNHHZGVED-YADHBBJMSA-N	534.535	3.251	0	40	KGAB	
CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)CCNC1=NS(=O)(=O)c2ccccc21	103120833	RENPSYSSTQVGSD-UHFFFAOYSA-N	547.636	3.264	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	103692634	RXIOQRJGJTYZPF-OWKJSNILSA-N	618.975	3.281	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	107654778	ZOWQKSIOJKDUJV-FPDADZIKSA-N	610.685	3.155	0	40	KGAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)cc1Cl	139709836	XWJDBILIEDRYBK-HNNXBMFYSA-N	539.035	3.338	0	40	KGAB	
COCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	150495084	MHUOVWRPFWOEKO-UHFFFAOYSA-N	637.093	3.430	0	40	KGAB	
CC[C@H](C)[C@@H]1OC(=O)C(C)(C)[C@H](O)[C@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)OC(=O)[C@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O	150652882	JIJATTFJYJZEBT-LLLFFQMLSA-N	698.766	3.072	0	40	KGAB	biogenic
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	222542339	PZAKCDYOPXBTBF-GBXCKJPGSA-N	503.665	3.346	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223207656	ZQUHTINSCBZWQL-SANMLTNESA-N	565.692	3.308	0	40	KGAB	
C[C@@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223226156	VMOYVPREWSEKDR-AWEZNQCLSA-N	506.631	3.395	0	40	KGAB	
Cc1ccc(CNC(=O)[C@@H](c2ccccc2)N(Cc2ccc(F)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223468484	QBZAZGIWDSDVJC-AREMUKBSSA-N	511.619	3.412	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3cccc(CN4CCOCC4)c3)Oc3cc(C)ccc32)cc1	224741028	MHJLZXAQGYZACH-NDEPHWFRSA-N	551.665	3.109	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225161931	WOLDZBYDTXJVCK-SFHVURJKSA-N	527.062	3.426	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	225195604	VRYUEXMDTDJRSC-AWEZNQCLSA-N	505.946	3.288	0	40	KGAB	
CC(C)Cc1cc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)n(C)n1	257238815	HMQXGHZHLCTHHC-CYFREDJKSA-N	503.043	3.431	0	40	KGAB	
Cc1n[nH]c(C)c1CCC(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)CC1	257316978	VHUWORSIMLCAKF-UHFFFAOYSA-N	516.086	3.464	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	260882339	IXXKGXUMMZUUIF-HSZRJFAPSA-N	533.691	3.440	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)N1CCCCCC1	408592986	LIQJKXTXTAWSRB-UHFFFAOYSA-N	500.621	3.330	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)Cc2ccc(Cl)cc2)c(C)c1	408620762	LRVGGBDBEYYNLA-UHFFFAOYSA-N	508.084	3.295	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)c(OC(C)=O)c(OC)c4)c(=O)n32)cc1OCC	408945980	OLGBGTZLRVQDRI-VWHXEVSBSA-N	678.501	3.354	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2ccc(F)cc2)cc1OC	409168377	QVFSNYXCODADMO-UHFFFAOYSA-N	551.618	3.073	0	40	KGAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CCC(=O)N[C@@H](CC(C)C)C(=O)NCCCOc3ccccc3C(=O)N2)cc1OC	643567800	WXYDAVIQAANFOC-UIOOFZCWSA-N	610.752	3.151	0	40	KGAB	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccccc4Cl)CC3)cc21	717294	YZVIRISNWADVOU-UHFFFAOYSA-N	516.982	3.349	0	40	KGAB	
CC(C)C[C@@H](C(=O)N1CCOCCOCCN(C(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)CCOCC1)N1C(=O)c2ccccc2C1=O	4018415	HNSZTDXGVSPRHK-MEKGRNQZSA-N	704.821	3.129	0	40	KGAB	
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	19826166	IRCOODGSVLVMGF-WIOPSUGQSA-N	503.582	3.053	0	40	KGAB	
Cc1ccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC2CCCCC2)cc1	19941286	ASSVWXHFAXXJCB-QATCLMTPSA-N	527.643	3.282	0	40	KGAB	
O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc(C(=O)O)cc1	19951145	KOHYFKGKYPZULP-ZVHZXABRSA-N	516.373	3.493	0	40	KGAB	
CCOC(=O)c1cc(C(=O)OCC)c(=O)[nH]c1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	20366409	SRPHUICXAVSYKR-UHFFFAOYSA-N	502.877	3.122	0	40	KGAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(c2ccccc2F)CC1	22860504	KFYDLSMBCVEEOQ-UHFFFAOYSA-N	525.602	3.137	0	40	KGAB	
COC(=O)c1cc(-c2ccc(C)cc2)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C/c2ccccc2)n1	32824443	LLZAAKLYEGOGPN-DHZHZOJOSA-N	510.554	3.095	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2c[nH]c3ccccc23)c1N	38145855	ISXOASUSTHRTDQ-KSFYIVLOSA-N	536.589	3.128	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1	38755788	ROLDHPCYAFLXKH-UHFFFAOYSA-N	514.629	3.450	0	40	KGAB	
NC(=O)C[C@H](NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C1=O)C(=O)O	70705574	FZBOMFGUINLERS-KJOQGJGQSA-N	586.004	3.363	0	40	KGAB	biogenic
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3cc4c(cc3C(C)=O)OCO4)C2=O)cc1	102408554	URUWQSOFUJADPK-UHFFFAOYSA-N	531.521	3.069	0	40	KGAB	
CCCCCn1c(COc2ccc(C)cc2)nnc1S[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	103063790	IDHMNZSPRJRTPO-HKFGFSCZSA-N	620.725	3.104	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222798852	LVHHTBJYPKPDGV-OAQYLSRUSA-N	569.680	3.379	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223937660	FBCCTWXENYDXMG-OAHLLOKOSA-N	546.473	3.330	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)s1	224239902	WQKHXTSKDBFTCP-UHFFFAOYSA-N	510.594	3.085	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224370100	AUBHZNPXBOTALJ-LJQANCHMSA-N	528.444	3.298	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224496535	FFIRTTURPMJMIJ-IBGZPJMESA-N	538.508	3.447	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224686037	BLWWKOXFPCFSBD-HXUWFJFHSA-N	506.024	3.064	0	40	KGAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225053198	LLGVQMQGWODKQR-SFHVURJKSA-N	524.481	3.201	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225314733	PRFDFVKHCBVIAI-DEOSSOPVSA-N	559.685	3.446	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1S(=O)(=O)N1CCCCC1	225701241	ITJSNSAVDBWGFH-UHFFFAOYSA-N	572.090	3.428	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	260923740	UKRHBMWIIOGDTD-MSOLQXFVSA-N	510.056	3.447	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	408630453	UUFUZQNGKGXZNT-UHFFFAOYSA-N	500.573	3.494	0	40	KGAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)cc1	408705984	SBTKUBLMQXZBOH-UHFFFAOYSA-N	547.655	3.213	0	40	KGAB	
COc1ccc(-c2nnc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)o2)cc1OC	408714840	XOIQAKBKYVSDNQ-UHFFFAOYSA-N	514.604	3.122	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OCC	408738613	MLQDKDYPENMSQX-FCKOQQNDSA-N	508.596	3.214	0	40	KGAB	
COc1ccc([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	409021513	KXVYAQKEWNNXAS-YXFINDDBSA-N	601.475	3.421	0	40	KGAB	
CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OCC	409099229	KFSXYYFIZRALTE-ZRRZQRFHSA-N	516.366	3.388	0	40	KGAB	
Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)c1C	409276507	RZYQLJCOYCTDHO-HYARGMPZSA-N	509.584	3.216	0	40	KGAB	
CCOC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)c1	409387202	OKNDHRDHYSKPBZ-IZLXSDGUSA-N	681.603	3.205	0	40	KGAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN3CCCC3)cc2)CCC(=O)NC2(CCCC2)C(=O)N1	643571569	GFHVTNDQCCANBU-VMPREFPWSA-N	617.791	3.440	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	669785	NTRSVWFULBKSMJ-CBYYHRJHSA-N	538.622	3.310	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C\c3ccc(C(=O)OC)cc3)c2=O)=N1	2177430	NIRBBDITDAUZTA-DLBLZJNESA-N	520.607	3.374	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccc(Cl)c(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1OC	2959286	HBJCMRRJSNHUOJ-YLJYHZDGSA-N	510.037	3.010	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1	6904141	MKNLCIONLUAOLH-ABYGYWHVSA-N	555.635	3.326	0	40	KGAB	
Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@@H]1[C@@]1(C3)C(=O)NC(=O)N(C2CCCCC2)C1=O	16974376	QDKIITKWRHUGJP-MNNSJKJDSA-N	511.582	3.060	0	40	KGAB	
Cc1ccc(SCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1C	24772920	VCRMWMIWIVJHOH-UHFFFAOYSA-N	524.643	3.108	0	40	KGAB	
Cc1ccccc1CN(CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1	59837825	CJOWJKOKCOYANT-UHFFFAOYSA-N	592.139	3.177	0	40	KGAB	
CCc1ccc(N2C(=O)NC(=O)[C@](Cc3ccc4c(c3)OCO4)(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1	70669776	HILTXDFKPYQKMP-MODXFSQWSA-N	568.630	3.071	0	40	KGAB	biogenic
CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)N[C@@H](C(=O)O)C(C)C	70699711	KNIMEWWMESSRKF-LFWUJFFNSA-N	530.625	3.394	0	40	KGAB	biogenic
COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)S(C)(=O)=O)cc1Cl	100094369	GTWCWZQJMRWING-CYBMUJFWSA-N	545.064	3.399	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)ccc1N1CCCC1	103049532	DXFJWCWNKAIFDY-OYRHEFFESA-N	552.653	3.376	0	40	KGAB	
O=S(=O)(c1ccccc1)n1c(I)cc2ccc(I)nc21	108339554	JPAIXKCJNSHZGT-UHFFFAOYSA-N	510.094	3.483	0	40	KGAB	
C[C@@H](C(=O)NCCO)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222787179	USZJFQHMAZRAOG-SFHVURJKSA-N	564.035	3.185	0	40	KGAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NCCc2ccccc2)cc1	222937552	VINIGKBYFZDLDH-QHCPKHFHSA-N	537.682	3.233	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223314413	YWQBEKFKOMWMLZ-FQEVSTJZSA-N	533.453	3.299	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(OC)c1	223878680	UFOVVSJPCYOHMS-SFHVURJKSA-N	535.638	3.085	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O	224002780	NABZIBQQCLAQDW-NRFANRHFSA-N	503.665	3.412	0	40	KGAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224351014	QQQSUXYDSLNTIC-DEOSSOPVSA-N	537.613	3.137	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224554143	JSELQZRQKZHXTC-XMMPIXPASA-N	559.685	3.446	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	224722316	LSJRDCDUQBMDSK-KRWDZBQOSA-N	552.491	3.360	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224729889	FISIZIBSLURBGV-QFIPXVFZSA-N	502.681	3.168	0	40	KGAB	
COc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	224950620	VANWITAMRDDFDN-LJQANCHMSA-N	527.643	3.096	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)C)c1	225508687	ITOFCEQLLZJYNX-QFIPXVFZSA-N	502.681	3.167	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(OC)c1	225699496	KGYLMHUEVQWQCK-SFHVURJKSA-N	584.533	3.422	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C(=O)Nc4cc(C)on4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)c1	227141904	RNRGLVKXONCARU-XWSOBVQYSA-N	532.597	3.318	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c2ccccc2O1	260752254	XWCCXIKDWSOKQD-IFXJQAMLSA-N	513.399	3.361	0	40	KGAB	
Cc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)CC1=O	408658375	RFJJEYXKHMYLTE-CYBMUJFWSA-N	508.756	3.086	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1)c1ccc2c(c1)OCO2	408705419	FHABLGAHZVHLLH-UHFFFAOYSA-N	561.638	3.328	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037134	XOWSSBGMFFLOPD-YCLJBNKMSA-N	780.590	3.216	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409117783	PEPRZXWCKJCGLF-ZHHPLPSFSA-N	567.067	3.097	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)c2ccccc2)cc1OC	409178554	MPRRZBBMGQTSJO-UHFFFAOYSA-N	525.627	3.257	0	40	KGAB	
NC(=O)C[C@@H](c1cccc(OCc2ccccn2)c1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O	524731111	KLDQPLAVLABVGM-QTISVLPJSA-N	568.630	3.108	0	40	KGAB	biogenic
O=C(Cc1c[nH]c2ccccc12)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578376	AZABFEQHPTXVNN-WUFINQPMSA-N	548.684	3.055	0	40	KGAB	
COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(F)c5)n4)CO[C@H]23)c1	8253879	GFCHYMMFSOBPFP-FNAHDJPLSA-N	509.563	3.003	0	40	KGAB	biogenic,in-vitro
COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2c(NC(=O)c4ccc5c(c4)OCO5)ccc(=O)n2C3)cc1	8300387	CWPJNHQHVPFJSZ-FUHWJXTLSA-N	502.527	3.489	0	40	KGAB	biogenic,in-vitro
CC(=O)OC[C@H]1O[C@@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8417084	FPRYYLFGRJZXPA-RROYZXCFSA-N	616.670	3.308	0	40	KGAB	
CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1	9445189	WQFRKORBQVVBJE-UHFFFAOYSA-N	508.647	3.149	0	40	KGAB	
O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12)Nc1ccc2c(c1)OCCO2	9519812	CCPQJRREQLXKJL-UHFFFAOYSA-N	511.600	3.228	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)N2CCCC[C@H]2C)nc2ccccc2c1=O	12630716	YMGNQDWYWDCLQJ-GOSISDBHSA-N	514.673	3.438	0	40	KGAB	
CC1(C)[C@H]2CC=C(COC[C@H](O)CN3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)[C@@H]1C2	13147670	HZFSWAOXKKNJDB-DWLFOUALSA-N	502.599	3.382	0	40	KGAB	
Cc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1C	13614691	QXBDEYFTWYJORH-DEOSSOPVSA-N	513.641	3.006	0	40	KGAB	
COc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1	19940416	FRCDVCQSROXXHE-MUUNZHRXSA-N	521.625	3.479	0	40	KGAB	
COc1cccc(CN2CCN([C@H](c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)c1	22869855	GJVBGNDACSPKTA-RBJSKKJNSA-N	543.672	3.226	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NC3CCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2	96222511	SHBRFILAGHXRTJ-NRFANRHFSA-N	509.603	3.334	0	40	KGAB	biogenic
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	100308057	WRVKQMKLHZFGRH-GWXSLXSZSA-N	568.607	3.436	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)no1	222736605	KZBIRWLXMIPBHC-UHFFFAOYSA-N	542.658	3.313	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)c2ccccc2O1	222763470	SDOISCOMYKAPHE-XMMPIXPASA-N	510.568	3.450	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223049758	ZROWOMOPUQDXTI-SFHVURJKSA-N	524.481	3.385	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223439404	FHGPNHXEBRSRGN-VWLOTQADSA-N	569.655	3.487	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225123902	QNBNTANMRPQOPK-HSZRJFAPSA-N	506.644	3.081	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225641067	ALZGSSCPAVYTBA-AWEZNQCLSA-N	512.415	3.080	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)Cc2ccccc2)cc1	225999188	LSQZEFNPYZMTDA-UHFFFAOYSA-N	515.657	3.383	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)c2ccccc2O1	226045681	KJCOFLFTYBSDEP-DEOSSOPVSA-N	524.595	3.162	0	40	KGAB	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)[C@@H]21	257198740	HOEQSKLDLWIEGT-IRGZSKFZSA-N	554.603	3.016	0	40	KGAB	
O=C1NC[C@@H](Cc2ccccc2)NC(=O)C2(C/C=C/COc3ccccc31)CCN(C(=O)c1cnccn1)CC2	257343123	ZROBPEIXKAAMCC-DGQXCUQSSA-N	539.636	3.195	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	260772272	GWXLWFILCUDJHN-HXUWFJFHSA-N	501.649	3.327	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCCO2	260945815	QKJHHDMQWSVWOY-LJQANCHMSA-N	552.093	3.457	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	261038767	YHKNFUBUXLCOTQ-LEWJYISDSA-N	503.665	3.492	0	40	KGAB	
O=C([C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408715052	ZAXFBNQRXLLABE-SANMLTNESA-N	556.040	3.369	0	40	KGAB	
Cc1ccc(CN(Cc2ccc(/C=c3\sc4n(c3=O)CCN=4)o2)S(=O)(=O)c2ccc(Cl)cc2)cc1	408826134	CAWDBIASOIKNAS-UCQKPKSFSA-N	528.055	3.318	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1	409270587	QZQXDPPDEVMCJC-UHFFFAOYSA-N	529.640	3.314	0	40	KGAB	
CCOC(=O)[C@@H](C)Oc1cc(Br)c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	409399226	GRCCGFYXVACHLE-VJMCZWTHSA-N	551.346	3.261	0	40	KGAB	
Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)Cc3noc4ccccc34)CCO2)ccc1Cl	585286823	QYJZLGYKMUWXTF-NDEPHWFRSA-N	541.048	3.173	0	40	KGAB	
Cc1ccc(OCCNC(=O)[C@@H]2CCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](C(C)C)COc3ccccc3C(=O)N2)c(C)c1	643571488	CEHIWORLVGRFLO-DTXPUJKBSA-N	644.769	3.344	0	40	KGAB	
CC(C)n1nccc1C(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3	2037885107	ZHZCYSHNFPRBCU-UODIDJSMSA-N	547.700	3.285	0	40	KGAB	
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl	720391	LAFHARLSRDFFQT-REWPJTCUSA-N	579.126	3.370	0	40	KGAB	
CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O	4766371	XPRSEIKFJNFVNN-UHFFFAOYSA-N	512.054	3.476	0	40	KGAB	
CCN(CC)CCCNC(=S)N(CCCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O	6193058	CAIGXPSMUGVXBM-UHFFFAOYSA-N	501.741	3.276	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(O)c2)cc1	6601269	PZRLPTOKWWLLTP-FQEVSTJZSA-N	511.604	3.231	0	40	KGAB	
COc1cc(Cl)ccc1S(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(Cl)cc2OC)CC1	9995020	GMMQHNYZFJFKDS-UHFFFAOYSA-N	509.433	3.096	0	40	KGAB	
CC(=O)Nc1ccc(SCC(=O)N2CCN(C(=O)CSc3ccc(NC(C)=O)cc3)CC2)cc1	12533680	SBWGQTNQBFJOSO-UHFFFAOYSA-N	500.646	3.159	0	40	KGAB	
O=C(C[C@H]1C(=O)N(CCN2CCOCC2)c2nc3ccccc3n21)Nc1cccc(OC(F)(F)F)c1	39964045	KZKWCTNFZLTVHC-FQEVSTJZSA-N	503.481	3.184	0	40	KGAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O	60028268	OZUKWEXXJGZFKF-QFIPXVFZSA-N	531.660	3.386	0	40	KGAB	
CCCCN1CCN(C(=O)c2cn(CCC)nc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)CC1	67337396	WNHLGXYUHMDLPT-UHFFFAOYSA-N	537.130	3.015	0	40	KGAB	
O=C(C[C@H]1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4)CC3)N2C1=O)NCc1cccs1	101385318	LVKRGLIEMXNWII-XMMPIXPASA-N	572.716	3.495	0	40	KGAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1	138973116	YDSZTVWJQCLTQD-FQEVSTJZSA-N	523.586	3.226	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)cc2)cc1	215956659	LODCOKHPZIJCCV-QFIPXVFZSA-N	552.030	3.315	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223442913	ZKRWBOOLZZLYJG-ARNLJNQMSA-N	505.590	3.243	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224005023	DGVILLQSRDZISA-QHCPKHFHSA-N	549.690	3.202	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224551232	CZLPWZMZZGFQBD-HSZRJFAPSA-N	525.618	3.463	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224659114	VBMSWUVDBAHZII-LJQANCHMSA-N	521.083	3.429	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224728757	LVSRTDBRPSBVSO-FFZOFVMBSA-N	504.425	3.032	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224790844	ZAVPVYQVGVVAHE-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
CSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1	225237777	NFXAZIKGUHVGPI-UHFFFAOYSA-N	511.423	3.158	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225479621	JEYQPAIXSSCGMX-AWEZNQCLSA-N	561.296	3.141	0	40	KGAB	
COC(=O)[C@H]1O[C@H](OCC(=O)[C@@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O[C@@H]6O[C@@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)CC[C@@]5(C)[C@H]4CC[C@@]32C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257349771	RAIBITXWBRGLTR-LYPFQCDTSA-N	967.024	3.002	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	260881759	CAKCEVDVBWCBHV-OFNKIYASSA-N	503.665	3.492	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260899310	NXACZBGDIMKDEE-GOSISDBHSA-N	510.056	3.304	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)N1CCN(C/C=C/c2ccccc2)CC1	408593671	NSXZRHSHSNTRQV-RMKNXTFCSA-N	504.052	3.361	0	40	KGAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O	408691193	YTSUNCHLEZXQKH-INIZCTEOSA-N	501.333	3.328	0	40	KGAB	
COC(=O)COc1c(I)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1I	408902590	KSAWTEVYPHMKLG-NVNXTCNLSA-N	618.190	3.218	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409120010	SEAHZMKUPDMLDY-KZYHYKASSA-N	565.607	3.295	0	40	KGAB	
COc1cc(C(=O)O[C@H](C(=O)Nc2ccc(N(C)C)cc2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O	409374920	BPZZBIYNPLQPBU-WUFINQPMSA-N	652.609	3.095	0	40	KGAB	
O=C1N[C@H]2CCN(C(=O)COc3ccccc3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037885136	HQMWFWHIAHWZGR-FPNNDXFKSA-N	545.680	3.273	0	40	KGAB	
CC(=O)Nc1ccc(C(=O)c2sc(-c3c(N)n(C)c(=O)n(C)c3=O)nc2-c2ccccc2Cl)cc1	2659632	NBQSVNSMHPBLRU-UHFFFAOYSA-N	509.975	3.300	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)N3CCN(C(=O)c4ccco4)CC3)ccc2C)cc1	3333396	SEIWLEHRNRFADV-FQEVSTJZSA-N	539.610	3.227	0	40	KGAB	
CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCN(C(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)CC)CCOCC1	4018390	KZVALMGQIWHNES-XITCCLNHSA-N	752.997	3.110	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1	12477735	PSJBXHQZVRNQDN-ZCYQVOJMSA-N	520.634	3.321	0	40	KGAB	
CC(C)N(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccccc1	14358187	CWADZQCEOGHIHO-UHFFFAOYSA-N	529.659	3.296	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2cc(Cl)ccc2C)CC1	19973293	BEPBCXJKPNZFJI-DEOSSOPVSA-N	524.025	3.043	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc(OC)cc1OC	59418380	UHORZCCEGHEPIK-IYMWYRQMSA-N	514.987	3.175	0	40	KGAB	
COc1c(Br)cc(Br)cc1CC1(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(=O)N(C)C(=S)N(C)C1=O	79204391	ONYLZMQSTCQFRI-WBVHZDCISA-N	652.409	3.245	0	40	KGAB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)CC1	100759995	JGVLNLDNCBFFKA-WWNPGLIZSA-N	515.651	3.368	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	222613995	AIEJSNALRLQZQQ-SFHVURJKSA-N	531.581	3.332	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223292278	AREINGGXJGSFFY-GDLZYMKVSA-N	531.653	3.163	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223756824	LWAALACZVRADIB-IBGZPJMESA-N	509.072	3.123	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCCO2	224195830	WICPZZGQAAOUSK-NRFANRHFSA-N	531.675	3.112	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224494646	HWZXPJZIGUIYLJ-IBGZPJMESA-N	538.508	3.447	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224498481	UVEAEVOTRFATJF-GOSISDBHSA-N	512.415	3.081	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224865876	QDKNFEBUQWAPLR-OAHLLOKOSA-N	501.983	3.328	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225066377	RPJJXODSWAFFFQ-VQTJNVASSA-N	519.664	3.110	0	40	KGAB	
CC(C)c1nc2cc(C(=O)N3CCC4(CC3)COC[C@@](C)(O)[C@H](n3cnc5c(N)ncnc53)C4)ccc2[nH]1	257258267	KTBGOMQGZZDPJF-FQRUVTKNSA-N	518.622	3.043	0	40	KGAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)cc1O[C@@H](C)C(=O)O	409399223	IKGAFIKGIZYMET-URXIRXLPSA-N	537.319	3.172	0	40	KGAB	
COc1cccc(CN2CCN(CC(=O)N3CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)C[C@H](C(C)C)[C@H]3c3cccc(OC)c3)CC2)c1	643585164	RFWWSMIQSDYFEB-GWPDCMAISA-N	712.929	3.059	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1	6075019	SHABXXNXSMWOSD-FQEVSTJZSA-N	511.604	3.144	0	40	KGAB	
COc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(O)c2)cc1	6134245	MMAOUJCQMYABBH-OAQYLSRUSA-N	511.604	3.089	0	40	KGAB	
Cc1c(NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)c(=O)n(-c2ccccc2)n1C	6146523	MTAHDXFFHVRWKW-UHFFFAOYSA-N	520.567	3.309	0	40	KGAB	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc(N4CCN(C)CC4)o3)c2=O)=N1	8767091	AVZCNRXTIXUPCD-VOZFUJEASA-N	541.073	3.185	0	40	KGAB	
COc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2c1	20080243	LDDKMQRXIFTOIF-YIXXDRMTSA-N	529.645	3.231	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1	30858662	NJQRPCQSEZDLSH-UHFFFAOYSA-N	516.041	3.072	0	40	KGAB	
O=c1c(C(c2ccc(Br)cc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2	33353071	DABLXYJWGJFYIK-UHFFFAOYSA-N	535.445	3.146	0	40	KGAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	102642876	HNFWXHUZORUFNP-JBCNATCCSA-N	507.637	3.377	0	40	KGAB	
Cc1cc(NC(=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)no1	169366770	VLTALBNDTZYDIK-XXHGSRLLSA-N	512.994	3.231	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(Br)c(Br)c1O	214273901	MNUOBMAFNXGXOJ-XYOKQWHBSA-N	550.225	3.211	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Br)c(C)c3)S(C)(=O)=O)cc2)n1	215952568	ZNKKBRKOHNZBAN-UHFFFAOYSA-N	568.475	3.061	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222468433	CUXATYLKJYBCGX-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1	223007734	MVVRHKWUCNYGDZ-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	223483698	JPIQZBWGABCQFL-OAQYLSRUSA-N	503.665	3.412	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223484500	KHJJTOGJCXWDRQ-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224751919	MWVTXVMEYZCZGN-QFIPXVFZSA-N	537.654	3.189	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2	260749152	CLDMLDZITPOXCS-RUZDIDTESA-N	551.665	3.266	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260940505	IPVJKJBHJOBDPO-AVRDEDQJSA-N	535.638	3.085	0	40	KGAB	
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)C1=O	409067241	PWHUHNXVFNDEOV-AUEGDVLESA-N	523.155	3.273	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C3/C(=O)N(CC)c4ccccc43)c2=O)=N1	409145321	NQIVGKWGPYRDFY-ZZIWUOEGSA-N	531.634	3.324	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	409161811	ZIZAMUNRZVDHLE-WYWXSHKMSA-N	560.575	3.426	0	40	KGAB	
COc1ccc(CCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC	409175702	AOASHXSWNGRLLY-UHFFFAOYSA-N	530.574	3.168	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@H]1NCc1ccccc1	575424116	SRTBJZVLXBKHDO-RPWUZVMVSA-N	514.669	3.150	0	40	KGAB	
COc1ccc(CCNC(=O)COC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC	6162684	HPKPGISAJSCZJO-UHFFFAOYSA-N	512.353	3.008	0	40	KGAB	
COc1ccc2c(C)c(CCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)c3ccccc3)c(=O)oc2c1C	12882012	FVMFAHOQBBJOKK-BJKOFHAPSA-N	508.571	3.434	0	40	KGAB	biogenic
CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(=O)[nH]c1=O	23079884	JLONVRDGCLDRBQ-UHFFFAOYSA-N	503.559	3.022	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1	41077584	JKHLBTOQFTZHTP-UHFFFAOYSA-N	525.656	3.032	0	40	KGAB	
CCOC(=O)C1CCN([C@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	57594775	BYNKDTBOCDRWQZ-XMMPIXPASA-N	520.565	3.075	0	40	KGAB	
Cc1ccccc1CN(CC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1	59837814	ZRLSKULGLHPJLY-UHFFFAOYSA-N	550.102	3.406	0	40	KGAB	
CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	59928724	WYYSNQKWBMDAMR-UHFFFAOYSA-N	555.628	3.244	0	40	KGAB	
Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc3)CC2)cc1	60028894	OMMAKCDZTDLRAU-UHFFFAOYSA-N	528.656	3.371	0	40	KGAB	
Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2ccc(F)cc2)c1	97985091	PCAMLOFZBJZFAX-UHFFFAOYSA-N	624.720	3.397	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)cc1OC	100277645	VQEJJKVIJXMOPD-KPURRNSFSA-N	618.647	3.053	0	40	KGAB	
FC(F)(F)c1cc(N2CCC[C@@H](c3ccn(-c4cc(C(F)(F)F)nc5ncnn45)n3)C2)n2ncnc2n1	102770220	POGUWZZCCVGYNT-LLVKDONJSA-N	523.405	3.169	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@H](CCSC)NC(=O)c2cccc(C)c2)sc(C(=O)N(C)C)c1C	103059944	IFFCBUGKDMSLPU-SFHVURJKSA-N	563.698	3.277	0	40	KGAB	
CC(=O)O[C@H]1O[C@H](CO[C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	150423121	PPFUFQNAUPRSAK-BBPPSTNUSA-N	792.743	3.119	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222477486	JMURAUBBEIMAHH-RUZDIDTESA-N	561.079	3.478	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223624726	BJWRCHQXNYWMHD-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223733531	ZCPUMSIAABIKSE-XMMPIXPASA-N	520.671	3.471	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)s1	223966877	CUIGGGVCNQPEOZ-UHFFFAOYSA-N	539.488	3.291	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224089184	NSSJLHFPPSDSAU-GOSISDBHSA-N	524.481	3.405	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224116882	PCPZPSAZZVPIQH-NRFANRHFSA-N	524.481	3.467	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224277105	YTSRRWRJNBEXSG-HSZRJFAPSA-N	511.644	3.396	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224336730	GBSIFTJMXGGDMY-FQEVSTJZSA-N	501.983	3.328	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCO2	225548028	AZGMXMTVQDCZOJ-KRWDZBQOSA-N	524.039	3.167	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	260854021	DUHTYCUMBQDHSS-OAQYLSRUSA-N	539.654	3.453	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408946959	ZRBGOFXEUCUWDP-LMVGNEGFSA-N	580.659	3.448	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(O)ccc4O)c(=O)n32)c(OC)c1	408977330	IIBZVFIHQNKIIN-QARYAGPDSA-N	543.601	3.302	0	40	KGAB	
COCCCNC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OC(C)(C)C	408997813	IQZKRZJOWCLWIO-CQSZACIVSA-N	604.223	3.190	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409151517	HKFRTGDQKJPAAM-UNRSNATKSA-N	598.681	3.104	0	40	KGAB	
CCCCCC(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C)CC3)[C@@H](/C=C\COc3ccccc3C1)C2	514287451	CTQNFMYFGKZQGK-RWKVZWLJSA-N	524.706	3.173	0	40	KGAB	
O=C1NCCCCC2(CCN(CC3(O)CCN(c4ccc(F)cc4)CC3)CC2)C(=O)NCCOc2ccccc21	643568881	MTVZSZDEKXPKAQ-UHFFFAOYSA-N	552.691	3.348	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc3nn(-c4ccc(OC)cc4)nc3c2)cc1	1351157	LIHMWVKHSCKTIJ-UHFFFAOYSA-N	515.617	3.260	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1	6074902	RSDVCTANGBQYRN-VWNXMTODSA-N	524.597	3.151	0	40	KGAB	
O=C(O)c1cc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3C(=O)O)c2)ccc1Cl	12564326	ULIYLNOJFBCITN-UHFFFAOYSA-N	510.933	3.338	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H]3COc4ccccc4O3)ccc2N2CCOCC2)cc1	13017811	QCCMXLWONLPZFX-DEOSSOPVSA-N	525.583	3.111	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c(OC)c1	13030014	MNLMFZFXVJRODR-ZBLYBZFDSA-N	521.618	3.256	0	40	KGAB	
CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O	14129664	MBSQJNQXGTXYBW-UHFFFAOYSA-N	517.535	3.077	0	40	KGAB	
COc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccs5)sc4n3)CC2)cc1OC	35447153	VIXJOPPWRKLIBL-UHFFFAOYSA-N	512.617	3.246	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CC=C(c2ccc(F)cc2)CC1	57608860	NXDBFEUTIIIXHG-RUZDIDTESA-N	520.565	3.196	0	40	KGAB	
Cc1cc(CNC(=O)CSc2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cn2)cc(C)c1O	102894336	OGGLYJOHLVNAIC-UHFFFAOYSA-N	540.711	3.319	0	40	KGAB	
O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	102915867	SEXFWTMGRJBXTN-UHFFFAOYSA-N	528.634	3.411	0	40	KGAB	
CCCCn1c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)nc2cc(C(=O)OC)ccc2c1=O	103123327	PAPZOYAIEJCPFQ-UHFFFAOYSA-N	609.126	3.388	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2c(Br)cc(Br)cc2Br)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	150387275	QQLSQKBJOXHUDS-ZDNSCYFHSA-N	661.090	3.436	0	40	KGAB	
O=C(OCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1)c1cccnc1SCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1	150509771	KLMCAAKVPMXDHK-JWQCQUIFSA-N	669.888	3.027	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3cccc(Cl)c3)S(C)(=O)=O)cc2)n1	215951989	XAWMNERPBOAUMV-INIZCTEOSA-N	538.051	3.341	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222856785	UFKVNIWHCQBCBF-MRXNPFEDSA-N	506.024	3.207	0	40	KGAB	
O=C(NCCN1CCOCC1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1	223505843	HNNLXXJRDBVLMM-NDEPHWFRSA-N	505.590	3.423	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223525446	KGOTYDFICUWQSJ-HSZRJFAPSA-N	584.492	3.370	0	40	KGAB	
CCOc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccccc1	224282623	USMITZQJHZCCRK-UHFFFAOYSA-N	587.720	3.260	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224401349	MQSKWPUIDKNLCN-QFIPXVFZSA-N	515.607	3.227	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224648653	MMHVZAPCPJITCS-JOCHJYFZSA-N	503.665	3.349	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	224949966	UEYAGTGJPMRBQE-HXUWFJFHSA-N	541.670	3.486	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	225394466	FODUZRPQZIONMT-NHCUHLMSSA-N	503.665	3.410	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225492656	PBSMFBRLFWRDCL-KRWDZBQOSA-N	510.454	3.013	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225609878	MIEAIUSNFQSGHT-RUZDIDTESA-N	543.089	3.339	0	40	KGAB	
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	256006624	VIMWCJCTUPAQBQ-CTDWIVFPSA-N	611.624	3.001	0	40	KGAB	in-vitro
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2ccccc2)S(C)(=O)=O)cc1OC	408615678	CBNRVVYBQXJOCT-UHFFFAOYSA-N	511.600	3.081	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1	408625806	YDWUEKDOHHHGNZ-UHFFFAOYSA-N	528.583	3.329	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OC)cc4C)c(=O)n32)cc1OCC	408934744	MIBFFHJJSXPUGJ-JXCKLXDISA-N	508.596	3.133	0	40	KGAB	
COc1c(Cl)cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1Cl	409101799	WPCPUGJJDLVRBJ-UHFFFAOYSA-N	531.443	3.127	0	40	KGAB	
COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)N5CCCC5)c(OC)c4)c(=O)n32)c1	409170086	SUQKKZUVCWABEX-CWJUKMOQSA-N	605.713	3.205	0	40	KGAB	
CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1	409197963	SSVFRFFZKGYZRB-JCMHNJIXSA-N	525.583	3.140	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409390858	WBGGSQHVKJZDON-JYRLHFSUSA-N	623.687	3.224	0	40	KGAB	
CC(=O)O[C@@H](CC(=O)O)[C@]1(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]2(C)C(=O)C[C@H]1C(C)(C)O	514287785	ZIKZPLSIAVHITA-GFMPJFTQSA-N	532.586	3.210	0	40	KGAB	biogenic,in-vitro
CC[C@@H](C(=O)NCCC(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cccc(O)c1	6631838	RFZLLQUSOHGXPL-NRFANRHFSA-N	510.595	3.037	0	40	KGAB	
CC1(C)[C@@H]2CC=C(COC[C@H](O)CN3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)[C@H]1C2	34687287	HZFSWAOXKKNJDB-SYYKKAFVSA-N	502.599	3.382	0	40	KGAB	
CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1	38152764	RPDWLEWZNUUWFB-UHFFFAOYSA-N	528.970	3.455	0	40	KGAB	
COC(=O)Cn1c2c(sc1=O)[C@@H](c1cc(OC)c(OC)c(OC)c1)CC(=O)N2c1cccc(OC)c1	66089848	JGWLKMJEJZCKSB-QGZVFWFLSA-N	514.556	3.318	0	40	KGAB	
CSCC[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12	100164703	GLPSZJCTYPQYIM-BVXVRMPYSA-N	566.683	3.349	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)cc1	216312614	YJZZFVBHCRPFEE-UHFFFAOYSA-N	501.586	3.424	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222675795	XIVMNVUJNDYJKS-ZDUSSCGKSA-N	506.839	3.431	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222710471	RWKZHRNEKBGQOE-AWEZNQCLSA-N	514.431	3.125	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1	226075570	AWKXJIUYLPIYGD-UHFFFAOYSA-N	520.460	3.249	0	40	KGAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)COc3cccc(F)c3)CC[C@@H]2Oc2cccc(Br)c2)CC1	257295068	QWWIEHKOCDTOOO-CYFREDJKSA-N	548.453	3.427	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408942869	LKTIPUHKQAFCCV-FUJWGRRUSA-N	535.405	3.438	0	40	KGAB	
COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CC(=O)N2CCCCCC2)c2ccc(Br)cc12	409143382	BXEGUOYXNFLPKS-JAIQZWGSSA-N	547.475	3.379	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccccc1OC(C)C	8454171	DIDQZBJESPREBO-LYRGBEMXSA-N	506.580	3.314	0	40	KGAB	
CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1N1CCCC1	14358342	XEBJZQWWVAYTDK-UHFFFAOYSA-N	533.647	3.479	0	40	KGAB	
Cc1cccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c12	19941529	FFIZRKLUWKRGJJ-VWLOTQADSA-N	509.570	3.012	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cccc2ccccc12	38752388	SYSODKKBKRRICC-UHFFFAOYSA-N	510.597	3.440	0	40	KGAB	
O=C1C[C@H](C(=O)Nc2ccc3c(c2)OCCO3)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1	38828133	GYBLOHWJIIYJCC-FQEVSTJZSA-N	515.570	3.065	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1	59852630	BJZDUUVEDUASJV-UHFFFAOYSA-N	532.619	3.202	0	40	KGAB	
O=C(COc1ccc(Br)cc1)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCCC2	97951785	FZLQEPQDWOBVRU-CQSZACIVSA-N	527.462	3.324	0	40	KGAB	
O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	103075634	ZKKBVEFQUZDBGL-UHFFFAOYSA-N	542.997	3.387	0	40	KGAB	
CCOCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222890914	JHSSRXWXCGXJEA-HXUWFJFHSA-N	533.666	3.159	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SCC(=O)OC)s2)c2ccc(C)cc2)cc1	223113066	HIFVVJCQPLEVDR-UHFFFAOYSA-N	536.657	3.344	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223812260	KLGNOSJEFVMGOF-QFIPXVFZSA-N	537.654	3.333	0	40	KGAB	
CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)cc1	224404661	WYAFGLDZPPXZIJ-UHFFFAOYSA-N	581.782	3.179	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224589813	DFZPBPRWJWWEFH-QFIPXVFZSA-N	507.628	3.324	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225205517	WRGUITGZFQVILI-NRFANRHFSA-N	540.082	3.457	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(C)cc2)c1	225242410	JFXWCFIOYVFHGI-HXUWFJFHSA-N	512.584	3.164	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225434745	NQOMACWYRUIBBK-LEWJYISDSA-N	503.665	3.144	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225757857	GOXVQHBMQHUPKZ-AUSIDOKSSA-N	549.690	3.201	0	40	KGAB	
CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@]2(CO)[C@H](O)[C@H]1O	248340923	VKJLHZZPVLQJKG-NEZBBKMDSA-N	506.724	3.026	0	40	KGAB	endogenous,in-man
Cc1ccc(S(=O)(=O)N2C[C@@]3(CCCN(CC(=O)Nc4ccc5c(c4)oc(=O)n5C)C3)OC[C@@H]2CC(C)C)cc1	257344005	ZVJSAIFXVSFQOD-IADCTJSHSA-N	570.712	3.349	0	40	KGAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(OC)c(OCC(=O)O)cc3Br)c2=O)=N1	409032299	CJYKNFMZRFTVDI-HWMPQDOQSA-N	587.448	3.033	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)c2ccccc2)cc1	409268623	WSHFAHVUOAWOLK-UHFFFAOYSA-N	526.567	3.493	0	40	KGAB	
CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)NCCOc2ccc(Cl)cc2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC1=O	643575685	HWYKRDONOFQOGT-AYQJTBPPSA-N	706.240	3.181	0	40	KGAB	
O=C(CN1CCCCCCOc2ccccc2N(CC(=O)N2CCC(CO)CC2)c2cncc(c2)C1=O)N1CCC(CO)CC1	643585198	SLDNMDZUOLJJIT-UHFFFAOYSA-N	621.779	3.077	0	40	KGAB	
CO[C@@H](C)C(=O)O[C@@H](C)C(=O)Oc1cc(OC(=O)[C@@H](C)OC(=O)[C@@H](C)OC)c2c(=O)c(-c3ccc(OC(=O)[C@@H](C)OC(=O)[C@@H](C)OC)cc3)coc2c1	2061000318	AJWUNYOZATZYPE-BGJURXJTSA-N	744.699	3.076	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(O)cc2)c(OC)c1	6134211	HFYTYAFSOCXUEB-JOCHJYFZSA-N	541.630	3.097	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N	6462011	SKJLQDDXWXWYKI-OAQYLSRUSA-N	541.605	3.381	0	40	KGAB	
CCCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1OC	6481358	IPECDJFLAVEICU-KRWDZBQOSA-N	503.625	3.106	0	40	KGAB	
COc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)C2=O)cc1	8692754	UURQSSRIAMUJDP-CYVLTUHYSA-N	535.669	3.010	0	40	KGAB	
COc1ccc(-n2c(SCC(=O)NCCCN3CCCC3=O)nc3ccccc3c2=O)cc1Cl	12551961	XWNCWUZZCSGSDC-UHFFFAOYSA-N	501.008	3.269	0	40	KGAB	
COc1ccc(-c2csc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)n2)c(OC)c1	13135091	YHXCYSYRXBUPJW-UHFFFAOYSA-N	503.602	3.409	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1	19941383	CAFWJXXYSKSBIF-JYFHCDHNSA-N	505.667	3.296	0	40	KGAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccc(O)cc2)CC1	20080900	WDXBFNOKIFRJPQ-XMMPIXPASA-N	517.590	3.006	0	40	KGAB	
CC(C)CCn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	20235370	CZJNCZLOXHYYAW-UHFFFAOYSA-N	514.674	3.387	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccc(C(F)(F)F)cc3)CC2)c(C)c1	32669990	BVPAQTOJZBCAIX-UXBLZVDNSA-N	510.534	3.412	0	40	KGAB	
CCCCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccccc3OC)c2=O)cc1	35377802	ORXNZKAIDXRBJH-UHFFFAOYSA-N	514.582	3.259	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c(OC)c1	38145791	OUYNCBCZMYOCIR-AYWVHJORSA-N	586.649	3.477	0	40	KGAB	
CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](OC(=O)CN)CC4)c3)c2C1	100071931	AVDSOVJPJZVBTC-OTVXOJSOSA-N	521.540	3.370	0	40	KGAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc1	100337375	ILGIYQVVQNFEJQ-KCWPFWIISA-N	545.571	3.427	0	40	KGAB	
CCOC(=O)c1sc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C(C)C)C3=O)c(C(=O)OCC)c1C	101091791	ZNTJSRXMHSVXIO-UHFFFAOYSA-N	530.555	3.210	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)sc(C(=O)NC)c1C	103101574	PRAPIVJLQJGQEQ-UHFFFAOYSA-N	599.687	3.135	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	108091500	DDTMNBHBXVOSJU-VFHYMGCCSA-N	567.664	3.024	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O	140026056	AWJZEYVTKWDDCV-UHFFFAOYSA-N	533.603	3.335	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170621350	RXIOQRJGJTYZPF-VUXBGWHVSA-N	618.975	3.281	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3cccc(Cl)c3)S(C)(=O)=O)cc2)n1	216262231	SBLGAOFSWKEZKD-OAHLLOKOSA-N	524.024	3.032	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222519541	IERNESWQVSUZBK-WMZHIEFXSA-N	549.690	3.201	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222569967	IWFDINJFMALNOL-AREMUKBSSA-N	539.629	3.180	0	40	KGAB	
CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	222656818	LXIBGTZWILMXAY-HHHXNRCGSA-N	551.665	3.153	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(OC)c1	222797654	PEWWTCGPAZJQID-KRWDZBQOSA-N	540.082	3.455	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222903808	YQLUSSURAFSYFK-HNNXBMFYSA-N	530.872	3.422	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223588579	IBPANXDJYWKDLF-XMMPIXPASA-N	501.649	3.379	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224962920	CQAXFJISQRIBCU-QHCPKHFHSA-N	531.675	3.194	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	225415701	PLKPEUBXIISZSK-IBGZPJMESA-N	543.617	3.202	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225558019	ZYWOGYLUZGVDQO-AREMUKBSSA-N	537.682	3.464	0	40	KGAB	
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@@]43C)[C@H]2C1	256404573	APTNOIWSCDBIAS-GAXISGBISA-N	520.707	3.120	0	40	KGAB	biogenic
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260976998	KHQFNRAIZYQYQA-GOSISDBHSA-N	517.623	3.270	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261009220	TWGADIACQNIJIC-QGZVFWFLSA-N	510.056	3.447	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1ccccc1Br	408624087	FGNHQVHQKYWEBH-UHFFFAOYSA-N	517.405	3.179	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409088516	FWLDGBVBAJTHCA-YENNPUADSA-N	631.501	3.432	0	40	KGAB	
CS(=O)(=O)CC[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O	409184853	YKDMNMUMWLMZPW-QGZVFWFLSA-N	532.785	3.472	0	40	KGAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccncc5)ccc41)CC[C@@H]3O)N(Cc1ccc(F)cc1)C2	514287696	ZHNIMUMZBLYANF-MBFGAFETSA-N	574.653	3.068	0	40	KGAB	
O=C(c1ccc2ncccc2c1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578365	AOTYJPFAWUAKAA-WUFINQPMSA-N	546.668	3.193	0	40	KGAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CS(=O)(=O)c2ccc(OC)cc2)Cc2ccc(Cl)cc21	643589325	PXHADSLDVCYCIH-UHFFFAOYSA-N	566.120	3.245	0	40	KGAB	
O=C1NC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1ccncc1)CC2	1548890982	VGYPYFNODXOCGN-BVAGGSTKSA-N	598.672	3.084	0	40	KGAB	
COc1cc2c(=O)c(-c3ccc(OC(=O)[C@H](C)OC(=O)[C@H](C)OC)cc3)coc2cc1OC(=O)[C@@H](C)OC(=O)[C@H](C)OC	2061000589	LWMGFDYEONPING-XLAORIBOSA-N	600.573	3.213	0	40	KGAB	
CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCN(C)C3)cc1	2725177	TYLRBSPBMYNQJU-KRWDZBQOSA-N	504.678	3.301	0	40	KGAB	
Cc1cccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c12	19973078	RQVZAHCZECQDBR-VWLOTQADSA-N	515.618	3.214	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)Cc2ccc(Cl)cc2Cl)cc1	59837762	BDXRRSHIUYVFNA-UHFFFAOYSA-N	556.493	3.457	0	40	KGAB	
COc1cccc([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)c1	70707621	FHGXOSLYDKHPCO-GAAZCISXSA-N	568.586	3.223	0	40	KGAB	biogenic
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccc(F)cc2)cc1OC	100413187	WRRGERKDOPEDMC-QFQXNSOFSA-N	539.560	3.235	0	40	KGAB	
CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)Nc1cc(C)nn1-c1ccccn1	102897783	BAPUPPFUQNBLIV-QHCPKHFHSA-N	570.741	3.161	0	40	KGAB	
CC[C@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1Cc1ccccc1)N(C)C	103121483	BZGXFBYYDLPOIA-GBXCKJPGSA-N	572.757	3.479	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1)c1ccc2c(c1)OCO2	112256463	QMMXOFYDUKLZCS-UHFFFAOYSA-N	531.612	3.319	0	40	KGAB	
CC(C)(C)OC(=O)NCCn1c(C2CC2)nc(I)c1I	116544591	FKNFOEBUMCNBHK-UHFFFAOYSA-N	503.122	3.494	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	222396813	UXQMNDISDHIBED-QHCPKHFHSA-N	531.675	3.254	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223439081	QJTNRXGCPRJDLJ-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223643721	ILFGZZJNKRYUQL-HSZRJFAPSA-N	503.665	3.492	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	224015933	HXLUOSHTJQGVQM-NRFANRHFSA-N	539.654	3.453	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O	224045373	VVNBIRIIDPKVJT-HXUWFJFHSA-N	503.665	3.357	0	40	KGAB	
CCOc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1	224282713	FROVEEMXCQIDIM-UHFFFAOYSA-N	587.720	3.260	0	40	KGAB	
CSc1ccc(S(=O)(=O)NCc2cccc(CN3CCOCC3)c2)cc1C(=O)N1CCCCC1	224736098	QSUQZEFBIXGILK-UHFFFAOYSA-N	503.690	3.345	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225561363	GBWXBTBONYJYGX-KRWDZBQOSA-N	526.055	3.065	0	40	KGAB	
CC(C)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(O)cc3)c3sc(=O)[nH]c3S[C@H]12	248290895	SUIFMNJKJSAKKB-CJYUMRHGSA-N	514.625	3.115	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260755875	DPVXMDZVNCDFCV-LJQANCHMSA-N	503.665	3.356	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(OC)c1	260980891	NZZNFGBZXLYHTJ-LJQANCHMSA-N	519.664	3.110	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	261016973	VNMOLWFZZIOGMJ-LEWJYISDSA-N	503.665	3.492	0	40	KGAB	
C[C@@H](Oc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1)C(=O)N1CCOCC1	408605870	NTAMMXPVGPKMOI-XMMPIXPASA-N	549.693	3.409	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)S(=O)(=O)c2ccccc2)cc1	408616178	WWAJNFKNLVPLMI-UHFFFAOYSA-N	526.567	3.493	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1	408927509	WEUVSYJFURBXSZ-UHFFFAOYSA-N	521.592	3.430	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408946012	OQBWJMSFOVHNDY-IYMWYRQMSA-N	545.013	3.096	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)CC1	409026728	WHRVLRDDTPCRKO-UHFFFAOYSA-N	509.422	3.446	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1I	409035428	POTHXAACFWKJPR-WNOSOOIWSA-N	632.476	3.345	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409039426	QZIITSWTYYYTSA-KEQCBNTKSA-N	550.633	3.365	0	40	KGAB	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@@H]43)[C@@H]21	524731791	KOSPGGWCHZPOFX-ZOYACCNLSA-N	558.635	3.068	0	40	KGAB	biogenic
C[C@@H]1CCCN(c2ncc(CN3CCC4(CCCCNC(=O)c5ccccc5OCCNC4=O)CC3)cn2)C1	643566397	QBZQVNMKMSEZNT-HSZRJFAPSA-N	534.705	3.404	0	40	KGAB	
Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCCCN4CC(=O)NC4=O)cc3)C2)c1	2037926430	IBZYVAGGOFXROZ-SANMLTNESA-N	502.011	3.375	0	40	KGAB	
CO[C@H](C)C(=O)O[C@H](C)C(=O)Oc1ccc(-c2coc3cc(OC(=O)[C@@H](C)OC(=O)[C@@H](C)OC)ccc3c2=O)cc1	2060999952	DEDSRJVGFPZJNX-BRSBDYLESA-N	570.547	3.204	0	40	KGAB	
COC(=O)C1=c2s/c(=C\c3ccc(C)cc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@H]1c1ccc(C)cc1	1773355	FIQCHKMDYGMAHF-PSJJOBAMSA-N	558.681	3.035	0	40	KGAB	
O=C(COc1cccc(Br)c1)N1CCN(C(=O)COc2cccc(Br)c2)CC1	3171197	VWAUXTJLZVGNEW-UHFFFAOYSA-N	512.198	3.340	0	40	KGAB	
CC(C)[C@@H]1NC(=O)C2=CN(Cc3ccccc3)C=C[C@H]2NC(=O)[C@@H](C(C)C)NC(=O)C2=CN(Cc3ccccc3)C=C[C@H]2NC1=O	5759311	ODMJLQYBBMHSFP-ANLCFORVSA-N	622.770	3.078	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	16692918	IGCLRWGRNAZCGT-YMSBRDKKSA-N	508.596	3.301	0	40	KGAB	
C[C@@]1(C(=O)Nc2ccc(N3CCOCC3)cc2)CSc2ccccc2C(=O)N1CCCN1CCOCC1	25177585	XYALUVKIGFLNCY-NDEPHWFRSA-N	524.687	3.191	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)OCC(=O)c1ccccc1	70665588	FLGUSIZTJGBZSZ-KIDFRKAGSA-N	624.735	3.035	0	40	KGAB	
O=C(N[C@H](Cc1ccccc1)C(=O)O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O	70705591	IKOJGZXGNJBEAX-FRXPANAUSA-N	604.663	3.013	0	40	KGAB	biogenic
COc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccc(OC)c(OC)c2)C(=O)Cn2nnc3ccccc32)ccc1O	100336364	CHJQRBSYWJGIRL-GTYOFVGBSA-N	603.676	3.271	0	40	KGAB	
O=C1C[C@H](N(O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)C(=O)N1c1cccc(C(F)(F)F)c1	101036722	SCQXSGRWIAJYBY-IYBDPMFKSA-N	515.366	3.379	0	40	KGAB	
O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	108887884	WLHTXPQLFZPYDK-UHFFFAOYSA-N	550.058	3.195	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222850381	XTMTWVQBWWOXPQ-LJQANCHMSA-N	573.643	3.210	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222865908	DMSWNRCGBQWTNS-DEOSSOPVSA-N	503.665	3.410	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222898203	OYPVCBFCHSVXEF-NRFANRHFSA-N	539.654	3.105	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223903779	DQZZTHSSGDVYMU-QGZVFWFLSA-N	540.480	3.167	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224107285	YPMDDYQIKXBUCK-GOSISDBHSA-N	553.523	3.394	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224623191	NMJMIZPQBDDHFK-HSZRJFAPSA-N	520.671	3.327	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	224629734	YFUOTYBFBOIHIQ-KRWDZBQOSA-N	508.040	3.251	0	40	KGAB	
Cn1c(=O)sc2cc(NC(=O)c3ccc(CN4CCN(S(=O)(=O)c5ccccc5)CC4)cc3)ccc21	225038324	NKVQKSFXEBAQNM-UHFFFAOYSA-N	522.652	3.359	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	225358232	QQHVTAWTQFAPNL-PMACEKPBSA-N	503.665	3.356	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225414622	XYEVLFBOAFNIQJ-LEWJYISDSA-N	561.701	3.345	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260995669	QSCVUXMJQQJSPG-ROUUACIJSA-N	540.082	3.455	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(C(C)=O)c3)S(C)(=O)=O)cc2)cc1	408547559	ZRZLLDOERZWMOE-UHFFFAOYSA-N	531.612	3.103	0	40	KGAB	
O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1	408694799	HWYKSNDIIYWAEI-OAQYLSRUSA-N	520.051	3.429	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(Cc3ccccc3)CC2)cc1OC	409005811	WLEBOXAPEXPHCQ-UHFFFAOYSA-N	537.682	3.282	0	40	KGAB	
CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n21	409010183	ARAWLKXZPKWEOF-XSZPGNIMSA-N	547.633	3.313	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409041168	ZKWDDJLECUDQFM-ITIZVALFSA-N	538.622	3.308	0	40	KGAB	
COc1cc([C@H]2OC[C@@H]3[C@@H](c4ccc(O[C@@H]5O[C@@H](CO[C@@H]6O[C@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]6OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)c(OC)c4)OC[C@H]23)ccc1OC(C)=O	585162775	OFGWLNQGRQMHJG-QRBZDUPTSA-N	960.932	3.160	0	40	KGAB	
COCC(=O)N1CCN(Cc2cccc(OCCCn3ccnc3C)c2)C[C@@](O)(COc2ccc(F)c(F)c2)C1	585273911	GHUQPCNLBORHEB-LJAQVGFWSA-N	558.626	3.040	0	40	KGAB	
CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)c2ccc(C(C)(C)C)cc2)CCCCOC[C@@H](O)[C@H]1O	643551436	KJXJFXYZSJQVPE-FICKONGGSA-N	520.711	3.237	0	40	KGAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)COc3ccccc3C(=O)N2)cc1OC	643573035	NVHRJOLCSPOKPF-WUKGDWMWSA-N	729.875	3.097	0	40	KGAB	
CCOc1ccc(C[C@@]2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1	2139451	WUCQSDAIZQCWAB-MEYXWREJSA-N	570.646	3.187	0	40	KGAB	biogenic
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4OC)CC3)cc2c1	6133988	ZKBCNKZJLDPZAD-AMGIVPHBSA-N	545.644	3.013	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	6134181	RWEPJRPKYCLGTL-ZEQKJWHPSA-N	533.608	3.143	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc3ncccc3c2)c1N	6445476	QHMZHYKUJZGGCY-WMZHIEFXSA-N	548.600	3.195	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	8438657	JVAHSYRAGPYXLI-IGSWSUAKSA-N	508.596	3.214	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1cc(OC)c(OC)c(OC)c1)N(C(=O)Cn1nnc2ccccc21)C1CC1	13023975	ULQCKEJNUDFTHZ-XMMPIXPASA-N	509.607	3.494	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@H]1c1ccccc1OC(C)C	16682367	LUGQWMURHGKYMP-CVGPFBNFSA-N	508.596	3.300	0	40	KGAB	
Cc1c(NS(=O)(=O)c2ccc(Cl)c(C(=O)OCC(=O)NCc3ccco3)c2)c(=O)n(-c2ccccc2)n1C	17527629	XPXOHHAFFJJJGA-UHFFFAOYSA-N	559.000	3.005	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	22869296	SZWMMZNUYSLHFV-LJAQVGFWSA-N	565.634	3.207	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4cc5c(cc4s3)OCCO5)cc2)C[C@@H](C)O1	38139141	KAHVZVZZWIYKGE-KDURUIRLSA-N	574.725	3.464	0	40	KGAB	
CCOC(=O)c1ccc(N2C(=O)CS[C@@H]2c2ccc(OC(=O)C[C@H]3SC(=O)NC3=O)c(OC)c2)cc1	59690539	KVXDZLKCNCSLCX-XMSQKQJNSA-N	530.580	3.298	0	40	KGAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1	59838628	OFYFOWCONVEHQQ-GOSISDBHSA-N	560.525	3.495	0	40	KGAB	
Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1	59852086	DKCZNMISWGDUQA-UHFFFAOYSA-N	552.074	3.395	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	100083665	KCVOQMSHHHLATC-UHFFFAOYSA-N	549.690	3.155	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CCCNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)CC1	108451315	SJHHSDDZARIHAT-DEOSSOPVSA-N	610.708	3.356	0	40	KGAB	biogenic
O=[S@@](Oc1ccccc1)[C@@H]1N2CCNC2=C(S(=O)(=O)c2ccccc2)[C@@H](c2cccnc2)[C@@]1(O[S@@](=O)c1ccccc1)C1=NCCN1	150602756	NUYBYFCXANVATG-AZMPXYNRSA-N	689.841	3.276	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224262643	PKGGPFLVUKKFFR-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224633535	PTUYXMJTWYKKDC-KRWDZBQOSA-N	513.035	3.034	0	40	KGAB	
COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)cc1C	225263568	VBHROCCGMDICPQ-LOSJGSFVSA-N	516.631	3.473	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225513178	RKDNZYMDXZMJCC-GBXCKJPGSA-N	520.671	3.469	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225650551	OZTKAPDBLLVAIV-FDDCHVKYSA-N	507.628	3.322	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)CC1	226047632	PANKWTYNWLVHMA-UHFFFAOYSA-N	517.007	3.447	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)C2CCCCC2)cc1	226061292	POXNDIXRZGECLV-UHFFFAOYSA-N	547.743	3.462	0	40	KGAB	
NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2cc3c(cc2Cl)OCCO3)C1	257215244	CPGRWYJJMKTDDA-QFIPXVFZSA-N	515.415	3.490	0	40	KGAB	
CCCC[C@@H](C(=O)OCC(=O)Nc1cc(C)on1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	408677419	AOSMJSANIXBQBO-ROZDGJMVSA-N	527.577	3.916	0	40	KGAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Br)cc1	408690898	XBGNXDXHWCSXOO-YHURMRGJSA-N	523.383	3.349	0	40	KGAB	
C[C@@H](C(=O)Nc1ccccc1C(=O)NC1CCCCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408702757	CSPQIJURRZFDDN-KRWDZBQOSA-N	501.605	3.314	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccccc1OC	409087696	JLVIYRPVQDKKBN-GLSAMTQTSA-N	614.518	3.338	0	40	KGAB	
CN1CCC(NC(=O)c2cnc(Nc3cccc([C@H]4CN(C(=O)OC(C)(C)C)CCO4)n3)s2)CC1	643550867	QHBUECFLRNTHHY-GOSISDBHSA-N	502.641	3.414	0	40	KGAB	
CC(=O)N1CCCN(C(C)C)CCN(C(=O)CCN2CCN(c3ccccn3)CC2)Cc2ccc(F)cc21	643557997	FAWQUUJNCRIPRL-UHFFFAOYSA-N	524.685	3.229	0	40	KGAB	
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)CN2CC[C@@H](c3cc(O)cc(C)n3)C2)c1	643585188	SHFNBGJURVKCSX-HVKXEFGXSA-N	684.875	3.131	0	40	KGAB	
CC1(C)CC[C@@]2(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2C1	1616057674	WJMMBVSOQPALFO-LPTPVZHRSA-N	634.851	3.465	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccccc1F	903539	CEZKTMJHOHIXRH-FQEVSTJZSA-N	510.570	3.367	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)o1	903922	QIYPOXRFCASUJV-AUSIDOKSSA-N	506.588	3.373	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cnc2ccccc2c1	904032	LUHQQEQLSZSWLX-LEAFIULHSA-N	566.597	3.492	0	40	KGAB	
CC[C@H](C)[C@H](C(=O)N1CCOCCOCCN(C(=O)[C@H]([C@H](C)CC)N2C(=O)c3ccccc3C2=O)CCOCC1)N1C(=O)c2ccccc2C1=O	4018395	KZKVBXHSYOGCNU-VGOHZWIPSA-N	704.821	3.129	0	40	KGAB	
CCn1cc(C(=O)Nc2ncccc2O)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21	9145000	RURYONQFSLEZTE-UHFFFAOYSA-N	505.506	3.069	0	40	KGAB	
COc1cccc(CNC(=O)CN2C(=O)N(c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c1	15827343	QFIOVVSZKOXMBN-UHFFFAOYSA-N	511.556	3.164	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1	19855936	YQESUEPMAZFUBL-UHFFFAOYSA-N	500.504	3.233	0	40	KGAB	
CCc1ccc([C@@H]2CN3C(=O)CN(CCCN4CCOCC4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1	20610550	XOJKMCLZVULXBO-NGQVCNFZSA-N	500.643	3.484	0	40	KGAB	biogenic
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1	22247730	DZVDWGGJTUFIRN-SANMLTNESA-N	511.619	3.463	0	40	KGAB	
O=C(O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccccc2O)c2sc(=O)[nH]c2S[C@H]31	101174939	IHJNDCVVDVBQQE-FZWKVTKSSA-N	514.625	3.260	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	104148840	GTBNNVHFPITXBK-PZDOZLBDSA-N	590.439	3.420	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	105511989	NWOUNWFRNATFKX-JAORQVBISA-N	590.439	3.426	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223023431	ASRQPHZMOIPAJN-HXUWFJFHSA-N	501.649	3.297	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223247539	XTSBVJKJDWUEOI-OAQYLSRUSA-N	503.665	3.492	0	40	KGAB	
COc1cccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223846957	XQWSLXOCHHDUNM-UHFFFAOYSA-N	518.563	3.242	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224044986	PXNNHECUYMAQSE-HXUWFJFHSA-N	519.664	3.194	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224588925	NVEINNZZLQVTIL-XMMPIXPASA-N	519.664	3.194	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224718606	SAFUYXOPIYCHOU-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225278694	JFJLNKOTDRDDJZ-HSZRJFAPSA-N	549.665	3.477	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)s1	225392051	CFVVRBDQJXKLRL-UHFFFAOYSA-N	510.594	3.085	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225466626	AXLFNGWIFSGYNI-KRWDZBQOSA-N	510.454	3.013	0	40	KGAB	
COc1ccc(CN2C(=O)[C@@H]3[C@H](C(=O)Nc4cc(C)on4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	245227627	RDEWHQOCIUJXCA-AGMCLCHKSA-N	534.613	3.120	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC[C@H]1CCCO1)Cc1ccccc1	260716968	HJXKMBONFHOSNY-FQLXRVMXSA-N	563.720	3.384	0	40	KGAB	
CCOc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408682306	KTHBDBBUDOJSIW-SALAOISXSA-N	510.546	3.459	0	40	KGAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=N[C@@H]1c1ccc(O)c(OC)c1	408731090	IWKMIAYPAQPIAI-XQJRBFNUSA-N	529.412	3.384	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1	408823487	FMZQXYABQNJLOT-WNRWPCNTSA-N	520.607	3.049	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c2=O)=N1	408840618	HJRATVRPAPLEAU-ROOYPZPVSA-N	706.511	3.384	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035730	QDHCKOQGGIWIJX-WWFXOLRUSA-N	580.659	3.148	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n2[C@H]1c1ccccc1OC	409103873	XGNQRGCVMBTICB-ZMIGGIFCSA-N	505.640	3.429	0	40	KGAB	
CCOC(=O)C1=C(N)OC(c2ccccc2)=C(C(=O)OCC)[C@]12C(=O)Nc1ccc(Br)cc12	850173	GVWKUGYZKJPDNY-DEOSSOPVSA-N	513.344	3.377	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	1816491	MUGPFXMYOJNGBA-VOZFUJEASA-N	525.627	3.255	0	40	KGAB	
CC(=O)Nc1ccc(NC(=O)CSc2nnc3n(C)c(=O)c4c5c(sc4n23)COC(C)(C)C5)cc1	2223296	SURVCLDNZPSIGR-UHFFFAOYSA-N	512.617	3.183	0	40	KGAB	
CC(=O)N[C@H](Cc1ccccc1C)C(=O)NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	13565754	PUERABNXHJFYSY-JOCHJYFZSA-N	511.566	3.031	0	40	KGAB	
CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c1C	16044454	HCEVVSDOAXKIGI-CQSZACIVSA-N	518.510	3.310	0	40	KGAB	
COc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c(OC)c1	25391194	DFKSCYOVGZWGCR-UHFFFAOYSA-N	524.595	3.254	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)cc1	33939862	VYFQTOUUTWNJNX-IGJXTZBESA-N	517.626	3.332	0	40	KGAB	
Cc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	102101659	KLTGDJUYETXBRD-NDEPHWFRSA-N	539.680	3.058	0	40	KGAB	
O=c1cc(CN2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)nc2sc(-c3cccs3)nn12	102350392	AUNHYBAAUGCOJX-UHFFFAOYSA-N	526.040	3.179	0	40	KGAB	
CC(=O)Nc1ccc(-c2csc(NC(=O)[C@@H](NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)C(C)C)n2)cc1	102777864	YDNNUFIWTRBJDD-DEOSSOPVSA-N	585.708	3.183	0	40	KGAB	
COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccccc2I)c1	105355785	JANJHJASSOXEMN-UHFFFAOYSA-N	525.368	3.041	0	40	KGAB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)coc3c2)[C@@H](O)[C@H](O)[C@@H]1O	150426276	JXCDWBSOTYSNDX-NVDYZZGRSA-N	705.713	3.097	0	40	KGAB	
Cc1c(Cl)cccc1N(CCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O	222738330	NGHATMXEAZSABU-UHFFFAOYSA-N	508.040	3.268	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223574011	WTCPVJGJGCSFOB-SFHVURJKSA-N	524.481	3.385	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223860173	YZAGJXXJHUHVAS-QGZVFWFLSA-N	518.035	3.351	0	40	KGAB	
CC[C@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O	223882458	IVHFXWZHMMNOOD-KBXCAEBGSA-N	503.042	3.174	0	40	KGAB	
Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCc1cccc(CN3CCOCC3)c1)O2	224740232	IDXCRXIOFZLQKN-MHZLTWQESA-N	521.639	3.100	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224860784	WTLDZIZXRVDPKV-INIZCTEOSA-N	514.019	3.197	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224952808	SBVZAGUFKZIVLC-XMMPIXPASA-N	503.665	3.083	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	225159160	FIEPFCVDTXMAEY-IBGZPJMESA-N	519.639	3.467	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225384811	DZADLGAGVQWJJS-QFIPXVFZSA-N	510.056	3.303	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225672717	HKTCHELLXLVMFK-KRWDZBQOSA-N	540.480	3.166	0	40	KGAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC[C@H]2CCCO2)cc1	260714576	CZGAVDBNNYCYTB-LOYHVIPDSA-N	593.746	3.392	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C(=O)NCc2ccc(C)cc2)c2ccccc2)cc1	260719734	METCKUOTYFACIH-MHZLTWQESA-N	523.655	3.281	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260920715	HDEIQZLAGQYGOY-LJQANCHMSA-N	507.628	3.180	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260921398	UEASVBHKJCCTMG-GOSISDBHSA-N	510.056	3.304	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)cc2)cc1	408702679	NMYYSIDVROKTNU-UHFFFAOYSA-N	545.639	3.078	0	40	KGAB	
CCOC(=O)COc1cc(Br)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	409042880	LENKDQRVBCLDMK-NENYNOBDSA-N	747.617	3.462	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409117720	ORPZGNQBTDBQEJ-AYWGPLOBSA-N	611.518	3.206	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409160154	XXDLRLOJGFZKQE-KEBMYNNESA-N	514.506	3.128	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	409166615	DIAKVPVKDAGFJO-GKKFRVOYSA-N	593.677	3.337	0	40	KGAB	
COc1cccc(NC(=O)[C@@H](OC(=O)c2cccc(OC)c2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409379841	AAIBMAKTTPYDBA-XZOQPEGZSA-N	523.494	3.187	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCc4ccc5c(c4)OCO5)c(OC)c3)C2=O)o1	409400747	QMKZZHZUPPSURY-LSCVHKIXSA-N	536.493	3.484	0	40	KGAB	
COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O	409413820	KJFFGLYIVADYJB-NRFANRHFSA-N	514.582	3.472	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1ccnc1C	585270354	BWZCEWAQOQLYLP-PMERELPUSA-N	536.673	3.452	0	40	KGAB	
Cc1cc(CCC(=O)NCCN2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)nc(C2CCN(S(C)(=O)=O)CC2)n1	643561629	XQLASVRIRISFRN-UHFFFAOYSA-N	668.905	3.367	0	40	KGAB	
O=C(CN1CCO[C@@]2(CC=CCc3ccccc3OCCNC2=O)C1)N1CCC(Cc2ccccc2)CC1	2037885076	WMUHUMHAKYPNNC-HKBQPEDESA-N	517.670	3.236	0	40	KGAB	
COc1cccc(CN(C2CC2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)c1OC	933715	LOSNOXIUUPUVLR-SFHVURJKSA-N	508.662	3.478	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5439784	CGWLEHHVLHZSGZ-COCCXFIDSA-N	595.630	3.381	0	40	KGAB	
CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(O)cc2)cc1	6190815	QYXHIQITJUBVSW-OFNKIYASSA-N	537.642	3.337	0	40	KGAB	
COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1	6190845	QTZXCUFUUMCVSN-OAQYLSRUSA-N	513.595	3.237	0	40	KGAB	
COc1ccc(-c2nnc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)n2C2CCCCC2)cc1OC	12537467	WKHJYELOMGGUSM-SFHVURJKSA-N	508.666	3.205	0	40	KGAB	
COc1cc(-c2nnc(SCC(=O)c3ccc(CC(=O)N4CCOCC4)s3)o2)cc(OC)c1OC	13075851	HIODDPLYLZRXDE-UHFFFAOYSA-N	519.601	3.200	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	19940720	VTEWMWMJTPWVRF-AREMUKBSSA-N	523.597	3.266	0	40	KGAB	
O=C(NCc1ccccc1-n1ccnc1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	20456110	KAVOGVFELDGSKA-UHFFFAOYSA-N	515.639	3.309	0	40	KGAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccc(OC)cc1	20636964	IEKCPONHVRMGGF-LEWJYISDSA-N	504.509	3.242	0	40	KGAB	
CCOc1ccc(C(=O)[C@H](C[C@H](C(=O)c2ccc(OCC)cc2)N2CCOCC2)N2CCOCC2)cc1	26532546	PTWYCHNXPHPIHB-MKPDMIMOSA-N	510.631	3.341	0	40	KGAB	
NC(=O)C[C@H](NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C1=O)C(=O)O	70705576	FZBOMFGUINLERS-RZPFDVGOSA-N	586.004	3.363	0	40	KGAB	biogenic
COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)c1	100337781	JUDQHISWIJZTNS-RCRUUEGKSA-N	585.617	3.441	0	40	KGAB	
CSCC[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)O	100771492	TXEVBOKTOMFKQV-HCXYKTFWSA-N	501.690	3.171	0	40	KGAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4cccc5ccccc45)C3=O)cc2)C[C@@H](C)O1	103140161	AQGWCASSUGNQAL-BIALHBOASA-N	550.637	3.043	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	222884434	WQUYHIBOBYUARW-QFIPXVFZSA-N	523.655	3.405	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223856583	BJNYYMPIPITYDO-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225123941	QNBNTANMRPQOPK-QHCPKHFHSA-N	506.644	3.081	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225565144	FJFSXAYYLQSMPF-AREMUKBSSA-N	540.661	3.133	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	225756764	CYPXNPMGKCGEDW-NZQKXSOJSA-N	503.665	3.492	0	40	KGAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226062384	QRXJGSKTROLRHV-UHFFFAOYSA-N	559.685	3.160	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4cc(C)on4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NCc2ccccc2)cc1	227140224	YWYSKVPJMJYVBI-DYHYNANDSA-N	556.619	3.030	0	40	KGAB	
C/C=C/C=C/C=C/C(=O)O[C@H]1[C@H]2C(C)(C)CCC[C@]2(C)C2=C(CN([C@H](CCC(=O)O)C(=O)O)C2=O)[C@H]1N1C(=O)CC[C@@H]1C(=O)O	253398451	HEUHNOASXJOXKQ-MKFDSMPCSA-N	626.703	3.334	0	40	KGAB	biogenic,in-vitro
O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	260801597	HIHOELPTNVSCGC-HKUYNNGSSA-N	506.024	3.288	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	261016881	VLLAJMPXWAHVLR-YKSBVNFPSA-N	561.701	3.345	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)cc1	408681477	WPVPLNSLZASLDD-UHFFFAOYSA-N	509.556	3.479	0	40	KGAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3cccc(Br)c3)c2=O)=N[C@H]1c1ccc(O)c(OC)c1	408732202	PHJVNQVKXUVTLK-RZXXJPOTSA-N	529.412	3.384	0	40	KGAB	
CCOc1c(I)cc(/C=C2\SC(=N)NC2=O)cc1I	408895821	LZOBQZMAWRMFTL-UITAMQMPSA-N	500.099	3.433	0	40	KGAB	
CCOC(=O)COc1ccc(Br)cc1/C=C1/NC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O	409096022	CEOGXDZTWHGQHQ-WOJGMQOQSA-N	516.348	3.231	0	40	KGAB	
CCN(CC)C(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2cc(Br)ccc21	409129780	UVJXTSYIVAIOMX-JAIQZWGSSA-N	563.474	3.167	0	40	KGAB	
CCOC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC	409200894	KDKRJTFZZBLLTM-CAOOACKPSA-N	550.337	3.070	0	40	KGAB	
COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1	409204658	JEQGQQWDRHDODP-UHFFFAOYSA-N	528.583	3.029	0	40	KGAB	
CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(C)o1)OCO2	1341871	IESUPVOVOXJBIU-WHLCRQNOSA-N	559.579	3.334	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(Cl)cc2)cc1	2230097	JWYUJLHLLNFCEJ-UHFFFAOYSA-N	500.993	3.361	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	8440622	RMPQUWUWCKBLBD-SEXPAEGTSA-N	503.580	3.297	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	8443162	VZUIUXXPUZBZDC-KEBMYNNESA-N	527.396	3.290	0	40	KGAB	
COC(=O)C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12	18062595	DXLWYEBSEJTMOQ-GOEBONIOSA-N	507.138	3.119	0	40	KGAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	60028867	VIRFRCZCJPYHKK-UHFFFAOYSA-N	550.475	3.102	0	40	KGAB	
CCOc1ccc2oc(C(=O)OCC(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)c(C)c2c1	72136392	WSEFRAOOOYMYJR-UHFFFAOYSA-N	548.596	3.466	0	40	KGAB	
O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)N1[C@@H](c3ccco3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3N1[C@H]2c1ccco1	100391865	XRSDKYOLHVCHLM-FBQZJRKBSA-N	534.528	3.318	0	40	KGAB	
O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)N1CCN(c2ccccn2)CC1	101038078	GJBNPCDDLNQQGO-UHFFFAOYSA-N	528.016	3.422	0	40	KGAB	
O=S(=O)(c1ccc(N2CCCCCC2)c(NC(=S)NCc2ccc3c(c2)OCO3)c1)N1CCOCC1	102855713	CCFDERXDDDATTO-UHFFFAOYSA-N	532.688	3.303	0	40	KGAB	
NS(=O)(=O)c1ccc(N/C=C2\C(=O)N(c3cc(Cl)ccc3N3CCOCC3)C(=O)c3ccccc32)cc1	102926517	NCPSRTPOWRGYEX-JWGURIENSA-N	539.013	3.464	0	40	KGAB	
COC(=O)c1sc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c(C(=O)OC)c1C	103112724	OXMNILQONROHNM-UHFFFAOYSA-N	573.045	3.253	0	40	KGAB	
CCOC(=O)C1=C(COC(=O)CCc2nc3cc(C(F)(F)F)ccc3n(Cc3ccccc3)c2=O)NC(=O)N[C@H]1C	103135835	YNMMSNVJORGPFL-INIZCTEOSA-N	572.540	3.458	0	40	KGAB	
CN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CC2)[C@H]1CCS(=O)(=O)C1	103140802	YJPAQUKHHBOITJ-BSKAQADGSA-N	506.580	3.230	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@H]1c1ccc(F)cc1	103904491	UQQWGCCQVIRKMC-OXRZLYTFSA-N	534.407	3.359	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)c1	113516724	PRUMOGLWQTYKBW-UHFFFAOYSA-N	543.573	3.464	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1	216306391	DAXYFAHNAZJBQL-UHFFFAOYSA-N	536.031	3.414	0	40	KGAB	
COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccccc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1OC	222707057	LXZZIBLZBNVFCY-QHCPKHFHSA-N	567.708	3.242	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222817937	FKCOQGYMHVMYMW-NRFANRHFSA-N	510.056	3.447	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	222885083	QKSHPVBCKKAXOW-QFIPXVFZSA-N	553.681	3.413	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	222926297	BKHXSPDFPICXOX-XMMPIXPASA-N	539.654	3.453	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223181334	LESYMUAIEPNQTO-OAQYLSRUSA-N	509.072	3.123	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223857198	XYLSDEIEIDSJRL-CQSZACIVSA-N	504.411	3.452	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224066767	LYAJNNDRBCLTTQ-QHCPKHFHSA-N	520.671	3.205	0	40	KGAB	
CCCn1c(=O)sc2cc(S(=O)(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc21	224426958	BASBFZMLGUQPSX-UHFFFAOYSA-N	539.701	3.005	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224889718	IMSYVWQXHUNUOQ-QHCPKHFHSA-N	549.690	3.058	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225419438	MSCIVXQWAHVJPT-DEOSSOPVSA-N	561.701	3.346	0	40	KGAB	
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(N(C)C)cc3)c3sc(=O)[nH]c3S[C@H]12	245228732	DOHQHOWTYQATKV-LTRJMQNCSA-N	527.668	3.085	0	40	KGAB	
O=C(NCc1cccnc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1	408695243	PENMOOKGYPTFPL-UHFFFAOYSA-N	510.591	3.331	0	40	KGAB	
C[C@H](C(=O)Nc1ccccc1C(=O)NCc1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704680	RJHZZULHRNJJJT-GOSISDBHSA-N	509.584	3.181	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037416	NMYJLTLDJIULBM-NQDYMZAQSA-N	631.501	3.217	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409042488	XPJXDPWNLSGAAS-PNZYDNNZSA-N	550.633	3.381	0	40	KGAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)c(O)c(OC)c3)c2=O)=N1	409047776	UVLZGZAMNGNWDA-SQWSFHKJSA-N	529.412	3.275	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409081730	QLMBZDMQSODVOH-JGZDWKDESA-N	559.438	3.284	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1	409175609	SUQVUVWTIQNCQY-MGXIGDRJSA-N	575.687	3.198	0	40	KGAB	
O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1cccnc1)CC2=O)NCCN1CCCC1	958317772	MDEYRWUKLRCIEC-SVBPBHIXSA-N	531.701	3.099	0	40	KGAB	
Cc1ccc(C(=O)N2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)cn1	2037885113	ZRPHXBSGQYUXGR-KWXIBIRDSA-N	530.669	3.211	0	40	KGAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(I)c3)cc2)nc(OC)n1	710360	VFCZILZQHMZXKZ-UHFFFAOYSA-N	540.339	3.152	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(CCCN3CCOCC3)[C@@H](C(=O)NC3CCCCC3)c3cccs3)n2)o1	888485	QOPOBJFUIBWIFL-RUZDIDTESA-N	555.705	3.044	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	1409481	OGYQDWICIWOFMB-PNZYDNNZSA-N	547.633	3.316	0	40	KGAB	
COC(=O)Cn1c(=O)c2cc(C(=O)c3cc(Cl)cc(Cl)c3O)cnc2n(Cc2ccccc2)c1=O	2661528	TWWROYJJNHFQRQ-UHFFFAOYSA-N	514.321	3.023	0	40	KGAB	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl	3362322	QSGAKOHQUJAAKW-FQEVSTJZSA-N	517.387	3.249	0	40	KGAB	
Cc1cc(C)c2nc(NC(=O)[C@@H](NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)C(C)C)sc2c1	3431195	ASYWNJFCFPCJFV-NRFANRHFSA-N	530.672	3.327	0	40	KGAB	
COc1cccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(OC)c(OC)c2)c1	6134125	FBVAOGKYLWFTPC-XMMPIXPASA-N	569.684	3.396	0	40	KGAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccncc2)cc1	6136613	BGNJQWUZQBRDFB-AZGAKELHSA-N	562.030	3.467	0	40	KGAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)N2CCC[C@@H](C)C2)cc1	6283147	DCIFGUHOQAPHFF-NSYGIPOTSA-N	504.591	3.410	0	40	KGAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1	6904112	PYZKMOKSKGJQDR-BTYSJIOQSA-N	585.617	3.012	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1	16194836	YFLPAFISKVPJIB-UHFFFAOYSA-N	500.529	3.309	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)cc2c1	19940745	VJZVZZKFZBNYIV-SQHAQQRYSA-N	513.646	3.163	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(=O)NCc3cccnc3)C2)cc1	26111313	LPWNFFPAESCZEX-FQEVSTJZSA-N	508.600	3.060	0	40	KGAB	
COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2cc(Br)ccc2OC)c1	40717612	ZPQKIELXZVQNEC-UHFFFAOYSA-N	508.394	3.208	0	40	KGAB	
CC(C)C(=O)NC(=S)Nc1c(I)cc(I)cc1C(=O)O	100008680	GDHNZHZQMZLXCG-UHFFFAOYSA-N	518.114	3.063	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cc(Cl)c(Cl)cc3Cl)S(C)(=O)=O)CC2)cc1	100083085	KJMZVYWDDHFQTK-UHFFFAOYSA-N	554.905	3.254	0	40	KGAB	
CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)C1=NO[C@H]2C(=O)N(c3ccccc3C)C(=O)[C@H]12	100355277	FYINLDCUZWYFKP-HYBUGGRVSA-N	500.511	3.101	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2cc(OC)ccc21	100877046	OGOFSRBCWOEDFK-AUDDJOTCSA-N	531.656	3.292	0	40	KGAB	
CC[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12	103013197	GDCCEAZLXYOVIS-ALYHYRSRSA-N	520.589	3.005	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	104150857	UKPWRWBAUPLVHR-BJJGPXNVSA-N	589.464	3.292	0	40	KGAB	
COc1cc([N+](=O)[O-])cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)c1O	106017109	PSCVZNQMFHSWSD-LYFUXTGPSA-N	543.985	3.463	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	222961052	MEANTBRORIOHSO-AWEZNQCLSA-N	504.411	3.452	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223052927	HGURIGJNTCBDHN-ZWKOTPCHSA-N	510.056	3.447	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223440877	WOYWNEJOCPPXMM-IBGZPJMESA-N	516.447	3.321	0	40	KGAB	
CCCc1ccc(OCCNC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1	223774304	KOPYWHGMSQWHEK-UHFFFAOYSA-N	516.401	3.205	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224585425	KKMZLIRZURKJLP-QHCPKHFHSA-N	520.671	3.327	0	40	KGAB	
C[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224725020	RLROVDXSPHDNNP-INIZCTEOSA-N	500.448	3.297	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225518400	WUDLUEPYFRKVNH-NZQKXSOJSA-N	520.671	3.469	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(N)=O)cc2)Cc2ccccc2)cc1Cl	226051239	ULFAREMZCGPPFS-UHFFFAOYSA-N	501.992	3.206	0	40	KGAB	
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@H](O)[C@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@H]([C@@H](O)[C@@]12OC(=O)c1ccccc1)C3(C)C	252516072	PXNPSIHXYBRHBK-BVADIZJCSA-N	811.881	3.165	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260908981	QESHWGYAVHJIRF-HXUWFJFHSA-N	503.665	3.213	0	40	KGAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	408613666	XCCKWKBOQYQQJH-UHFFFAOYSA-N	529.590	3.435	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)c2ccc(C)cc2)cc1Br	408630951	YJWSQUJAUULNBY-UHFFFAOYSA-N	521.437	3.364	0	40	KGAB	
Cc1cc(C)c(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c(C)c1	409123346	FUBXGCGJZFDFGH-DEOSSOPVSA-N	527.668	3.314	0	40	KGAB	
CN(C)c1nccnc1[C@@H]1CCCN(C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)C1	643558930	WKLMQDLGGKKGTB-RUZDIDTESA-N	548.732	3.252	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccccc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643913388	VBEZAMRPMIFTLS-NSOVKSMOSA-N	570.690	3.240	0	40	KGAB	
O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)NCc1cn(C[C@H]2CC(=O)N(Cc3ccccc3)C2)nn1	1889302875	BMKLBPIRYLMZQB-WIOPSUGQSA-N	522.609	3.163	0	40	KGAB	
CCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)ccc1OCC(=O)N1CCOCC1	8685015	IKHNAMCEAOYYEF-AWEZNQCLSA-N	526.373	3.209	0	40	KGAB	
CSCC[C@H](NC(=O)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(C)C)C(=O)O	8790254	YOHLJEZFGKWWJR-LEWJYISDSA-N	535.707	3.419	0	40	KGAB	biogenic
COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)ccc1C	12563629	DGBWKGSWONPCRH-UHFFFAOYSA-N	503.602	3.307	0	40	KGAB	
COc1cc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)ccc1O	12703220	PHVXKOFBOALRHY-JOCHJYFZSA-N	523.615	3.294	0	40	KGAB	
Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)o1	12714825	ZMUGAHWGYHMVNV-OAQYLSRUSA-N	525.587	3.291	0	40	KGAB	
O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cccc(Cl)c1Cl	13131862	CNTGOUDVNHYVQP-UHFFFAOYSA-N	520.460	3.415	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)Cc2ccccc2)cc1Cl	59837955	KVJULXOXCVUPDH-UHFFFAOYSA-N	566.101	3.106	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C[C@H](O)Cn3c4ccccc4c4ccccc43)CC2)cc1	95116882	SPOGRTKCYSQTKR-QFIPXVFZSA-N	506.628	3.120	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCCOC)=C(C)N=3)ccc1OC(C)=O	97947643	XYPYOBOWIQYLBQ-LWUPDDLQSA-N	571.051	3.402	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)cc1OC	100277359	VIPDNRYOSSRINE-HLADLETHSA-N	632.649	3.290	0	40	KGAB	
C[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C[C@@H]2CCCO2)cc1	100380753	BOIOJZXTZNCJBR-UWDQQESISA-N	549.715	3.352	0	40	KGAB	
COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(Br)cc3)[nH]c2=O)cc1OC	102606669	MKPDOMWFJWFTPH-UHFFFAOYSA-N	540.417	3.113	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC)c2ccccc2)cc1	222846983	VHTORAMBNNUFAG-NRFANRHFSA-N	539.654	3.453	0	40	KGAB	
CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223437125	UQBZJQZXWIGCTE-MUUNZHRXSA-N	569.655	3.132	0	40	KGAB	
COc1cccc(-c2noc(CNC(=O)/C(=C/c3ccco3)NC(=O)c3ccc(OC)c(OC)c3)n2)c1	223675964	JHXPQFHRIREMAB-ZHZULCJRSA-N	504.499	3.443	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	223968800	PNEQWJAJWHUIQI-OAQYLSRUSA-N	509.628	3.444	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224060323	YCMHGPHQVBYTHU-FQEVSTJZSA-N	515.676	3.500	0	40	KGAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)cc2C)cc1	224226648	KLBAOAFCHUBXBM-UHFFFAOYSA-N	531.656	3.163	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225153780	HOTDKLKPLRCKKL-QFIPXVFZSA-N	517.648	3.213	0	40	KGAB	
CCOC(=O)C[C@@H]1C(=O)NCCN1C[C@@H]1C(=O)C2(c3ccccc31)N(Cc1ccccc1)CCN2Cc1ccccc1	230176111	ZCTSFEOWFIXHEF-MFMCTBQISA-N	566.702	3.277	0	40	KGAB	
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](CC(=O)[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	256331611	WTBZNVRBNJWSPF-BYSRLUTLSA-N	558.712	3.499	0	40	KGAB	biogenic,in-vitro
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260876804	BPCSPNJPURZHEJ-MSOLQXFVSA-N	527.062	3.424	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260931819	WPXMRWGVULJEGC-HXUWFJFHSA-N	503.665	3.213	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	261012123	UNEAQAWJJRRAKJ-VQTJNVASSA-N	519.664	3.192	0	40	KGAB	
CCOC(=O)c1sc(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)c(C(=O)OCC)c1C	408543234	NZPHEBWLKCFKFI-UHFFFAOYSA-N	586.696	3.328	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccc(C)c(OC)c4)c(=O)n32)cc1OCC	408947656	QQHGSELEFADQSZ-NXAROGRYSA-N	508.596	3.133	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2OC)c1	409388628	VQEUQUXJCQMWMN-PKTZIBPZSA-N	523.494	3.187	0	40	KGAB	
CCOC(=O)C1=C(N)OC(C)=C(C(=O)OCc2ccccc2)[C@]12C(=O)Nc1ccc(Br)cc12	1254735	ZQGOKGIIFIULLT-DEOSSOPVSA-N	513.344	3.420	0	40	KGAB	
Cc1c(NC(=O)[C@H](C)OC(=O)c2nn(CCC(C)C)c(=O)c3ccccc23)c(=O)n(-c2ccccc2)n1C	2619867	PGTSCHNEXVRDNJ-IBGZPJMESA-N	517.586	3.424	0	40	KGAB	
CCCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc3c(c2c1=O)CC[C@H](C(C)(C)CC)C3	3363775	GLUDSYJEDKYETM-AWEZNQCLSA-N	545.731	3.364	0	40	KGAB	
NC(=S)[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	5664034	CKTMVNDDGTXBJC-GSPCLOLRSA-N	505.548	3.348	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6445320	VNTFUDWMLJNOSX-URXFXBBRSA-N	535.605	3.001	0	40	KGAB	
CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)N(CCN3CCOCC3)C2=S)cc1	97995478	QNAWKDMESFYORO-QFIPXVFZSA-N	545.061	3.180	0	40	KGAB	
CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccc(S(C)(=O)=O)cc1	223938307	AWBNSMMJWSTUCD-INIZCTEOSA-N	515.038	3.277	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224073970	UECKPGDAPSGPLB-SFHVURJKSA-N	535.638	3.433	0	40	KGAB	
O=S(=O)(Cc1ccc(Br)cc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224388229	YBOZHXLNCZKPOK-UHFFFAOYSA-N	517.467	3.122	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NCc3cccnc3)CC2)cc1	225497986	AEEJFTIJGXBJHM-UHFFFAOYSA-N	508.600	3.060	0	40	KGAB	
CN(Cc1nc(-c2cccc(Br)c2)no1)S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1	225545536	VXTWCINTJJRWOX-UHFFFAOYSA-N	515.415	3.156	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225556562	IGJNQZJTDQZSRO-AREMUKBSSA-N	553.681	3.164	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225588820	XRKDQVIUUHCFAP-SANMLTNESA-N	540.661	3.133	0	40	KGAB	
COC(=O)[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H]4CC[C@@]5(C)[C@@H](CC[C@H]5C(=O)CO[C@H]5O[C@@H](C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)[C@@H]4CC[C@@H]3C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	257349772	RAIBITXWBRGLTR-RQYABEHCSA-N	967.024	3.002	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260751021	PJCLCHHXHFIAIK-GOSISDBHSA-N	510.056	3.365	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(OC)c(OC)cc3C(=O)OC)C2)cc1C	408590037	GUAINULMKMSLAM-KRWDZBQOSA-N	520.604	3.237	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2Cl)CC1	408595079	TUVVMFBXOCWWLB-UHFFFAOYSA-N	522.023	3.161	0	40	KGAB	
CCOC(=O)COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c1	408832019	QVSLZZXISZTSQQ-OBVMJLIASA-N	541.025	3.394	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	408835513	XMFXVDLKPLETNQ-FCKOQQNDSA-N	506.580	3.122	0	40	KGAB	
CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n21	409011119	DQOBQDFDTUDOQS-IKXFBZMLSA-N	534.634	3.497	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)cc1Cl	409315860	KBFRPWBZYLGUHE-UHFFFAOYSA-N	530.068	3.318	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	1253552	RDEATUFAIAQNIU-QCHPHUCNSA-N	510.568	3.024	0	40	KGAB	
CCCSc1nc(O)c(C(c2ccc(OC)c(O)c2)c2c(O)nc(SCCC)n(C)c2=O)c(=O)n1C	8691575	PMCYJSWBAQVQIL-UHFFFAOYSA-N	534.660	3.184	0	40	KGAB	
COc1ccc2[nH]cc(CCNC(=O)Cc3c(C)c4c(OC(C)=O)cc(OC(C)=O)cc4oc3=O)c2c1	8764317	DJQHQJOIVTTZHI-UHFFFAOYSA-N	506.511	3.343	0	40	KGAB	biogenic
COc1ccc(-c2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	11758144	MIEYDNCJLGRJLQ-UHFFFAOYSA-N	531.516	3.452	0	40	KGAB	
CC(=O)N[C@H](Cc1ccc(C)cc1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	13565594	JORHNKJQVCKFKF-OAQYLSRUSA-N	511.566	3.031	0	40	KGAB	
COC(=O)c1ccc(Oc2cc(CC(=O)O)cc(CC(=O)O)c2)c(NC(=O)CC(=O)c2ccc(N)cc2)c1	38475387	KUYWDOQBFSVUAC-UHFFFAOYSA-N	520.494	3.313	0	40	KGAB	
O=C(Cc1ccccc1)N[C@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	43751617	SCCKZWQXJMVFBP-RZQQEMMASA-N	513.878	3.197	0	40	KGAB	
Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)c1C	59845018	APODDUMCWRDHER-UHFFFAOYSA-N	543.667	3.158	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	60028747	PUOQGOFGXNEMGD-UHFFFAOYSA-N	566.636	3.418	0	40	KGAB	
O=C1[C@H]2[C@@H](C(=O)N1C[C@H]1CCCO1)[C@@H](Cc1c[nH]c3ccccc13)N[C@@]21C(=O)Nc2ccc(Br)cc21	101386987	DUXMQVDGJUQIIX-KXFRMMEESA-N	549.425	3.073	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(Cl)cc5)sc4n3)CC2)cc1	102350122	PWYAAZAIZJQJGK-UHFFFAOYSA-N	546.074	3.377	0	40	KGAB	
Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)c(=O)n(-c2ccccc2)n1C	102979170	LOWCIGRRRWSFES-UHFFFAOYSA-N	561.664	3.398	0	40	KGAB	
COc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1	103024294	RBTUUHRHOHJROQ-UHFFFAOYSA-N	584.050	3.313	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nnc(SCc2ccccc2)s1	106892123	BSBHHLBDBMHVMP-UHFFFAOYSA-N	506.631	3.112	0	40	KGAB	
CC(C)CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222780874	JMRIWBGJOIOBHH-NRFANRHFSA-N	566.120	3.319	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223175586	VEYCRXWQIGJBDY-LJQANCHMSA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223435882	LMRBMXPSOVHPMO-AREMUKBSSA-N	540.661	3.215	0	40	KGAB	
CCOc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1	224448559	FAXNFYNXACNFDK-UHFFFAOYSA-N	638.164	3.150	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccc(Cl)c(C(F)(F)F)c1	224549796	KQYBWGIRDFCRCH-UHFFFAOYSA-N	519.973	3.273	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225271743	QOIZVYZDSUCIMB-JOCHJYFZSA-N	535.638	3.434	0	40	KGAB	
CSCC[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O	252695368	YWTJKDAHNKCVMH-YSFYHYPLSA-N	535.707	3.368	0	40	KGAB	biogenic
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2cc(Cl)ccc2OC)cc1OC	408630197	PFFJSIHTRISPRG-UHFFFAOYSA-N	575.043	3.390	0	40	KGAB	
CCCOC(=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	408683640	IONWIAJPJJALNS-CVKIWWORSA-N	502.523	3.360	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1C(=O)N1CCOCC1	408693013	BFCCRIJPEBQCHQ-UHFFFAOYSA-N	559.666	3.386	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)cc1	408927499	WDUIXLUDYKMRHJ-KRWDZBQOSA-N	503.602	3.289	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@H]3C(=O)NC(=S)N(c4ccc(C)c(C)c4)C3=O)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409035004	RQCOSONGIVCESI-APYKGKQKSA-N	662.790	3.227	0	40	KGAB	
Cn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1	409351023	WWAOUIXZCRNKIZ-UHFFFAOYSA-N	563.467	3.255	0	40	KGAB	
O=C(COc1ccc(/C=C2\NC(=O)N(Cc3ccccc3Cl)C2=O)cc1Br)N1CCOCC1	409384109	BCYFTKNXVBKYPS-UNOMPAQXSA-N	534.794	3.433	0	40	KGAB	
CC(C)C[C@H]1NC(=O)CC[C@@H](C(=O)NCCc2ccc(F)cc2)NC(=O)c2ccccc2OC[C@H](C(C)C)NC1=O	643565458	ZOBVDEJONTWSJG-JIMJEQGWSA-N	568.690	3.127	0	40	KGAB	
COc1cc(CNC(=O)[C@@H]2CCC(=O)NCCCCCOc3ccc(Cl)cc3C(=O)N2)cc(OC)c1OC	643571048	SVOZYSVCECTZAX-FQEVSTJZSA-N	548.036	3.240	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)cc1	903889	INZXXWHGCYEOHR-JYFHCDHNSA-N	530.585	3.325	0	40	KGAB	
COc1ccc(Cn2c(SCC(=O)NCc3ccco3)nc3ccc(N4CCOCC4)cc3c2=O)cc1	2976133	LTMRRATUGDENAT-UHFFFAOYSA-N	520.611	3.292	0	40	KGAB	
CC(C)[C@H](C(=O)Nc1ccc2c(c1)OCO2)N(Cc1cccnc1)C(=O)CN1C(=O)C(=O)c2ccccc21	8695827	OREQXZZJKFILLU-RUZDIDTESA-N	514.538	3.032	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](c2ccc(C)o2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1	12467417	PXYVQRCWPLERRN-NRFANRHFSA-N	523.571	3.027	0	40	KGAB	
CNS(=O)(=O)c1cc(C(=O)Nc2nnc(SCc3ccc(C(=O)OC)cc3)s2)ccc1Cl	12567017	RLXIUTYCIILIAE-UHFFFAOYSA-N	513.022	3.431	0	40	KGAB	
CCOC(=O)c1ccccc1NC(=O)c1cn(CC)c2cc(N3CCN(C(C)=O)CC3)c(F)cc2c1=O	13138181	XGDUYNFSGRUQCH-UHFFFAOYSA-N	508.550	3.258	0	40	KGAB	
COc1cccc(-n2c(-c3cccc(S(=O)(=O)N(C)C)c3)nn(CN3C[C@@H](C)O[C@H](C)C3)c2=S)c1	13526887	KSMPBUDZNGGQRX-QZTJIDSGSA-N	517.677	3.396	0	40	KGAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2	15958843	LLHLEVZRWBKJQS-QXQHHZKDSA-N	520.545	3.107	0	40	KGAB	biogenic
COCCn1c(SCC(=O)NC[C@@H](c2ccccc2)N(C)C)nc2sc3c(c2c1=O)CCCC3	32636321	RHZHAWKAZJUPTF-IBGZPJMESA-N	500.690	3.494	0	40	KGAB	
COc1ccccc1OCCNC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1	32999729	KWQSUGMGNQXAJP-UHFFFAOYSA-N	509.628	3.011	0	40	KGAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2c[nH]c3ccccc23)c1	38145842	WRYPHFHHEBLONT-GAJHUEQPSA-N	532.626	3.297	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	59651530	DLFUBGWBIQJJDU-UHFFFAOYSA-N	577.656	3.461	0	40	KGAB	
COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)cc1OC	59955940	ZTWMXOGRQLDVHB-SFHVURJKSA-N	532.640	3.180	0	40	KGAB	
Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)COc4ccc(-n5nc(C)cc5C)nn4)C3)cc2n1	72341327	YQRBIGJYNKKBHX-MRXNPFEDSA-N	500.485	3.044	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2)cc1	102994440	KKLOOWSHXJZQNR-UHFFFAOYSA-N	533.628	3.397	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	105498933	UFZKQLPZNYLYLY-VZIOXZNFSA-N	571.449	3.495	0	40	KGAB	
C[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224745909	CTSYTDRCUFJYDX-INIZCTEOSA-N	500.448	3.297	0	40	KGAB	
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCOCC2)cc1	224994875	OJZKLIJYSZOVCY-UHFFFAOYSA-N	509.584	3.128	0	40	KGAB	
COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2	226068910	QXSIYDUPEOXDCA-UHFFFAOYSA-N	568.048	3.498	0	40	KGAB	
CC(C)NC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(OC(F)(F)F)cc4)C[C@H]3C(=O)NC[C@H]1O2	253406645	UVAPYQGPRKHQIX-RBYFDUNASA-N	647.695	3.434	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)cc1	257216801	CWDAKRCXSCDCOW-AREMUKBSSA-N	536.094	3.363	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	261013088	USDCSIGPJOOBFT-UNMCSNQZSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)C2CCCCC2)cc1OC	409003084	DCUUAEDQYBXBHA-UHFFFAOYSA-N	515.676	3.372	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@H]1c1cc(OCC)c(OC)cc1Br	409165360	XCYFLMDKDFPITP-DVUZPASPSA-N	700.608	3.206	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OC	409242479	VFRWTIVDQZVQTD-XNTDXEJSSA-N	535.356	3.315	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409389598	QPJOAHRTDIPFQV-ULWNEYHBSA-N	591.711	3.189	0	40	KGAB	
CCc1nccn1CCCOc1cc(CN2CCN(C(=O)COC)C[C@](O)(COc3cc(F)cc(F)c3)C2)ccc1OC	585274953	SDFPUEVNRNCQCL-HKBQPEDESA-N	602.679	3.302	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCn3ccnc3C(C)C)cc2)C[C@@](O)(COc2ccccc2)C1	585279906	HEVIGCRZOKFDAA-PMERELPUSA-N	536.673	3.186	0	40	KGAB	
COCC(=O)N1CCN(C[C@]2(O)CC[C@@H](c3ccccc3)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1	585288147	XQCAZIDLGVZWPI-JJZPZGAKSA-N	510.675	3.293	0	40	KGAB	
CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N3CCN(c4ccccn4)CC3)cc2C1	1848441842	UZENGPNZVCBUIS-UHFFFAOYSA-N	507.679	3.252	0	40	KGAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccc3c(c2)OCO3)CC(=O)N[C@H](CC(C)C)C(=O)N1C	1848441851	HHHAKTZMXXIJOV-AYRHNUGRSA-N	608.736	3.059	0	40	KGAB	
O=S(=O)(NC[C@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccccn2)cc1	933777	SCDZEAXPKFBHIV-JOCHJYFZSA-N	519.620	3.069	0	40	KGAB	
CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O	4574803	KFYSYAFUDRHGBQ-PLTSLIBNSA-N	668.788	3.428	0	40	KGAB	
COC(=O)c1cc(C(O)(c2cc(C)c(O)c(C(=O)OC)c2)c2cc(C)c(O)c(C(=O)OC)c2)cc(C)c1O	5812057	LEGFHWJIOOBTLG-UHFFFAOYSA-N	524.522	3.373	0	40	KGAB	
C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c2C1	12555454	DTBKJHIVDWMFPC-GOSISDBHSA-N	523.611	3.176	0	40	KGAB	
O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	12563413	WCZABXLAAZKYHS-UHFFFAOYSA-N	507.008	3.355	0	40	KGAB	
O=C(CCCc1nc2ccccc2s1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	13524642	FDKIYRFVGQRZNX-UHFFFAOYSA-N	522.048	3.349	0	40	KGAB	
O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)N[C@H]1CCS(=O)(=O)C1	13526662	HLZHYUJFALBTGV-CFGKVWFZSA-N	505.552	3.145	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cccc(O)c3)c2=O)=N1	16637507	UZIQIJGBBLHDGB-YMSBRDKKSA-N	508.596	3.301	0	40	KGAB	
O=C(Nc1snnc1C(=O)N1CCC(Cc2ccccc2)CC1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	33435752	KDRNBEGCEABSEX-RTWAWAEBSA-N	518.643	3.446	0	40	KGAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1	59838263	PCNLEMPYCPYBCG-SANMLTNESA-N	541.695	3.067	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	60028672	SWPFFMTUENWMBN-UHFFFAOYSA-N	594.513	3.220	0	40	KGAB	
O=C1[C@H]2[C@@H](C(=O)N1C[C@H]1CCCO1)[C@H](Cc1c[nH]c3ccccc13)N[C@@]21C(=O)Nc2ccc(Br)cc21	101386990	DUXMQVDGJUQIIX-FBTAJULRSA-N	549.425	3.073	0	40	KGAB	
O=C(Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2cc3c(cc21)OCO3)Nc1ccccc1Cl	102089406	FUKHSCABZGVCRY-UHFFFAOYSA-N	531.912	3.282	0	40	KGAB	
CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1	103049709	QALMHSKYSZRPPJ-UHFFFAOYSA-N	563.632	3.463	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222601287	DAEPEONFZKRIBP-HYBUGGRVSA-N	520.671	3.203	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl	222829827	JNCQFNQDMDXLSN-UHFFFAOYSA-N	530.068	3.137	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	222844139	HMCGLKBHMXDFIH-HXUWFJFHSA-N	525.627	3.417	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223179424	ZXIPHXBOMHUDFN-HXUWFJFHSA-N	524.039	3.168	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223339302	VHCPUYWFDYETDZ-LJQANCHMSA-N	506.024	3.207	0	40	KGAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224077823	CSZIOBOOWCTEKN-LJQANCHMSA-N	524.083	3.491	0	40	KGAB	
COc1ccccc1OCCNC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1	224194530	PLKPMCPWEXMCTE-UHFFFAOYSA-N	501.580	3.456	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224339499	HXAFNOFIACDABS-NRFANRHFSA-N	538.066	3.211	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225083995	CQUPXJCFRQPPSU-OAQYLSRUSA-N	510.056	3.448	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225174674	RRVNLPSYXVCZGS-QFIPXVFZSA-N	519.664	3.112	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@H](OC(=O)Cc2ccccc2)[C@H](NC(=O)c2ccc(OCc3ccccc3)cc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	250754400	IGGWFPXBYOKOBE-RGLXSTQJSA-N	633.650	3.301	0	40	KGAB	
CC1(C)CC[C@@]2(C(=O)O)[C@@H](C1)C1=CC[C@@H]3[C@]4(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]4CC[C@]3(C)[C@]1(C)C[C@H]2O	256404577	APTNOIWSCDBIAS-UICQAOHUSA-N	520.707	3.120	0	40	KGAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC(=O)O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409029513	BGGGHIQTFIBBEM-UIFFJVJYSA-N	733.590	3.373	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409041005	IWYBTOGWUQBRCL-DNQIBQKISA-N	556.662	3.119	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	409162752	ZYBHKEZXVDZENX-QVDHCRFMSA-N	642.528	3.323	0	40	KGAB	
Cc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1	409170843	XXIKEOYQCBNWBM-FQEVSTJZSA-N	501.539	3.411	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409389640	QVQYDOBRHALWHY-ZCCPQQFYSA-N	610.088	3.129	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OC)c(OCCCn3ccnc3C)c2)C[C@@](O)(COc2ccc(C)cc2)C1	585270420	CQROXFSTHIUFLG-HKBQPEDESA-N	566.699	3.078	0	40	KGAB	
COCC(=O)N1CCN(C[C@]2(O)CC[C@@H](c3ccccc3)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1	585288146	XQCAZIDLGVZWPI-DEIHTGSNSA-N	510.675	3.293	0	40	KGAB	
CC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CN2CCC(C)CC2)CC(=O)N1	643556690	OLBCIEMFQPYNMU-JOCHJYFZSA-N	521.102	3.334	0	40	KGAB	
COc1ccc(NC(=O)CN2CC[C@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)cc1	2037879358	QWWRLCCAAJUVQA-RFYMFKDESA-N	574.722	3.315	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1O	906239	KRGIRPFKOXDZDD-KDYSTLNUSA-N	521.618	3.343	0	40	KGAB	
CCc1nnc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N(CC)CC)cc3)n2CC)s1	6860959	BSFICNZXORAAGJ-UHFFFAOYSA-N	509.683	3.140	0	40	KGAB	
CO[C@@H]1[C@@H](O)[C@H](C)O[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)CC[C@]43O)C2)[C@H]1O	8214744	VPUNMTHWNSJUOG-AYIZQVJKSA-N	534.690	3.110	0	40	KGAB	biogenic,in-vitro
Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)o1	12716799	KGOVUDNNXCZSDD-MBSDFSHPSA-N	524.603	3.270	0	40	KGAB	
COc1ccccc1CN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	15958594	BHRQPLVUCJKWAD-SOFFMGJWSA-N	506.562	3.340	0	40	KGAB	biogenic
COc1cc2c(=O)n(Cc3ccc(C(=O)N4CCOCC4)cc3)c(=O)n(Cc3ccc(C)cc3)c2cc1OC	64449322	VVKJUPBZTMSPJW-UHFFFAOYSA-N	529.593	3.058	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1	68604598	LKJFIFROIVLALE-UHFFFAOYSA-N	605.804	3.388	0	40	KGAB	
O=C(OC[C@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	72131187	OGKGUIKIBDTIHT-QRVBRYPASA-N	523.300	3.353	0	40	KGAB	in-vitro
O=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)s1)Nc1ccc2c(c1)OCCO2	97987877	IUUZFSQEJQMRQS-UHFFFAOYSA-N	561.667	3.077	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1OC	100309734	FLCLNIWQPMMJOE-MHECFPHRSA-N	567.668	3.142	0	40	KGAB	
COc1cccc(-n2c(S[C@@H](C)C(=O)N3CCOCC3)nc3ccc(I)cc3c2=O)c1	102897365	YPZFRUSSKYFDRW-AWEZNQCLSA-N	551.406	3.338	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222484894	WWMLDJGGSAWTPP-HSZRJFAPSA-N	540.041	3.261	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	222829445	HHMYXNPAVMMTRR-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	222862059	ZKNWHWJRDXUZQS-MHZLTWQESA-N	537.682	3.410	0	40	KGAB	
CN(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl)S(C)(=O)=O	223042404	PVMCQZDCQFFTOW-VWLOTQADSA-N	528.074	3.488	0	40	KGAB	
CC(C)OCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223116990	ZVKNEIICXDQNFV-DEOSSOPVSA-N	538.110	3.103	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223189672	NXKCBPBZRYCOJJ-QFIPXVFZSA-N	510.056	3.448	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223255919	CIORLWZFVKRUTO-IBGZPJMESA-N	546.473	3.330	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223869936	KBQKKFKDFNOPSS-OAHLLOKOSA-N	526.442	3.472	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224031717	SVHOMSFFJRJERB-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224191716	RDKYNXDQRDCZGD-HSZRJFAPSA-N	511.644	3.396	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3cccc(CN4CCOCC4)c3)cc2)cc1	224722573	GHPIQCKMRQUYQW-UHFFFAOYSA-N	509.628	3.283	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224900691	SKPWKPRNYRGJKM-MRXNPFEDSA-N	558.484	3.474	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1	225495950	UXZAGOKUWFKWKA-UHFFFAOYSA-N	535.688	3.299	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225670122	OEDAEDYCWQOLLP-GOSISDBHSA-N	527.062	3.281	0	40	KGAB	
CN(C)CCOc1cccc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c1	257239739	HQPKTGBBCOWCCV-LJAQVGFWSA-N	545.124	3.095	0	40	KGAB	
Cc1cc(C)n(CC(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)n1	257260446	LCVYOHVEUPAVLA-UHFFFAOYSA-N	502.059	3.005	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260761735	DOGVGTPFDKFCIE-OAQYLSRUSA-N	545.702	3.379	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1ccc(Br)cc1F	408600654	BTQXQQJAJFKEFM-UHFFFAOYSA-N	507.765	3.280	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)cc1	408636451	QIVYVNZUBQIERI-UHFFFAOYSA-N	530.411	3.459	0	40	KGAB	
Cc1ccc(CN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	408970201	COIYZCWJZVUTEA-UHFFFAOYSA-N	508.021	3.125	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccccc1OC	409117933	YDQKVOXRNYMRGR-ZHHPLPSFSA-N	595.519	3.221	0	40	KGAB	
CCOC(=O)[C@@H](C)Oc1c(/C=C2/NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)cc1OC	409398378	ACLANONLJIQQRO-GFQQVXNGSA-N	506.895	3.152	0	40	KGAB	
COCC(=O)N1CCCN(C)CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)Cc2ccccc21	643558123	JPISHBWONSMYPP-UHFFFAOYSA-N	500.448	3.499	0	40	KGAB	
O=C(NCCS(=O)(=O)N1CCCCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1	643584218	IRTODWIJTCQVAM-UHFFFAOYSA-N	541.718	3.328	0	40	KGAB	
COc1cc(O[C@H](C)C(=O)O[C@H](C)C(=O)O)c2c(=O)c(-c3ccc(O[C@@H](C)C(=O)O[C@@H](C)C(=O)O)cc3)coc2c1	2061000239	LWUJPBHSXAELQK-XUWVNRHRSA-N	572.519	3.036	0	40	KGAB	
COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C[C@@H]4CCCO4)CC(=O)N32)cc(OC)c1OC	2149916	GKZSVBLZGICNGG-JHACJNOPSA-N	505.571	3.058	0	40	KGAB	biogenic
CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(OCC(C)C)c(OC)c4)sc3nc2=O)cc1	2419544	QQDTZGKHBQNXHU-IWIPYMOSSA-N	507.612	3.482	0	40	KGAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1	3307347	NXEJRQWIQIRETF-UHFFFAOYSA-N	539.635	3.349	0	40	KGAB	
CC(C)NC(=O)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NC(C)C)cc(C4=NCCN4)c3)cc2)cc(C2=NCCN2)c1	4945802	DQMALXXPRJLCBA-UHFFFAOYSA-N	622.730	3.167	0	40	KGAB	
Cc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(F)cc2)cc1Cl	9382033	KNFJHPZRLPVCGN-UHFFFAOYSA-N	500.943	3.066	0	40	KGAB	
COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	12497883	NKNSJRNLYOTINT-GIRPNKPCSA-N	504.564	3.124	0	40	KGAB	
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)o2)c1	12714902	YGKZWRWUJKIYHD-HRAATJIYSA-N	511.604	3.026	0	40	KGAB	
Cc1cccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c12	19826384	KMDXEIXNVDSIRZ-NLFFAJNJSA-N	503.582	3.053	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)cc2c1	19940341	VKVVZFAYXZJZRE-SQHAQQRYSA-N	513.646	3.218	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	20034972	IIWDELPSVWVJKL-UHFFFAOYSA-N	511.666	3.084	0	40	KGAB	
CC(C)CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccccc1	33939978	YBKMKZAFLQQONP-VAUXNZGVSA-N	507.656	3.268	0	40	KGAB	
Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3ncc(=O)[nH]c3=O)[C@@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1	70664653	ZRSOSQMNRACOLI-AOGFTHLWSA-N	599.596	3.062	0	40	KGAB	
COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2NC(=O)c2cc(OC)cc(OC)c2)cc1	97996928	WVXKMMUDVILUQT-XMMPIXPASA-N	576.562	3.010	0	40	KGAB	
C[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2	102777745	UZZARAUNYOALPU-JTQLQIEISA-N	567.995	3.247	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	222422685	NVJSCOBRWHIUEC-FQEVSTJZSA-N	555.628	3.264	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222561284	MWNWKIZYHBSCKI-RUZDIDTESA-N	541.645	3.295	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)C2)cc1Cl	222606560	KMSBMYQDJIJZFB-QGZVFWFLSA-N	544.095	3.337	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	223402582	DOPHTSUJENKMQL-HSZRJFAPSA-N	503.665	3.412	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)S(=O)(=O)N(C)C)c1	224075447	QNAHKKMHQRHAGG-FQEVSTJZSA-N	520.671	3.387	0	40	KGAB	
CCOc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	224298101	OFXUXDFLTBUUCN-UHFFFAOYSA-N	605.710	3.399	0	40	KGAB	
O=C(NCc1cccc(CN2CCOCC2)c1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1	224750774	GLASSKKVLFVNAR-HSZRJFAPSA-N	506.068	3.030	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225278732	JFJLNKOTDRDDJZ-QHCPKHFHSA-N	549.665	3.477	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225578888	ATDIZTKNTHYDNC-NZQKXSOJSA-N	520.671	3.469	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)C2)cc1C	226049918	WEFQYYSGHGSHGL-HXUWFJFHSA-N	510.616	3.492	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)CC2)cc1OC	226074452	UCRJYZUFNXTLOA-LJAQVGFWSA-N	593.702	3.258	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260723913	HXTCQJIWVQYBPX-GOSISDBHSA-N	510.056	3.447	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260876809	BPCSPNJPURZHEJ-ROUUACIJSA-N	527.062	3.424	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3cc(C)ccc32)cc1	260914818	BQGBXOBNHMREPZ-AVRWGWEMSA-N	544.651	3.241	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260938775	ZFBRQWMGRDVOLX-RUZDIDTESA-N	517.692	3.473	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	261003376	SALKXPXDEVZHFV-KNQAVFIVSA-N	517.648	3.294	0	40	KGAB	
Cc1cc(N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)ccc1Br	408613364	WPMZTRCYWOMCEI-UHFFFAOYSA-N	531.432	3.487	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408861392	RKWLNASVGRQEBD-RGDUZTMSSA-N	610.692	3.143	0	40	KGAB	
COCCCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)O)c(I)c2)C1=O	409238279	MKDZLUWFKQZGSR-KPKJPENVSA-N	603.172	3.432	0	40	KGAB	
Cc1nc(C)n(CC(=O)N2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N(C)Cc3ccccc3)C2)n1	585283307	DDJDJCXXJJICCR-HHHXNRCGSA-N	526.037	3.274	0	40	KGAB	
CCN(CC)CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C(=O)OC)cc2)C1=O	2093672	DFBSTJVLBYLZSA-RPLLCQBOSA-N	502.615	3.371	0	40	KGAB	biogenic
O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1)Nc1ccc(F)cc1	2648310	VCTJCPCCVDKMDP-SFHVURJKSA-N	505.502	3.241	0	40	KGAB	
COC(=O)[C@@](O)(c1c(-c2ccccc2)c([C@@](O)(C(=O)OC)C(F)(F)F)c2ccccn12)C(F)(F)F	3200363	DQZKNKPXKJGXIU-UXHICEINSA-N	505.367	3.452	0	40	KGAB	
CCC[C@H](C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccc(C)o2)n1	6501378	CSQBDFQIFXZGGE-HXUWFJFHSA-N	508.579	3.227	0	40	KGAB	
CCN(CC)CCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1	6511207	JRGLPSHAUXZPQF-SVEHJYQDSA-N	611.719	3.093	0	40	KGAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	6601046	YQENNFQFKGEVQU-DENIHFKCSA-N	541.605	3.045	0	40	KGAB	
O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	19855809	RSCXWWUOORJPQS-UHFFFAOYSA-N	517.604	3.444	0	40	KGAB	
CC[C@@H](C(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC)N(c1ccc(C)c(C)c1)S(C)(=O)=O	20049507	PNROHGPVUMAEOP-NRFANRHFSA-N	511.666	3.182	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C)oc3c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	85866938	VPFJKBXPAREIHK-XAFFTLPBSA-N	640.594	3.002	0	40	KGAB	
O=C(Nc1nnc(SCC(=O)N2CCc3ccccc32)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1	97961369	VCVOKKYJRDAELE-UHFFFAOYSA-N	529.669	3.256	0	40	KGAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2c1CCN(CC)C2	97963397	OIBGZFXVUVZNNT-IAGOWNOFSA-N	535.688	3.353	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCCC4)c3)CC2)cc1	100078943	SETXWXGMNZFKAL-UHFFFAOYSA-N	540.107	3.360	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC3CCCCC3)c3ccco3)n2)cc1OC	100276903	NIUYIHVAUORJIF-QFQXNSOFSA-N	552.632	3.148	0	40	KGAB	
CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C[C@@H]2CCCO2)cc1	100380741	VONHYWVVOWKUPG-QHCPKHFHSA-N	549.715	3.448	0	40	KGAB	
O=C(NCCCCCCNC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	100935016	XYTCFKOBRRPWFH-WMPKNSHKSA-N	576.654	3.500	0	40	KGAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](C)n4nc(C(F)(F)F)c(Cl)c4C)[C@H]3SC2)s1	100991025	ZTQOKUYLKZQROV-VRSPKCAYSA-N	583.039	3.116	0	40	KGAB	
Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)nc2s1	102349882	SDPPPZMKZSKYDI-UHFFFAOYSA-N	534.038	3.425	0	40	KGAB	
COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)cc1S(=O)(=O)N1CCOCC1	103027154	JXKXIYCJHWDSRX-LJQANCHMSA-N	571.677	3.108	0	40	KGAB	
CCCCCn1c(COc2ccccc2C)nnc1S[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	103063808	KSTCYVLCPQMALH-PLPYLBSESA-N	620.725	3.104	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223319287	ZPEAXOPJJNQKPW-IBGZPJMESA-N	533.453	3.299	0	40	KGAB	
C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1	223321600	NLQBDPNVMKKRPP-CQSZACIVSA-N	523.409	3.321	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223486793	AMHHORCMKKSJMI-FQEVSTJZSA-N	519.664	3.112	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Oc2ccccc2)cc1	224290729	LRSSCGVOHDTYFZ-UHFFFAOYSA-N	573.693	3.225	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225148428	HQMMAJPCQSBWLN-SFHVURJKSA-N	540.082	3.457	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	225415440	KMQPOPRUAQFXTG-LJQANCHMSA-N	543.617	3.202	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NCc2ccccc2)cc1	227143124	FRVWDRUMYVOJSZ-KZNSCSPQSA-N	571.699	3.473	0	40	KGAB	
COC(=O)[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](C)O	245380408	YFDCTGFDDUMDKJ-KZNIJNHCSA-N	681.787	3.224	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260751011	PHYSKMXMDTVRLC-GOSISDBHSA-N	525.618	3.462	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	260774619	XWXABUCRPPAJKI-QGZVFWFLSA-N	526.055	3.065	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)cc1OC	408625138	IELXWMWOWHOETL-UHFFFAOYSA-N	553.637	3.284	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	408714687	VJCOOEQMNQMMAU-KRWDZBQOSA-N	576.524	3.195	0	40	KGAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3cccc(Br)c3)c2=O)=N[C@@H]1c1ccc(O)c(OC)c1	408732203	PHJVNQVKXUVTLK-XQJRBFNUSA-N	529.412	3.384	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(O)c(I)c4)c(=O)n32)cc1OCC	408934164	LLOPEQBJLFBWSU-ZXJHQIPZSA-N	606.438	3.126	0	40	KGAB	
Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](CCS(C)(=O)=O)C(=O)OCC(=O)c2ccc(C)cc2)C3=O)cc1	409178421	HOYPWAMTGBTCJV-SANMLTNESA-N	619.648	3.169	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCCN3CCCCCC3=O)c(OC)c2)C[C@@](O)(COc2ccc(C)cc2)C1	585280016	IOYWOAJNMSWHLG-XIFFEERXSA-N	597.753	3.276	0	40	KGAB	
COc1cc([C@@H](CC(=O)NCC2(N3CCOCC3)CCCCC2)c2oc(C)cc(=O)c2O)ccc1O	604403892	CIMGPVVEPMTOEB-HXUWFJFHSA-N	500.592	3.041	0	40	KGAB	biogenic
CC(C)c1nnc(NC(=O)CN2CC[C@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)s1	2037879193	DUPYVWZLVYKRDM-GVAUOCQISA-N	594.782	3.281	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCN(C(C)C)C(C)C)cc2)C[C@](O)(COc2ccc(F)cc2)C1	2037931630	KJRPWIFGQNJHHT-SSEXGKCCSA-N	545.696	3.424	0	40	KGAB	
CC(C)CCNC(=O)CN(C(=O)c1snc(C(=O)NC2CCCCC2)c1N)c1ccc2c(c1)OCCO2	6134011	RFKRSKTXAGVHLG-UHFFFAOYSA-N	529.663	3.368	0	40	KGAB	
CCOC(=O)CN(C(=O)CSc1nc2sc3c(c2c(=O)n1CCOC)CCC3)c1ccccc1	6546418	VHMBDZOPYAKHSF-UHFFFAOYSA-N	501.630	3.282	0	40	KGAB	
CCN(CC)CCCN(C[C@H](O)COc1ccc(C(C)=O)cc1)C[C@H](O)COc1ccc(C(C)=O)cc1	12697495	JJCFWNXLYIJSID-SVBPBHIXSA-N	514.663	3.305	0	40	KGAB	
CN1CCN(S(=O)(=O)c2ccc(N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nc2)CC1	13163376	HSQCMCVNCGISQR-UHFFFAOYSA-N	527.641	3.208	0	40	KGAB	
CCOC(=O)C1=C(C)n2c(s/c(=C/c3cc(Br)c(O)c(OC)c3)c2=O)=N[C@H]1c1ccc(O)c(OC)c1	53288148	AGLKALMWFDJORG-KEBMYNNESA-N	575.437	3.098	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	100303876	AYXZZSKDDFAGGJ-HONNWAMPSA-N	585.638	3.094	0	40	KGAB	
COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)c1	100337851	WTNXBFYMMWZBQO-MUAVYFROSA-N	557.607	3.234	0	40	KGAB	
CCOC(=O)CN1C(=O)S/C(=C\c2cc(Br)cc(I)c2O)C1=O	106744183	DXDNLEWFXPUFCY-WMZJFQQLSA-N	512.119	3.359	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2c(Br)cc(Br)cc2Br)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	150387272	QQLSQKBJOXHUDS-JBDAPHQKSA-N	661.090	3.436	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	222833650	OTCJNTXIRBQAGC-FQEVSTJZSA-N	525.627	3.062	0	40	KGAB	
C[C@@H](C(=O)NCCN1CCOCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222868258	HLJAKNHWNDEYAL-QFIPXVFZSA-N	616.687	3.010	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222980620	AWZCQFBXVOULIT-QFIPXVFZSA-N	502.681	3.250	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223527878	GOZJXWCZJSDSCN-HXUWFJFHSA-N	555.628	3.346	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223765203	IAEKAYUKSDYVIP-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1OC	225083504	OAHAYEVUBIFXDS-UHFFFAOYSA-N	537.594	3.131	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CC3(CCN(CC(=O)Nc4cccc(S(=O)(=O)N5CCOCC5)c4)CC3)OC[C@H]2Cc2ccccc2)cc1	257226499	FKWBDWCFCBVYOU-SSEXGKCCSA-N	682.865	3.121	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)C1	260740259	MPQZZNLUOGVCKK-IBGZPJMESA-N	515.661	3.098	0	40	KGAB	
COc1cc([C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2oc(C)cc(=O)c2O)ccc1O	604406208	ZFYQFOFZYGNTPC-KAMZKSLDSA-N	605.688	3.229	0	40	KGAB	biogenic
COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21	2068169	QTQVIERYYHKCCU-AMZMEHNNSA-N	505.162	3.065	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC	6225942	UKPWRWBAUPLVHR-IOKRJLGCSA-N	589.464	3.292	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N(Cc1ccc(OC)cc1)Cc1ccco1	6239202	OVGKJLZLQQWMHJ-SANMLTNESA-N	544.568	3.283	0	40	KGAB	
O=C(CCSCCC(=O)N1CCN(c2ccc(F)cc2)CC1)N1CCN(c2ccc(F)cc2)CC1	8444053	AHMCANFPYAQCFT-UHFFFAOYSA-N	502.631	3.476	0	40	KGAB	
CCn1nnc(-c2ccccc2NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)n1	8670517	MGDXCWDVMDBBNO-UHFFFAOYSA-N	504.638	3.114	0	40	KGAB	
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)c1	12473251	PIIUPFXPUJKINC-PGRDOPGGSA-N	525.606	3.263	0	40	KGAB	
COc1ccc(OC)c([C@@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	13029863	ZZAPOSPGAHKECN-ZBLYBZFDSA-N	521.618	3.256	0	40	KGAB	
Nc1cccc(S[C@H]2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc5c(c4)OCO5)cc3)C2=O)c1	13576302	OIKDEDVILHBDFD-QHCPKHFHSA-N	504.520	3.461	0	40	KGAB	
Nc1cn2nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc2nc1S(=O)(=O)c1ccccc1	20386588	HKWHOPWWWMLVKU-UHFFFAOYSA-N	525.638	3.451	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	60028504	HHLKOIBIABSTNM-UHFFFAOYSA-N	529.644	3.259	0	40	KGAB	
COc1ccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)nc2c1	60209541	QQAXNVAEOVGTFP-HXUWFJFHSA-N	532.688	3.313	0	40	KGAB	
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OC(=O)CNC(=O)OCc2ccccc2)[C@@H]1OC(=O)CNC(=O)OCc1ccccc1	85867047	AVUMCTHORAUSFM-GVEBBHKCSA-N	664.664	3.148	0	40	KGAB	
CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(I)ccc3Cl)cc2)CC1	100370548	SICJIDXNMPXPPX-UHFFFAOYSA-N	578.885	3.153	0	40	KGAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1cccc(Br)c1	101295150	QPBXJFCOGNCRFC-IMIIHFCZSA-N	536.357	3.462	0	40	KGAB	
Cc1cc(C)cc(N(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)cc2)S(C)(=O)=O)c1	224259970	OKKOSTNRARHCQF-UHFFFAOYSA-N	559.710	3.329	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224271092	KNFSVRQWFWRKAG-GOSISDBHSA-N	527.062	3.281	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224390157	WOQGKRVYMUGQJI-QFIPXVFZSA-N	535.638	3.087	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)s1	224572743	ZVPRHHNURFUAAT-UHFFFAOYSA-N	604.473	3.242	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225161893	UGBCOZILYBJGCF-ZWKOTPCHSA-N	527.062	3.424	0	40	KGAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225321021	QYMDPUPQSOXXFI-XMMPIXPASA-N	541.670	3.486	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	225424561	DKBBGFIJBUPVPQ-ZDUSSCGKSA-N	523.936	3.427	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C)n2C	245228061	ATAMOSSHEZJBPU-NLWGTHIKSA-N	506.669	3.021	0	40	KGAB	
CCCCCn1c(COc2ccccc2C)nnc1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O	248255994	KSTCYVLCPQMALH-IDQMCBRQSA-N	620.725	3.104	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	260752787	DHSCTHOBIIFKNL-HXUWFJFHSA-N	529.659	3.356	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260874917	BJDKHYZKNFDOMX-UXHICEINSA-N	506.644	3.079	0	40	KGAB	
CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OC)cc3)CC2=O)cc1	408670144	WSNVRJGNBSHIER-FQEVSTJZSA-N	510.543	3.355	0	40	KGAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O	408691194	YTSUNCHLEZXQKH-MRXNPFEDSA-N	501.333	3.328	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408771960	JIHRNRZPABCSIE-OLROSQPISA-N	502.951	3.305	0	40	KGAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CCC[C@H](Cc2ncccn2)C1	643558067	BALURHLPYQRECB-XMMPIXPASA-N	519.690	3.262	0	40	KGAB	
Cc1cncc([C@@H]2CCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)n1	643558119	CVLBSADEEHLVON-VWLOTQADSA-N	505.663	3.452	0	40	KGAB	
COc1ccccc1N1CCC(O)(CN2CCC3(CCCCNC(=O)c4ccccc4OCCNC3=O)CC2)CC1	643568936	VAXHRUWDGZVGKP-UHFFFAOYSA-N	564.727	3.218	0	40	KGAB	
O=C(c1n[nH]c2ccccc12)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643577598	BQHCMVPBIYJACB-IZZNHLLZSA-N	534.657	3.127	0	40	KGAB	
COc1cc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc(C(C)=O)cc3)c(=O)[nH]c2cc1OC	918970	SWCFSJACBPVGHD-HXUWFJFHSA-N	500.573	3.118	0	40	KGAB	
COc1ccc(CN(Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1	933225	WERVQDZITZWYTN-UHFFFAOYSA-N	534.656	3.354	0	40	KGAB	
CC(C)c1nnc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)s1	6015193	RZUNIGVDWXLWBV-UHFFFAOYSA-N	535.655	3.341	0	40	KGAB	
CCOC(=O)CNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C(F)(F)F)c1	6547008	XADOFHNWVNVNJZ-IBGZPJMESA-N	567.521	3.050	0	40	KGAB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	9033622	QQJIMUGEOPHCDF-XXGLAQFXSA-N	541.689	3.028	0	40	KGAB	biogenic
C[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc(F)c1	100294734	CIINUPZUWPZBMI-OUQHYPROSA-N	531.606	3.112	0	40	KGAB	
Cc1ccc(-n2ncc3c(SCC(=O)Nc4ccc(S(=O)(=O)N5CCOCC5)cc4)ncnc32)cc1C	100346492	XLLJLKGUMDZDHT-UHFFFAOYSA-N	538.655	3.184	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)cc(C(=O)OC)c1	102356810	BFNYMDJALHBWMF-MRXNPFEDSA-N	559.457	3.170	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Oc2c(Br)cc(Br)cc2Br)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	150387270	QQLSQKBJOXHUDS-HTDHLNIYSA-N	661.090	3.436	0	40	KGAB	
O=C(CN1CCOCCOCCN(CC(=O)N[C@@H](CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)CCOCCOCC1)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	150391867	PPPJLVQKJXETRC-ZYBCLOSLSA-N	969.098	3.394	0	40	KGAB	biogenic
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1	150400251	HPNOYQCUMWEGHE-MUUNZHRXSA-N	675.185	3.222	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	222510206	QKGNXDGQEGVFEP-SANMLTNESA-N	541.645	3.377	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	222557493	WJNRCLTWRWDENQ-RUZDIDTESA-N	511.619	3.286	0	40	KGAB	
Cc1c(Cl)cccc1N(CCCC(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21)S(C)(=O)=O	223190647	ZAYDQXWWILJRPS-UHFFFAOYSA-N	514.069	3.034	0	40	KGAB	
CCOc1ccc(-c2noc(CN(C)C(=O)CCCN(c3ccc(OC)cc3)S(C)(=O)=O)n2)cc1	223359244	PEKOJHIMTRCXLG-UHFFFAOYSA-N	502.593	3.349	0	40	KGAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	224074212	YHRMFLGTGGWVQF-MRXNPFEDSA-N	500.448	3.355	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224310579	LENMJIJGFSACTI-FQEVSTJZSA-N	549.665	3.333	0	40	KGAB	
CC(C)c1ccc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(Br)c1	224466938	LNMQGYHWUNSCMU-UHFFFAOYSA-N	541.464	3.167	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224530760	DYPHZYVGHHZBDH-NRFANRHFSA-N	529.581	3.424	0	40	KGAB	
COc1ccc(OCCNC(=O)c2ccc(CN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)cc1	224818254	QRLHUBUBJXBARB-UHFFFAOYSA-N	512.584	3.241	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224826002	CBTJKCDNESEQTF-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225412614	UXWHWMAAUZUENS-DEOSSOPVSA-N	532.707	3.258	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	226014730	RONBAQQKMRSUHW-RUZDIDTESA-N	508.596	3.462	0	40	KGAB	
CCCOC(=O)C1=C(O)[C@H](C(=O)OCC)[C@H]2c3ccccc3[C@H]1C(C(=O)OCC)=C(O)[C@@H]2C(=O)OCC	253618227	LJZAQRBSPOFCCV-INDMIFKZSA-N	516.543	3.380	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260804108	QZUMYEQCGVPBRL-QGZVFWFLSA-N	510.056	3.447	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260999209	RKDNZYMDXZMJCC-RDPSFJRHSA-N	520.671	3.469	0	40	KGAB	
CCOC(=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	408685848	LZJMGKXGDLAZST-DYJHZFTCSA-N	502.523	3.360	0	40	KGAB	
CN(c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1)S(C)(=O)=O	408694820	ICMFVPFLSMSOJC-UHFFFAOYSA-N	518.032	3.055	0	40	KGAB	
CCN1C(=O)/C(=C/c2cn(CC(=O)NC[C@H]3CCCO3)c3ccc(Br)cc23)N(C)C1=S	409135658	ZOESEFHPZQWINE-OSSOMXAKSA-N	505.438	3.119	0	40	KGAB	
Cc1nc([C@H]2CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCCNC4=O)CC3)C2)no1	643554972	UTUWBAYEZDQDDO-DEOSSOPVSA-N	523.678	3.478	0	40	KGAB	
COc1cc([C@H](CC(=O)N[C@@H](C)C(=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	1547138433	LQAIEYRVGGDQAO-LXWOLXCRSA-N	778.856	3.346	0	40	KGAB	biogenic
CN(C)S(=O)(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2ccco2)cc1	901818	GFAFRNHOKCLMIY-HHHXNRCGSA-N	564.668	3.498	0	40	KGAB	
COc1ccc2cc(CN(CCCN(C)C)C(=S)NCCc3ccc(OC)c(OC)c3)c(=O)[nH]c2c1	6198478	FHZMURNWFOLLMS-UHFFFAOYSA-N	512.676	3.425	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc3ncccc3c2)c1N	6446189	RRDCEVKOQCWMNO-GBXCKJPGSA-N	544.637	3.051	0	40	KGAB	
CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1	6511823	FFCLKJSLEUGLLO-RUZDIDTESA-N	525.629	3.351	0	40	KGAB	
Cc1ccc(S(=O)(=O)Oc2ccc([C@H]3c4c(n(C)c(=O)n(C)c4=O)N=C4c5ccccc5C(=O)[C@@H]43)cc2)cc1	8396062	SFSCIDBLQNOCGR-DHIUTWEWSA-N	541.585	3.239	0	40	KGAB	
CCc1c(C)sc2nc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)n(-c3ccc(O)cc3C)c(=O)c12	9003942	NJZWGAULRSDCIH-HNNXBMFYSA-N	521.686	3.070	0	40	KGAB	
COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1	15971979	BFDGTYNIQISKPM-JLMYGFKKSA-N	510.525	3.483	0	40	KGAB	
O=C1C[C@@H](N2CCC(C3CCN([C@@H]4CC(=O)N(c5ccccc5)C4=O)CC3)CC2)C(=O)N1c1ccccc1	18063163	BLYAALBYUKFIRH-CLJLJLNGSA-N	514.626	3.075	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)N1CCN(c2ccccc2)CC1)OCO3	20081026	FYULKVZGTCDZKG-MHZLTWQESA-N	521.581	3.203	0	40	KGAB	
O=C(O)CC[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12	29749036	HKAUWMMVQGDEAJ-GYMZGOSFSA-N	527.552	3.206	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1	59852275	JCTCQKBFVYLUFP-UHFFFAOYSA-N	557.694	3.066	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)cc1OC	100277420	CVSKXJUIHKLTOC-HLADLETHSA-N	632.649	3.337	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccco3)n2)cc1OC	100277494	PLTHXBQLVQCIJN-UQBPGWFLSA-N	566.640	3.077	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OCC)ccc2[nH]c1=O	100375379	MMIZDBVLKMKJJU-HSZRJFAPSA-N	548.600	3.359	0	40	KGAB	
COCCCNC(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(Cc3cccc(OC)c3)c2=O)cc1	102524263	CAQYZQVTUBLNTC-UHFFFAOYSA-N	547.608	3.052	0	40	KGAB	
CCCNS(=O)(=O)c1ccc(CCC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	222872322	HCYKGFXTHPUHJL-AREMUKBSSA-N	521.639	3.418	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225219868	UHQQYIRMQOAHDQ-SFHVURJKSA-N	582.517	3.320	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	225373834	WSSWIWDLABRHBQ-QHCPKHFHSA-N	503.665	3.412	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225509095	UPSRVEHFYPWEGC-DEOSSOPVSA-N	605.498	3.443	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260965595	LPCJOAYGCZKZPL-HXOBKFHXSA-N	525.618	3.462	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(OC)c1	260972012	MPTXJQMQZBHSFU-QGZVFWFLSA-N	540.082	3.455	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1	408701053	QMTIHROZWJLGMJ-IBGZPJMESA-N	515.632	3.277	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(C(=O)O)cc3)c2=O)=N1	408883702	RWOQURCCDGFNRD-YMSBRDKKSA-N	536.606	3.294	0	40	KGAB	
CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)c1	408936741	FWGGSESVLKKSBE-PQBKBUHISA-N	508.596	3.214	0	40	KGAB	
COCCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OC)c(I)c2)C1=O	409126955	PTQKPZLLEPVXHU-KPKJPENVSA-N	603.172	3.130	0	40	KGAB	
COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1OC	409142930	FTPMQUOGHKFJOW-BKUYFWCQSA-N	667.478	3.363	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	409159229	ZPHWWGDQIGUYMG-FNUHDPNESA-N	530.549	3.417	0	40	KGAB	
Oc1ncnc2c1ncn2[C@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@@H]1O	1529050390	YEPZMZDCXFRHCL-SRVGMEOJSA-N	510.550	3.160	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(Br)cc1	680350	VPZXHCBNLYPIOC-PGNDWZGLSA-N	516.417	3.220	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2	6462028	PFBSMJOCRIIKMW-HXUWFJFHSA-N	527.578	3.385	0	40	KGAB	
Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1	12476861	IIESDBARQOLVTJ-ISKFKSNPSA-N	508.598	3.451	0	40	KGAB	
Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(N3C(=O)CCC3=O)cc2)CC1	13003792	OVIOACLXLCXPHD-UHFFFAOYSA-N	511.644	3.401	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)CC1	22246927	ZBQNHGGPBPFAHJ-HSZRJFAPSA-N	523.655	3.251	0	40	KGAB	
CCCCN(C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	32994488	YBCAIQCFKXEFFI-GOSISDBHSA-N	504.031	3.114	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	60016037	QOYRFTQCYZZBOA-UHFFFAOYSA-N	535.619	3.355	0	40	KGAB	
COc1cc2c(cc1OC)[C@H](C1C(=O)CC(C)CC1=O)N(C(=O)CSC(=S)N1CCCC1)CC2	100690341	QJTFUUUGDVJYSA-OALSHYCUSA-N	504.674	3.428	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(OCc2ccccc2)cc1	106034977	ISQPNZLQWYPWDA-UHFFFAOYSA-N	537.638	3.105	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)n1	215952238	WBKUPFLOFJNVNM-IBGZPJMESA-N	531.660	3.304	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222473596	SQYVMHQYPHPPIL-RUZDIDTESA-N	543.089	3.339	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222584369	IJASJCFNZJPOKA-DEOSSOPVSA-N	532.037	3.486	0	40	KGAB	
COc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1	223561728	JZJPWBSZGGMORF-GDLZYMKVSA-N	501.627	3.456	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223564553	LVNHEEIXXNICPR-QGZVFWFLSA-N	510.454	3.077	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223849921	ZITCBXVUPGMVFC-HNNXBMFYSA-N	546.473	3.330	0	40	KGAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	224068450	ARSWFCLPCOMFTM-MRXNPFEDSA-N	500.448	3.355	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224370149	AUBHZNPXBOTALJ-IBGZPJMESA-N	528.444	3.298	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)Oc3ccc(C)cc32)cc1	224401633	GQTFNFUVDOTGIU-LJAQVGFWSA-N	629.757	3.330	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224752874	AGGFDMHOOBJJJK-JOCHJYFZSA-N	521.655	3.488	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)c1	224983048	LRGDYMCOYARBNO-UHFFFAOYSA-N	511.600	3.374	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	225186752	KWJDTAIIEOGJQK-FQEVSTJZSA-N	525.627	3.062	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)s1	225306887	XUFCWCJEVHGWJQ-UHFFFAOYSA-N	513.022	3.291	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225451394	BHFOLRLYBOXLIU-CQSZACIVSA-N	516.845	3.032	0	40	KGAB	
O=C(Nc1nnc(S(=O)(=O)NCc2ccccc2CN2CCOCC2)s1)c1ccc(Cl)cc1Cl	225507241	ZBCOBJNJNFDJQX-UHFFFAOYSA-N	542.470	3.408	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1C	226060371	DVILGVWJXLLPMD-MHZLTWQESA-N	551.665	3.167	0	40	KGAB	
COc1ccc([C@@H]2c3sc(=S)n(C)c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CC(=O)O)C(=O)[C@@H]54)[C@H]23)cc1	245238408	NKYWZBNCPIMXEQ-DPQYUUDASA-N	502.639	3.383	0	40	KGAB	
CC(C)c1nc2ccccc2n1CCCC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c(N)nc(N)nc31)CO2	257267502	MHOHMNPMPNQMJH-LYZGTLIUSA-N	561.691	3.018	0	40	KGAB	
CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cn3cnc4ccccc4c3=O)CCO2)C1=O	643557907	ZMWWOFTZADGYOJ-WJOKGBTCSA-N	546.668	3.428	0	40	KGAB	
CC1(C)NC(=O)C[C@@H](C(=O)NCCOc2ccc(Cl)cc2)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)NC1=O	643568121	KMGCKPHWXREWPC-BVAGGSTKSA-N	607.107	3.038	0	40	KGAB	
O=C1N[C@H]2CCN(C(=O)CCn3nnc4ccccc43)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037957019	PPVPUOBPXMWCDW-FULLSBAXSA-N	584.721	3.029	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O	4574801	KFYSYAFUDRHGBQ-RLKDAVGGSA-N	668.788	3.428	0	40	KGAB	
COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NS(=O)(=O)c5ccc6ccccc6c5)CO[C@H]34)n2)cc1	5433755	FWTZNJQMDUSPNS-QEGGNFSNSA-N	518.595	3.231	0	40	KGAB	biogenic,in-vitro
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3OC)cs2)cc1	11852158	HRVBOAGGMKYEOL-UHFFFAOYSA-N	535.644	3.363	0	40	KGAB	
COc1cc2cc(CN(C(=S)NCCCN3CCOCC3)C3CCCCC3)c(=O)[nH]c2cc1OC	19941007	JOYFAKBKFCITIY-UHFFFAOYSA-N	502.681	3.277	0	40	KGAB	
Cc1ccc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)Cc3nnnn3CCc3ccccc3)cc12	20109346	ABEODTJHNXLBTC-UHFFFAOYSA-N	515.662	3.099	0	40	KGAB	
CC[C@@H](NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1ccc(OC)cc1	20457314	AZODIDHVWMELRX-GOSISDBHSA-N	502.374	3.333	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1	59852540	GBKGYGNNHQDIKD-UHFFFAOYSA-N	549.715	3.359	0	40	KGAB	
COC(=O)Cn1c2c(sc1=O)[C@@H](c1cc3c(c(OC)c1OC)OCO3)CC(=O)N2c1ccc(F)cc1	66089748	OZXQTXZJPOTYGR-OAHLLOKOSA-N	516.503	3.168	0	40	KGAB	
O=C(NCc1ccccc1)c1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	101406911	GBCYXDXGPVJALO-UHFFFAOYSA-N	528.030	3.182	0	40	KGAB	
Cc1ccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)c5ccc(F)c(Cl)c5)CC4)nc3s2)cc1	102350033	NCODTFMQGQWYCS-UHFFFAOYSA-N	534.038	3.425	0	40	KGAB	
COc1ccc(CCN2C[C@H](C(=O)OCC(=O)N[C@@H](C)c3ccc(Br)cc3)CC2=O)cc1OC	102928461	TXNKQYMBOYSMNC-QFBILLFUSA-N	533.419	3.278	0	40	KGAB	
COc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c(OC)cc1NC(=O)c1ccccc1	103019327	SGMSOPYXCVKXIF-UHFFFAOYSA-N	538.626	3.145	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)ccc1N1CCCC1	103049534	DXFJWCWNKAIFDY-SFTDATJTSA-N	552.653	3.376	0	40	KGAB	
Cc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(C)n1C[C@@H]1COc2ccccc2O1	103113539	DKSGMTJSYSVFRN-JOCHJYFZSA-N	554.621	3.006	0	40	KGAB	
CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C/[C@@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O	165237141	ZVTDLPBHTSMEJZ-WFCVWTJPSA-N	731.844	3.144	0	40	KGAB	in-vitro
COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1C[C@@H](CN2CCN(c3ccccn3)CC2)[C@H](c2cccc(F)c2)C1	222137702	TUSCHIFEASZBBF-QPPBQGQZSA-N	555.632	3.364	0	40	KGAB	in-vitro
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222919048	GEORXEQEBGWGDM-QFIPXVFZSA-N	524.083	3.489	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223394765	QHPZOAPPAOQHTK-IBGZPJMESA-N	516.447	3.321	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223615701	HFXATIUZOIAZHK-QHCPKHFHSA-N	561.701	3.345	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223679254	HYJHCHORLXEBBB-QFIPXVFZSA-N	503.665	3.493	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1S(=O)(=O)N1CCCCC1	223743803	KILZNUGOCPRLNQ-UHFFFAOYSA-N	551.672	3.083	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223849764	OFAZHIUXFPSQER-KRWDZBQOSA-N	536.050	3.311	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223989173	RVZVALGDKATMIV-HXUWFJFHSA-N	585.654	3.354	0	40	KGAB	
C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224408037	IHWLFZWIGFWEJF-GOSISDBHSA-N	577.647	3.230	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2ccccc2F)cc1	224546779	ISGSKQOSUHVGKJ-UHFFFAOYSA-N	511.619	3.478	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224719270	SEMIWBNKEKOFHS-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225451300	IONAWHJCSOODGS-CQSZACIVSA-N	516.845	3.032	0	40	KGAB	
CCOc1ccc(-c2noc(CN(C)C(=O)CCCN(c3cccc(OC)c3)S(C)(=O)=O)n2)cc1	225497095	QUSAOXSGOGFZSM-UHFFFAOYSA-N	502.593	3.349	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225689152	IWZBDHSTAOLNEG-SFHVURJKSA-N	571.481	3.042	0	40	KGAB	
COCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCN(c3ccccc3)CC2)n1	225898762	XAJHIAAHZUTIRM-UHFFFAOYSA-N	532.718	3.063	0	40	KGAB	
O=S1(=O)NC[C@H](O)CN(Cc2cccs2)C[C@]2(COc3cc(-c4cccc(C(F)(F)F)c4)ccc31)C[C@H](O)[C@H](O)C2	253396906	FEYXVSMWGUXLBQ-NEGYVOTHSA-N	612.692	3.470	0	40	KGAB	
COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(CC(=O)N5CCOCC5)c5ccccc45)c(=O)n32)c1	409163148	MMFGKGQNKJGSFQ-OGEXXFCLSA-N	614.724	3.009	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC	1253241	ROXCXJZRDUMQFW-PLQXQRLBSA-N	517.607	3.307	0	40	KGAB	
COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1OC	8772910	TYDMWRIDDCLIKO-SANMLTNESA-N	509.607	3.114	0	40	KGAB	
CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)CCOc3ccc(Cl)cc3)c2)CC1	12851504	UINMGICZUPYDIS-UHFFFAOYSA-N	500.448	3.471	0	40	KGAB	
CCCCCN(C(=O)CCC(=O)O[C@H](C)C(=O)c1ccc(C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O	12868059	YYWZEKSSSPHSJW-LJQANCHMSA-N	514.623	3.345	0	40	KGAB	
CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)ccc1OC	13682343	PREUTSVFNHRQIK-UHFFFAOYSA-N	503.602	3.355	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1N1CCCC1=O	20483793	BCVKYPJIJXIRLK-UHFFFAOYSA-N	507.634	3.188	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(Cc3ccc(F)cc3)C2)cc1	20503582	FAWVQCCSODKGRI-VQTJNVASSA-N	510.591	3.366	0	40	KGAB	biogenic,in-vitro
Cc1ccc(CN(CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	59837654	YKWUIYBXHPZEOA-UHFFFAOYSA-N	550.102	3.406	0	40	KGAB	
CCOC(=O)CN1C(=O)[C@@]2(N[C@@H](CCSC)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]32)c2ccccc21	100158876	DPUWIPNZBVVINP-ZWOLDIPCSA-N	543.645	3.476	0	40	KGAB	
COc1ccc(Cn2nnnc2CN(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	100368890	DPVFFPQQKOHWSR-UHFFFAOYSA-N	568.590	3.274	0	40	KGAB	
COC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	100414057	FNMIZUSKQMFBOH-AMGIVPHBSA-N	595.674	3.351	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222583461	ZKCPDHARKNSGQO-NZQKXSOJSA-N	533.691	3.234	0	40	KGAB	
CCOCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223223987	OSVZVMORZKOJKV-JGCGQSQUSA-N	653.798	3.278	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223432100	WWXZYZFQYXIAIM-NRFANRHFSA-N	535.638	3.085	0	40	KGAB	
CCc1ccc(N(CC(=O)Nc2nnc(SCC(=O)OC)s2)S(=O)(=O)c2ccccc2)cc1	223453107	GZHKOQKYGRDANC-UHFFFAOYSA-N	506.631	3.200	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223652140	BBSWGYZIKWGLGU-NRFANRHFSA-N	519.664	3.192	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223958134	LHGOQMSZNFWMGT-KRWDZBQOSA-N	552.491	3.361	0	40	KGAB	
COc1ccccc1OCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1	225143208	UGGDNLDFUQODDP-UHFFFAOYSA-N	503.389	3.463	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225437428	GCDDZYNZCBGPAA-RTBURBONSA-N	585.508	3.432	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1	226083553	BRRLKDUNEKPECL-UHFFFAOYSA-N	557.694	3.318	0	40	KGAB	
C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@@H]5C(C)(C)[C@@H](O[C@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13	253534174	BTPYUWOBZFGKAI-GRQJKEGLSA-N	620.824	3.121	0	40	KGAB	biogenic,in-vitro
O=C(Nc1cccc(Cl)c1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	253559950	AFAPMTYHLBODTQ-JOCHJYFZSA-N	520.032	3.043	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCCC1	260828046	ZNUWQYPBSYKKST-HXUWFJFHSA-N	529.659	3.356	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)cc1	408704448	NOVCGYLXYQFHTO-KRWDZBQOSA-N	561.638	3.060	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1cccc(Br)c1	409331312	AJOBNXPLSOPBMH-MNGMOJQWSA-N	557.422	3.024	0	40	KGAB	
Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(=O)n(-c2ccccc2)n1C	2643284	PKUXEJQLRAYYHY-NRFANRHFSA-N	574.659	3.415	0	40	KGAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cn4nc(C(F)F)c(Cl)c4C4CC4)[C@@H]3SC2)s1	2798377	YGSHJEPLTCCPBF-UGSOOPFHSA-N	577.060	3.042	0	40	KGAB	
CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)c2C(N)=O)C1	4177838	XRSRNVSFHRRJHJ-MRXNPFEDSA-N	504.678	3.286	0	40	KGAB	
COc1cc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCCC2)cc(OC)c1OC	6906364	NNRPJRVXVOFZIW-JOCHJYFZSA-N	559.689	3.425	0	40	KGAB	
O=C(CSc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1)Nc1cccc(Cl)c1	9116664	DECGOQGUTQZUQT-UHFFFAOYSA-N	503.009	3.030	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCCCC4)ccc3C)CC2)cc1	10289017	BXWYGAWEMATSJQ-UHFFFAOYSA-N	519.689	3.015	0	40	KGAB	
COc1cc(OC)cc([C@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	13029150	WHMDQVICVMLQFU-KBMIEXCESA-N	509.607	3.112	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O	57641020	NFJGUDPGRVWAPL-DEOSSOPVSA-N	520.590	3.248	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccc(C)cc2)c1	60028796	MBUNWLBUGHGOSY-UHFFFAOYSA-N	597.675	3.437	0	40	KGAB	
COCCN(CCOC)C(=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	67898869	ZWVSYNSBVACKIB-DQZWIMGWSA-N	518.695	3.374	0	40	KGAB	biogenic,in-vitro
COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CCN(c5ccccc5)C[C@@H]43)C2=O)cc1OC	70697484	OZPJELXQAXGZCQ-DLFZDVPBSA-N	540.620	3.263	0	40	KGAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	96022231	PNMITKMVDYXSMB-FVECTHPASA-N	533.400	3.171	0	40	KGAB	
COC(=O)Cn1c2c(sc1=O)[C@H](c1cc(OC)c3c(c1OC)OCO3)CC(=O)N2c1cccc(OC)c1	100251172	BGTUEFJLNAFAQF-INIZCTEOSA-N	528.539	3.038	0	40	KGAB	
O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccc2c(c1)-c1cc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)ccc1S2(=O)=O	100305975	ZXZMDZUPBBPIKJ-ADUPCLFTSA-N	538.581	3.123	0	40	KGAB	
CCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(Br)cc3)[nH]c2=O)cc1	102606748	KTMPNYPFCMVXBZ-UHFFFAOYSA-N	524.418	3.495	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1	215904932	GVXLJSFCXMWWNJ-UHFFFAOYSA-N	606.550	3.203	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCc4cc(Br)ccc43)C2)cc1OC	222571276	YIBHRZIKCYULPX-MRXNPFEDSA-N	509.422	3.456	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCCCOCC)cc1	222872409	PPNRIELVBVLOLL-FQEVSTJZSA-N	521.655	3.017	0	40	KGAB	
O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223026938	QEVSFWGQTICFEC-MGBGTMOVSA-N	632.827	3.492	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223082360	LNSXRADLYLYLRL-VWLOTQADSA-N	528.074	3.488	0	40	KGAB	
O=C(NCCCO)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223180949	ABFNMCZDMHJYKW-GDLZYMKVSA-N	581.710	3.338	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	223632956	NVRJJYZAKQIYKK-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223645289	HIFXCGDYUKFCJY-HSZRJFAPSA-N	519.664	3.192	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223955674	JIGKXTBHWVDCGO-QGZVFWFLSA-N	540.480	3.167	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224031317	ZDBKHEGHJTWIQF-QGZVFWFLSA-N	540.480	3.086	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224310524	LENMJIJGFSACTI-HXUWFJFHSA-N	549.665	3.333	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1OC	224821148	KNBRUUAYWHFUBN-UHFFFAOYSA-N	567.620	3.139	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224952659	DBEGWIUCDCWCPG-DEOSSOPVSA-N	503.665	3.083	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	224990353	PEKWRSBSWNEIHY-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225548204	RBNPWFSRIVRVLB-KRWDZBQOSA-N	513.035	3.034	0	40	KGAB	
O=C1NC[C@H]2O[C@H](CCOc3cc(-c4ccccc4)ccc3C(=O)N3CCN(Cc4ccccc4)C[C@@H]13)CC[C@@H]2O	253395742	CJYWBZJLOHITNV-YQOCYVMFSA-N	555.675	3.487	0	40	KGAB	
CC(=O)Nc1ccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)CC(C)(C)C)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1	253402793	OTFXSUPIEWSYMA-CLWAWUJFSA-N	633.790	3.339	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260860203	HRWJWWMRIZJPAW-QGZVFWFLSA-N	540.480	3.166	0	40	KGAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NCCCn3ccnc3)CC2=O)cc1)Nc1cccc(C(F)(F)F)c1	408580414	QNIUWSPPLRTXKE-SFHVURJKSA-N	529.519	3.479	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1	408686027	RQUDVVCIHHWMOH-PAIGMYNKSA-N	538.556	3.237	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409122303	XOYNAYUHNUXRBW-DYVLXPNXSA-N	581.650	3.299	0	40	KGAB	
C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(Cl)c1)c1ccccc1	409384106	BBOSGWHIYNJSAB-OAHLLOKOSA-N	524.020	3.044	0	40	KGAB	
CC(C)C[C@H]1C(=O)N(C)CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN3CCCC3=O)cc2)CC(=O)N1C	643574711	LFIHVFJLBFLTTH-SMXONETASA-N	752.913	3.065	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)C2(C)CCCCC2)NC1=O	643580354	DGIIWPMWTROKGA-MCEBTLFFSA-N	705.897	3.170	0	40	KGAB	
COc1ccc(OC)c(NC(=O)CN2CCC3(CC=CCCOc4ccccc4C(=O)NCCCNC3=O)CC2)c1	1615122400	DELCTTPICWTURQ-UHFFFAOYSA-N	564.683	3.390	0	40	KGAB	
COc1ccc(CCNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCCCCCCOc3ccccc3C(=O)N2)cc1	1615154602	GAZUNHNQXQXWOH-KYJUHHDHSA-N	630.742	3.045	0	40	KGAB	
O=C(O)CN(CCc1ccccc1)C(=O)[C@H]1[C@@H](O)[C@H](c2ccc(F)cc2)CN1C(=O)OCc1ccccc1	2037853963	AUYRFFWHKUJLLK-OIKPOIBNSA-N	520.557	3.447	0	40	KGAB	
CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1	2723540	RBVQVUVOBFOMRN-UHFFFAOYSA-N	504.565	3.435	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)sc2c1CCC2	3365675	AIQWLWZZXQEVAO-NPQIQWPPSA-N	556.062	3.127	0	40	KGAB	
CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)CC1	4109413	LTSXCTNULVFIEI-UHFFFAOYSA-N	500.621	3.288	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1OC	6074492	JMUIQFIZEWTCRP-PXDATVDWSA-N	554.623	3.160	0	40	KGAB	
COc1ccc(CCNC(=S)N(CCCN2CCOCC2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1OC	6240105	NPBOCJAHMAGCLY-UHFFFAOYSA-N	584.739	3.204	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)CC1	9553461	GJZNOYHEOZGVEZ-UHFFFAOYSA-N	524.437	3.254	0	40	KGAB	
COCCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	10366181	PJHMAAQFLJAGEA-UHFFFAOYSA-N	512.028	3.300	0	40	KGAB	
Cc1ccc2nc(NC(=O)CSc3nc(-c4ccc(F)cc4)nc4c3c(=O)n(C)c(=O)n4C)sc2c1	11758202	XORZWTPZAJHKKQ-UHFFFAOYSA-N	522.587	3.482	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(OC)c4OC)c(=O)n32)cc1	12294067	CQKLTZUKVLMVEH-YJADQXIJSA-N	508.596	3.213	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccccc1N1CCOCC1)n2CC	13098882	YZZIIJKSVCOALX-UHFFFAOYSA-N	513.664	3.495	0	40	KGAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2cccc(Br)c2)c(Cl)c1	20023234	VIUYKCWDOJQWIK-ZDUSSCGKSA-N	505.818	3.283	0	40	KGAB	
Cn1c(=O)n(C)c2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(Cl)c(Cl)c4)CC3)ccc21	26109034	AONWQOPMTKSKLO-UHFFFAOYSA-N	511.431	3.364	0	40	KGAB	
CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	59364574	OZVBMTJYIDMWIL-CLEXCFFESA-N	654.606	3.193	0	40	KGAB	
Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	59851816	JXZCVZDSDHXABA-UHFFFAOYSA-N	543.667	3.276	0	40	KGAB	
COc1cccc([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)c1	70707618	FHGXOSLYDKHPCO-AHNGBTAHSA-N	568.586	3.223	0	40	KGAB	biogenic
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	102778217	SSQBWGFBHMGGIB-SANMLTNESA-N	577.659	3.341	0	40	KGAB	
O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl	103086756	NVESWDHVPAREQR-UHFFFAOYSA-N	548.832	3.343	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	107594844	WMSUUMSYJCSKAM-RLFCKUQXSA-N	566.632	3.058	0	40	KGAB	
CCOC(=O)C1=c2s/c(=C\c3ccc(OC(C)C)c(OC)c3)c(=O)n2C(N)=C(C(=O)OC)[C@@H]1c1ccc(OC(C)C)c(OC)c1	150495934	ODTCEANCKSBLSB-MLGNGQMDSA-N	638.739	3.142	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	222854760	ATVTXBJERNKGEU-SANMLTNESA-N	553.681	3.246	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	222885204	JGQRKRXDNHDJFG-KRWDZBQOSA-N	505.612	3.126	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223701035	OBPFYHKBTHDILS-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224155019	GTXAIJWHVUIJDE-NRFANRHFSA-N	503.665	3.268	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1	224478841	JIQZEBNLMXKRNC-UHFFFAOYSA-N	556.512	3.422	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(CN4CCOCC4)cc3)cc2)cc1	224556956	DMFFBYZMDCSFBT-UHFFFAOYSA-N	509.628	3.283	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224606626	BBAAJQLQKFRKCG-XMMPIXPASA-N	503.665	3.349	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225234846	JGARIXGUKRVSSU-QFIPXVFZSA-N	510.056	3.448	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225727989	DIJPAXYJAYWWCP-QFIPXVFZSA-N	503.665	3.410	0	40	KGAB	
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)NCc2ccccc2)cc1	245230071	LALNUKIZDNBZFX-DIRYSKKESA-N	595.696	3.420	0	40	KGAB	
Cc1noc(C)c1CCC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCN(C)CC2)C1	257315509	VBSIZFGJJAWFOB-RDPSFJRHSA-N	503.043	3.338	0	40	KGAB	
COc1ccccc1[C@@H]1CN(C(=O)c2cccc(OCCN3CCOCC3)c2)C[C@]12CCCCC(=O)N2	257335536	YKPHQQOZSTYLND-ABYGYWHVSA-N	507.631	3.075	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260720063	GGMUZTMLAJLBQB-QGZVFWFLSA-N	529.581	3.422	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261038820	YJPQTJROLVGSNQ-UXHICEINSA-N	547.674	3.302	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	261047008	ZKWAYZTWTXXDAS-CYFREDJKSA-N	536.670	3.169	0	40	KGAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1ccc(Br)c(Cl)c1	408652702	GWFNVLRRXQLIME-LBPRGKRZSA-N	529.174	3.431	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1	408678967	LLLIIWIHILKAPP-UHFFFAOYSA-N	520.658	3.124	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	408829781	QBDMWHVJKDBFTH-RPTCSZHISA-N	558.612	3.424	0	40	KGAB	
O=C(NCc1ccccc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	408989716	LQTSFSFYNHUARW-OAQYLSRUSA-N	520.392	3.497	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3C)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409047803	NDSRJPNXVKLLFK-OFCKJYIJSA-N	550.633	3.057	0	40	KGAB	
CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1	409149517	ISSSCVMWNBTEMM-JCMHNJIXSA-N	525.583	3.140	0	40	KGAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCn2nc(C)nc2C)Cc2ccc(Cl)cc21	643589737	ZEMFZELZHDRSIB-UHFFFAOYSA-N	505.063	3.061	0	40	KGAB	
O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1ccc(F)cc1)CC2=O)N1CCOCC1	958317722	HPEYQBYTIBGMTF-DQEYMECFSA-N	521.633	3.490	0	40	KGAB	
COc1ccccc1-c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4ccc5ccccc5c4)CO[C@H]23)n1	5433963	ITFUJLJCHLLBAK-IHBRBHLJSA-N	518.595	3.231	0	40	KGAB	biogenic,in-vitro
Cc1c(NS(=O)(=O)c2cc(C(=O)NCc3cccnc3)ccc2Cl)c(=O)n(-c2ccccc2)n1C	6141956	WEAVHRJOCLWTPR-UHFFFAOYSA-N	511.991	3.264	0	40	KGAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	6822005	SDOLIWALJZKTTL-KNQAVFIVSA-N	525.606	3.209	0	40	KGAB	
COC(=O)C1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)c2)CC1	13148435	OPAWMXPGEAKRAJ-UHFFFAOYSA-N	510.996	3.492	0	40	KGAB	
C[C@@H](NC(=S)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)c1ccccc1	19940530	JPPNUQPTOIOTNY-LJQANCHMSA-N	508.644	3.069	0	40	KGAB	
C[C@@H](NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	22338477	PTZSQFGBMJEGRN-GFCCVEGCSA-N	512.959	3.406	0	40	KGAB	
O=C(CS(=O)(=O)c1ccc(F)cc1)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1	22997792	NMCFZDAFIBXGQY-UHFFFAOYSA-N	513.563	3.243	0	40	KGAB	
CCOc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(CC(=O)NC(C)C)cc3)c(=O)c3ccccc32)cc1	35377739	WEMAOWHOAPCVFA-UHFFFAOYSA-N	514.582	3.257	0	40	KGAB	
O=C(Cn1c(=O)n(CCCCC(=O)NC2CCCC2)c(=O)c2ccccc21)NCc1ccccc1Cl	45898846	MCDGDDDSNUKULZ-UHFFFAOYSA-N	511.022	3.362	0	40	KGAB	
CC1(C)O[C@@H]2[C@H](O[C@H]([C@@H](COC(=O)CNC(=O)OCc3ccccc3)OC(=O)CNC(=O)OCc3ccccc3)[C@H]2OC(=O)CNC(=O)OCc2ccccc2)O1	85889153	UWNHGNFQFGCESF-JGDFTXPCSA-N	793.779	3.009	0	40	KGAB	
COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	100335780	WNYMPBKHHIQXGF-MUAVYFROSA-N	587.633	3.305	0	40	KGAB	
CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cc(C)ccc21	100877185	UYGWWMDWQIIROO-BVKCHYSWSA-N	531.656	3.113	0	40	KGAB	
CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)ccc1Cl	103053970	QPEWBPJXRJUKMM-UHFFFAOYSA-N	534.015	3.338	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1	140102318	YDTZQFIDGVCNOB-UHFFFAOYSA-N	553.678	3.189	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222375599	ZYQQYKGPGWINRD-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222421054	XIAUFPATVIAWOZ-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@H](C)C(=O)NCC(C)C)cc1	222963051	KFIIHGJNJXPJMW-HXUWFJFHSA-N	515.676	3.258	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C(=O)NCc2ccc(C)cc2)c2ccccc2)cc1	223537826	METCKUOTYFACIH-HHHXNRCGSA-N	523.655	3.281	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224220808	PVVJZTWSQVQGEU-QHCPKHFHSA-N	531.675	3.256	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224418057	IBRQRCMEOSWBQN-SFHVURJKSA-N	512.415	3.081	0	40	KGAB	
COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409159541	NJFSVRRHNHNAJY-LRUGRNCASA-N	637.780	3.155	0	40	KGAB	
O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)c2cnc3ccccc3c2)CCO1)N1CCOCC1	585286380	OLBOTMDRSWXWCK-HHHXNRCGSA-N	509.990	3.427	0	40	KGAB	
O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)c2cnc3ccccc3c2)CCO1)N1CCOCC1	585286385	OLBOTMDRSWXWCK-MHZLTWQESA-N	509.990	3.427	0	40	KGAB	
O=S(=O)(O)CCC[n+]1c(/C=C/c2ccc3c(c2)OCCOCCOCCOCCO3)ccc2ccccc21	4015985	VVSOPSHCHWIDSO-RMKNXTFCSA-O	544.646	3.397	0	40	KGAB	
COc1cc([C@@H]2c3cc4c(cc3O[C@@H](NNS(=O)(=O)c3ccc(C)cc3)[C@@H]2C)OCO4)cc(OC)c1O	6004112	JFEUSPHZFSYOGP-BZBXLLDXSA-N	528.583	3.416	0	40	KGAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(O)cc2)cc1	6600976	JCSYKJWEUCOALN-QFIPXVFZSA-N	525.631	3.479	0	40	KGAB	
COc1cccc(NCc2nnc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)n2C2CCCCC2)c1	12545459	QWEOFIQNHMWKGF-IBGZPJMESA-N	507.682	3.142	0	40	KGAB	
CC(C)C[C@H](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	12660612	YNIFGNHTUBRHLX-SABDPVTBSA-N	507.580	3.267	0	40	KGAB	biogenic
CC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NC[C@@H]1CCCO1	12887826	MKYGYEGRROZEKQ-WRSRFLKKSA-N	500.599	3.074	0	40	KGAB	biogenic
Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1C	19826595	XQEZJRABILWPSA-QFQXNSOFSA-N	517.609	3.361	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	19972819	IQNZRJCSGWFICG-QHCPKHFHSA-N	527.551	3.400	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc(-c4ccccc4)cc3)CC2)cc1	27530763	QYBRVULKBOOGQR-RUZDIDTESA-N	509.628	3.058	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1	33026527	WXNOUQQBHVLGLW-XMMPIXPASA-N	513.591	3.438	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	59418414	XNJKGJOVSNXQGA-YMSBRDKKSA-N	508.596	3.214	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1	59852942	DKNVGPARZXOFJN-VWLOTQADSA-N	557.650	3.075	0	40	KGAB	
O=C(CN1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1)NCc1cccs1	97981550	UWFWHZVLDZSCRZ-UHFFFAOYSA-N	527.293	3.440	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(=O)(=O)c2ccc(C)cc2)c1	100083564	XABZJWSGGJYGLI-UHFFFAOYSA-N	587.720	3.049	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)c(OC)c1	100335865	GXTYGPSOCDSLQO-YKGWIAGDSA-N	587.633	3.243	0	40	KGAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1cc(OC)c(OC)c(OC)c1	102099302	SHOBWNSIGDHZFM-YADHBBJMSA-N	564.561	3.260	0	40	KGAB	
O=c1[nH]c(=O)n(CCC2=CCCCC2)c(O)c1C(c1ccccn1)c1c(O)n(CCC2=CCCCC2)c(=O)[nH]c1=O	103770644	IOGFQFZYRSFYEY-UHFFFAOYSA-N	561.639	3.154	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)c2ccccc2O1	222614857	KRDCEYNDDIUCTR-HSZRJFAPSA-N	516.616	3.187	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	223070609	JWVWZJQUOKOMBJ-IBGZPJMESA-N	503.665	3.356	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224011963	HNLCOKKKOVAOCN-QHCPKHFHSA-N	507.628	3.324	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224107934	UBXJZROPGKARPD-FQEVSTJZSA-N	510.454	3.159	0	40	KGAB	
Cc1ccccc1CN(c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1)S(C)(=O)=O	224215584	RWSHWHFNHWMJSK-UHFFFAOYSA-N	545.683	3.020	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	224307200	LLBGUDMIBFJMBG-UHFFFAOYSA-N	570.133	3.498	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225479581	JEYQPAIXSSCGMX-CQSZACIVSA-N	561.296	3.141	0	40	KGAB	
CC(=O)OC[C@]12CC[C@H](O[C@H]3O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)C[C@@H]1[C@@H](OC(C)=O)C[C@H]1[C@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O	257346995	LIQZNDIPPLWLRK-GGEOJKAQSA-N	762.846	3.253	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)c1	408592207	KPTNNLTWUXIFAU-UHFFFAOYSA-N	501.649	3.070	0	40	KGAB	
CC(C)c1ccccc1OCCNC(=O)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CCOc2ccccc2C(=O)N1	643578682	FUMCZYXWHBGRFG-NSOVKSMOSA-N	600.716	3.072	0	40	KGAB	
CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)CN2CCc3ccccc32)CCCCOC[C@@H](O)[C@H]1O	643586672	MXPSUCVHAFWJHB-NBWMWKMBSA-N	599.744	3.121	0	40	KGAB	
O=C(CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)NCCc1ccccc1	2037879240	HVVVNIZYCRWAFG-FRXPANAUSA-N	572.750	3.026	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	2059970	UUQPIUOHSCBRME-VLOXRPPESA-N	541.423	3.486	0	40	KGAB	
CCN(CC)CCCN(C[C@@H](O)COc1ccc(C(C)=O)cc1)C[C@@H](O)COc1ccc(C(C)=O)cc1	12697477	JJCFWNXLYIJSID-KAYWLYCHSA-N	514.663	3.305	0	40	KGAB	
Cc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1	19940577	AFPJVTPVSNVFTO-DEOSSOPVSA-N	501.591	3.469	0	40	KGAB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	35361193	OUUKRAIZMNAQPJ-XKCKMHGMSA-N	522.646	3.221	0	40	KGAB	biogenic
CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN(CCCN3CCOCC3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21	70692386	IJPQUAHZIRAAQB-FWUCURJTSA-N	546.668	3.329	0	40	KGAB	biogenic
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(OC(C)C)cc3)c(O)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	97961147	USEQJURBTPVLOL-GICZQSFYSA-N	616.616	3.067	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@H](c1cccs1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100378056	OAEUUWUJMJHHCR-NLFFAJNJSA-N	571.652	3.097	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1	103000407	JTHSWFZGSCTMDP-UHFFFAOYSA-N	559.666	3.088	0	40	KGAB	
Cc1ccc(NC(=O)COC(=O)[C@@H](CC(C)C)NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N(C)C	103018030	ZHNDSSKFOHKEBS-HXUWFJFHSA-N	593.646	3.139	0	40	KGAB	
COc1ccc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2CC(C)C)cc1OC	103125048	BQSWNMBPWDIILL-UHFFFAOYSA-N	575.713	3.370	0	40	KGAB	
CC(C)OCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222780424	JQXUGNBNFKSLMS-QFIPXVFZSA-N	596.146	3.088	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223397651	VLWLTEBHODCWSP-IBGZPJMESA-N	516.447	3.321	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223440954	CBAUVRUIBKACSN-NRFANRHFSA-N	517.623	3.473	0	40	KGAB	
CCOc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1	224215436	CFLRPGKLOIVRHT-UHFFFAOYSA-N	596.127	3.380	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225161896	WOLDZBYDTXJVCK-GOSISDBHSA-N	527.062	3.426	0	40	KGAB	
CCn1c(CCCC(=O)N2CCC3(CC2)COC[C@@](C)(O)[C@H](n2cnc4c(N)ncnc42)C3)nc2ccccc21	257298248	RKVVOHSNZOQXQA-SKCUWOTOSA-N	546.676	3.122	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260918460	GKUPMIROKNUONT-RTWAWAEBSA-N	503.665	3.226	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	260929889	HLOWSUTWKGAQSW-ROUUACIJSA-N	510.056	3.447	0	40	KGAB	
COc1ccc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)cc1C(=O)N1CCOCC1	408693270	MCXYAUGPERMOEW-UHFFFAOYSA-N	503.017	3.172	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408906411	JDJFSBBVDVEFOP-NLZIUFDSSA-N	538.622	3.310	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	409170218	TUXSNUMMWHTLLJ-SFDSGXKISA-N	639.730	3.182	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCOCCOCCOCC(=O)O	1775937451	DCRUHCTZKLQUKA-ZHAMFGDSSA-N	719.832	3.279	0	40	KGAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cn4nc(C(F)(F)F)c(Cl)c4C4CC4)[C@H]3SC2)s1	2786831	DBTGUDUHWMRTEM-YVEFUNNKSA-N	595.050	3.124	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)cc3)n2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccco2)cc1	6973514	FIARALYWWNFHMK-SQHAQQRYSA-N	560.611	3.016	0	40	KGAB	
COc1ccc(CN2CCOCCOCCN(Cc3ccc(OC)cc3)CCOCCOCC2)cc1	8385794	CBTLSJLFFWNXDL-UHFFFAOYSA-N	502.652	3.088	0	40	KGAB	
CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3)[C@@H]1CCS(=O)(=O)C1	9003908	XCIPZEQUTHWRRW-QGZVFWFLSA-N	517.698	3.123	0	40	KGAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(OCC)cc4s3)cc2)CC1	11852932	CIXUUKOHSLFTAR-UHFFFAOYSA-N	518.617	3.410	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1	19856695	MKDFGEXHMUUDRB-UHFFFAOYSA-N	508.449	3.429	0	40	KGAB	
COc1ccccc1N(C[C@H](O)CN(c1cccc(C)c1)S(C)(=O)=O)S(=O)(=O)c1ccccc1	26920530	TZILJQDYYTXECV-OAQYLSRUSA-N	504.630	3.026	0	40	KGAB	
COc1ccccc1CNC(=O)c1cnccc1C(=O)N[C@H](C(=O)NCc1ccccc1OC)C(C)C	32646463	HYCAJRVWUFMSRF-VWLOTQADSA-N	504.587	3.100	0	40	KGAB	
COc1ccccc1N1CCN([C@H](CNC(=O)c2cc(OC)c(OC)c(OC)c2)c2cccnc2)CC1	56896224	FUXHVGIUGFALGR-HSZRJFAPSA-N	506.603	3.409	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1	97980214	FWZCJPDUOOYTRT-BWAHOGKJSA-N	577.688	3.059	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	100281044	OGKMNEKSWDOLMM-NWKGEQBZSA-N	529.014	3.478	0	40	KGAB	
Cc1cc(C)cc(N2C(=O)NC(=O)[C@H](C(c3ccncc3)[C@H]3C(=O)NC(=O)N(c4cc(C)cc(C)c4)C3=O)C2=O)c1	100314771	DZTIBBALVUACPR-ZEQRLZLVSA-N	553.575	3.197	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)cc1	100335217	TUVAMYNCJXBTEB-IADCTJSHSA-N	557.607	3.281	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2ccc(OC)cc2OC)cc1	150646774	STGLMAJALOHVAS-UHFFFAOYSA-N	682.781	3.372	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222849698	MYSFTFOOYRRUBG-QGZVFWFLSA-N	527.062	3.424	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC)cc1	223017598	XELSBAXGJRYLTB-SANMLTNESA-N	507.656	3.304	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCc1nc(-c2cccc(Br)c2)no1)Cc1ccccc1Cl	223107846	OQPCVXPYZDFXFO-UHFFFAOYSA-N	513.801	3.231	0	40	KGAB	
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223184287	KRTLXJFIIYWXHE-YTTGMZPUSA-N	636.790	3.288	0	40	KGAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223465388	KOOOJLOFYOTPDZ-SANMLTNESA-N	523.655	3.486	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223476359	YUOFPUQVPIFWQT-VWLOTQADSA-N	541.645	3.377	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223819185	VUYGYIFOJVLLDF-IBGZPJMESA-N	521.083	3.429	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224897919	MEPMVNPNJCTKBZ-HSZRJFAPSA-N	525.618	3.319	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	225357997	XBGPCXBOGYHKAK-LEWJYISDSA-N	503.665	3.410	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2)cc1OC	226062802	XVOBNCDDSIWZNH-UHFFFAOYSA-N	601.747	3.038	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)CC2)cc1OC	226074426	NLSCWZANYSUSED-NDEPHWFRSA-N	579.675	3.215	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260790229	LUGASHJVUDYCBW-HXUWFJFHSA-N	531.675	3.336	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261040227	YLNAYGJFZBXQHK-PMACEKPBSA-N	519.664	3.110	0	40	KGAB	
COc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4OC)CC3=O)cc2)c1	408578341	KWFDYWRXPZTCDM-FQEVSTJZSA-N	503.555	3.391	0	40	KGAB	
CCOc1ccccc1N(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)S(=O)(=O)c1ccccc1	408624744	UEMSYUBPFOQWPI-UHFFFAOYSA-N	526.567	3.493	0	40	KGAB	
COc1cc(CN2CCOC[C@@](O)(COc3ccc(F)c(F)c3)C2)ccc1OCCn1cc(C)cn1	585282166	YKOQFKAVKCHZSH-AREMUKBSSA-N	503.546	3.200	0	40	KGAB	
COC1(OC)C[C@@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@@H](S(=O)(=O)c1ccccc1)[C@@H]2S(=O)(=O)c1ccccc1	1620121	MAUOGJCYMNQDCN-QYOOZWMWSA-N	555.674	3.091	0	40	KGAB	
CCOc1ccc(N2C(=O)NC(=O)[C@@](Cc3ccc(C)cc3)(CN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1	2126515	STOQBZCABIRZJT-GOFIJKOKSA-N	554.647	3.487	0	40	KGAB	
CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4cc(Br)ccc4OC)sc3nc2=O)cc1	2404411	MNSQOUSYEBKOOV-MOSHPQCFSA-N	514.401	3.210	0	40	KGAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4nc(C(F)(F)F)c(Cl)c4C4CC4)[C@H]3SC2)s1	2786833	DBTGUDUHWMRTEM-SJKOYZFVSA-N	595.050	3.124	0	40	KGAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)sc2c1CCN(C(C)=O)C2	3007253	IXTKEPZPTGWHGV-IYBDPMFKSA-N	533.672	3.358	0	40	KGAB	
CCOc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2cccc(F)c2)[C@@H](C)C(=O)NC2CCCC2)cc1	6601174	ZYQKFBNVAIUWIM-YJDVNGEMSA-N	517.623	3.392	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)N[C@](CC)(c2ccccc2)C1=O	12877266	QWCRVGDQYFCGQM-AREMUKBSSA-N	528.631	3.056	0	40	KGAB	
COc1ccccc1N(C[C@H](O)CN(c1ccc(Cl)cc1)S(C)(=O)=O)S(=O)(=O)c1ccccc1	26920513	VIGBUSIQTCKWHW-HXUWFJFHSA-N	525.048	3.371	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](N=[N+]=[N-])[C@@H](Oc3ccc4c(C)cc(=O)oc4c3)O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	94307161	GJZSUWLDWDOLCR-HWVJYMAESA-N	781.724	3.467	0	40	KGAB	in-vitro
COC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C/c2ccccc2)n1	97981248	GZFPTHNXPJSAJT-JXMROGBWSA-N	530.972	3.440	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC3CCCCC3)c3ccc(C)o3)n2)cc1OC	100277040	YIRVTUIRXBFBGJ-AJTFRIOCSA-N	566.659	3.457	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)c(OC)c1	100335654	TVFRNHSCXNXDOA-ONOMSOESSA-N	573.606	3.247	0	40	KGAB	
CN(C)S(=O)(=O)c1cccc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(OC(F)F)cc3)C2=O)c1	103021354	KRDQWGXOSUDTCO-LDADJPATSA-N	525.555	3.005	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	103048773	FFXNHJKYTUKVIA-UHFFFAOYSA-N	590.768	3.433	0	40	KGAB	
CO[C@H]1OC[C@H](O[C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O	150482734	UJCYJPBHCOSNDQ-MGCFCVAHSA-N	692.670	3.271	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c2ccccc2OC)cc1	215971425	GJFLQXLULMSWGJ-UHFFFAOYSA-N	597.675	3.437	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)C2)cc1	222585969	UVHWGVMWYNRBAE-LJQANCHMSA-N	515.661	3.180	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)c2ccccc2O1	222694716	AMPIFNLXBDHIHT-DEOSSOPVSA-N	510.568	3.450	0	40	KGAB	
C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222780100	WWOMEYQEVHWFDH-OAQYLSRUSA-N	630.119	3.202	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223804299	NTSGKRUDLNFKMN-FQEVSTJZSA-N	501.649	3.246	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccc(F)cc2)cc1OC	224373185	SWQSLGKHSVBPDA-UHFFFAOYSA-N	635.736	3.408	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224569449	LNTNHIDTHGWPAE-NRFANRHFSA-N	529.581	3.424	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225067563	LDYANLKRQCCWEP-OAQYLSRUSA-N	503.665	3.227	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225457498	GMXKMZFCYXEHGK-ZDUSSCGKSA-N	534.835	3.171	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225580491	INXALZZNCXRCHF-SANMLTNESA-N	553.681	3.164	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225604876	BCHCRFVVRBUVMV-CQSZACIVSA-N	512.415	3.080	0	40	KGAB	
O=C(Nc1nnc(S(=O)(=O)NCc2nc(-c3cccc(Br)c3)no2)s1)c1ccccc1	225819877	KAMXGXKOYVJGFT-UHFFFAOYSA-N	521.378	3.081	0	40	KGAB	
O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NCCN1CCOCC1	408627410	ZJSAHPQOHHGTAF-UHFFFAOYSA-N	505.946	3.003	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409030204	CMDOBVUJTRKLPJ-UIFFJVJYSA-N	703.564	3.063	0	40	KGAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccccc5)ccc41)CC[C@@H]3O)N(C1CCCC1)C2	514287471	FBCNPFNZGRZCQO-USJHEHEUSA-N	533.669	3.276	0	40	KGAB	
Cc1nn(C)cc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](Cc2ccccc2)NC(=O)C1	643559062	KEIKKUICMAEAAH-QFIPXVFZSA-N	538.048	3.154	0	40	KGAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CC(=O)N2CCC[C@@H]2C(=O)N1	643564867	KOUQRQXODXPYOD-RZDMPUFOSA-N	622.738	3.093	0	40	KGAB	
O=C(CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccc2nc(C(F)(F)F)[nH]c2c1	2037879609	HANGBDXSIFVHPR-NDEPHWFRSA-N	584.599	3.487	0	40	KGAB	
COc1ccc(-c2coc3cc(O[C@H](C)C(=O)O[C@H](C)C(=O)O)cc(O[C@@H](C)C(=O)O[C@@H](C)C(=O)O)c3c2=O)cc1	2060993755	MKZQAVAJLTZSEG-QXSJWSMHSA-N	572.519	3.036	0	40	KGAB	
COc1ccc(CCN(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1OC	922483	XNFWCJNCZAZARL-AREMUKBSSA-N	520.634	3.411	0	40	KGAB	
COc1cc([C@H]2NC(=S)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc(Br)c1O	11691797	DSIFNOXVZSIWPY-PMUMKWKESA-N	505.312	3.432	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1	12480174	ICAWUVRRZJUQEF-AJTFRIOCSA-N	517.586	3.488	0	40	KGAB	
CCCCCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1	12689183	GXSFYOLHGCDGKX-UHFFFAOYSA-N	523.590	3.386	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	13495096	DBPRZLDOCSALEU-OAQYLSRUSA-N	522.537	3.099	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1	20049991	AACPLOGWDBZQLP-UHFFFAOYSA-N	504.586	3.309	0	40	KGAB	
COc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5F)sc4n3)CC2)cc1OC	35447094	KGDSCCNOIVOWMH-UHFFFAOYSA-N	524.578	3.324	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1OC	59889071	ZLZPGWADWLNHJN-UHFFFAOYSA-N	537.591	3.048	0	40	KGAB	
CCn1cc(C(=O)N2CCc3ccccc3C2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1	67337279	NQTLHEGPXVMPJE-UHFFFAOYSA-N	514.051	3.266	0	40	KGAB	
CN(C)S(=O)(=O)c1cccc(C(=O)NC(=S)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2O)c1	97982338	DBHCOHPGKBQYNM-UHFFFAOYSA-N	569.086	3.224	0	40	KGAB	
CCOc1ccc(NC(=O)C[C@H]2C(=O)N(CCc3ccccc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1	98005912	OCVXEMJTCVBMOR-SANMLTNESA-N	565.740	3.042	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2snc(C(N)=O)c2N)cc1OC	100309523	DZMRZXTZTZABLT-XMMPIXPASA-N	581.651	3.013	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4cc(C)on4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NCc2ccccc2)cc1	100431672	YWYSKVPJMJYVBI-ZJVWJLPGSA-N	556.619	3.030	0	40	KGAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	102642851	PCUGUZYTNKHQGW-NPJIAGGLSA-N	561.660	3.332	0	40	KGAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1	103001313	ATQIKEOBTLIUHI-RUZDIDTESA-N	594.086	3.254	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222873146	PPYBWIZVORGFBD-QFIPXVFZSA-N	601.507	3.398	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](C)C(=O)NCc2ccccc2Cl)cc1	222933034	LAAMUTVILTZZCI-JOCHJYFZSA-N	616.136	3.482	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223704879	ROZMXIAADDFKEO-JOCHJYFZSA-N	531.675	3.336	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224241862	GFTTWBAVEPPFJC-HXUWFJFHSA-N	510.056	3.367	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(OCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1	224274015	RCUINCAPALXYLK-UHFFFAOYSA-N	582.125	3.372	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224302148	BNJKJONGSUHINR-FQEVSTJZSA-N	513.035	3.035	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1	224471708	RPYPSFPWJJLHSX-UHFFFAOYSA-N	579.473	3.120	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224681711	PICRMDSNUWLLIF-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225184034	QSCVUXMJQQJSPG-ZWKOTPCHSA-N	540.082	3.455	0	40	KGAB	
CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	245230250	OBCJDPSTAIYPLP-PVIBPIFHSA-N	524.570	3.027	0	40	KGAB	
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@H](O)[C@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@H]([C@H](O)[C@@]12OC(=O)c1ccccc1)C3(C)C	252516073	PXNPSIHXYBRHBK-MBLNWJGZSA-N	811.881	3.165	0	40	KGAB	
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@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	257132619	ZDZOTLJHXYCWBA-ZJGZJPEDSA-N	807.890	3.260	0	40	KGAB	
C[C@@]1(O)CC2(CCN(C(=O)CCCn3c(C(F)(F)F)nc4ccccc43)CC2)OC[C@H]1n1cnc2c(N)ncnc21	257269236	MPDRITOXJOXXIV-KBMIEXCESA-N	572.592	3.331	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC2CCCC2)cc1	260804983	QNBCDCZWVAAOFZ-HXUWFJFHSA-N	501.649	3.100	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	260878473	BRLJCFICAMYCPD-UNMCSNQZSA-N	503.665	3.226	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260923734	UKDSMSUEWVBICG-GOSISDBHSA-N	540.082	3.313	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1ccccc1	408751749	BDKVVTHEQBGBOJ-CVGPFBNFSA-N	500.532	3.366	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)CC1	409026730	WIKRBWYMYUZBLK-UHFFFAOYSA-N	504.605	3.009	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409154138	MVKOQQLUBTUKKY-AFOHCANTSA-N	657.745	3.206	0	40	KGAB	
Cc1cc(I)cc(C)c1NC(=O)COC(=O)c1cccc(N2C(=O)C=CC2=O)c1	409223572	HACLXILLKVYGKD-UHFFFAOYSA-N	504.280	3.133	0	40	KGAB	
COc1ccc(NC(=O)[C@H](OC(=O)c2cccc(OC)c2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)cc1	409375904	QPKDHFLVLZTOSD-DHIUTWEWSA-N	523.494	3.187	0	40	KGAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(I)c1OC	409403183	ZDJOUGHPWKJTLO-ZSOIEALJSA-N	526.283	3.171	0	40	KGAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)c(F)c3)C2)ccc1OCCn1cccn1	585287819	SMWRVIFGQWZFNR-DQEYMECFSA-N	505.974	3.140	0	40	KGAB	
CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)Cn2cccnc2=O)Cc2cc(Cl)ccc21	643554045	JLEMZFGVAALEKB-UHFFFAOYSA-N	508.022	3.184	0	40	KGAB	
OC[C@@H](O)[C@H]1OCCCCCCOc2cccc(c2)N(Cc2ccc(Cl)c(Cl)c2)C[C@@H](O)[C@H]1O	2037972654	RKXLVUFRPVCVHY-ZGFBMJKBSA-N	514.446	3.413	0	40	KGAB	
COc1cccc(CN(CCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)c1	934185	DVOZNYKBAIDRFI-UHFFFAOYSA-N	523.615	3.430	0	40	KGAB	
NS(=O)(=O)c1ccc(CCNC(=O)CCCCCn2c(S)nc3ccc(Br)cc3c2=O)cc1	2973900	SUMKOABHQLFZSE-UHFFFAOYSA-N	553.504	3.014	0	40	KGAB	
COc1ccc(CCNC(=S)N(CCCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1OC	6198454	RSMZIOMSTIFNCS-UHFFFAOYSA-N	540.686	3.187	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc5c(c4)n(C)c(=O)n5C)c(=O)n32)cc1	8399347	HDKIKAKAJLOIQH-CSJROMOCSA-N	565.655	3.073	0	40	KGAB	
Cc1cc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CCC(=O)NC4CCCCC4)C(=O)N23)n[nH]1	9529522	OHTNYCVNGUTPNB-IBGZPJMESA-N	507.620	3.278	0	40	KGAB	
COc1ccccc1CN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1	12485732	DRZQGJCFZSKHJE-BKMJKUGQSA-N	505.571	3.083	0	40	KGAB	
CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1OCC	12538177	LJHUYBMRSDTOOR-UHFFFAOYSA-N	532.663	3.045	0	40	KGAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1	19856940	VYWUMCLENLFLJE-UHFFFAOYSA-N	503.602	3.453	0	40	KGAB	
CCCC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N1CCC[C@@H]1C(=O)O	21992220	QWVQEWHMKWHNNV-PCCBWWKXSA-N	527.584	3.240	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(Br)cc1	60060759	WHKVNAQKROJFRT-UHFFFAOYSA-N	539.433	3.050	0	40	KGAB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)Nc1cc(S(=O)(=O)N3CCCCC3)ccc1Cl)C2=O	72138342	KSMBZZBMFJTRQJ-WGDIFIGCSA-N	583.107	3.133	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N=3)ccc1OC(C)=O	97946347	DYOPAGSQZKDGEP-VZIOXZNFSA-N	526.998	3.386	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	100354851	POIKITFCBWYXNF-PMERELPUSA-N	579.661	3.402	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(Br)cc1	101388249	QGFXAJJQMKVABO-ZNQKWNQWSA-N	527.396	3.290	0	40	KGAB	
O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C[C@H](O)COc2ccc(Br)cc2)CC1	102731046	KJUULNDIEKQEHM-NRFANRHFSA-N	538.442	3.256	0	40	KGAB	
COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)cc1S(=O)(=O)N1CCOCC1	103027194	UGKYXIOYOIIZED-UHFFFAOYSA-N	535.578	3.077	0	40	KGAB	
Cn1nnnc1SCC(=O)Nc1ccc2nc(SCC(=O)NCCOc3ccc(Cl)cc3)sc2c1	103774017	YQBRQFUJQZNNRG-UHFFFAOYSA-N	550.091	3.491	0	40	KGAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1	104047704	AMJUXNOMENMCFE-UHFFFAOYSA-N	550.641	3.474	0	40	KGAB	
C[C@H]1O[C@@H](O[C@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@H](c6ccc(=O)oc6)CC[C@@]45O)[C@@]3(C)CC2)[C@@H](O)[C@@H](O)[C@@H]1O	118915484	MYEJFUXQJGHEQK-JSNPENHASA-N	530.658	3.014	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)Oc3ccccc32)cc1	216358901	YRGAQGIFQRPOED-RUZDIDTESA-N	579.660	3.489	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c2ccccc2O1	222708569	BITNMOZLCYRNGO-RUZDIDTESA-N	522.579	3.174	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	222834608	BOWIUHXXBMDWGP-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222929975	ZUKQOFVKZDULCF-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223137230	DHEMYCIGDSWSET-OAQYLSRUSA-N	509.072	3.123	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223422769	OMLVGHJAPVXZCP-RUZDIDTESA-N	569.680	3.461	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223579497	FHLFPKKMBALBKO-QFIPXVFZSA-N	519.664	3.194	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223946618	BZNQUIKCZWEQNU-SFHVURJKSA-N	524.481	3.467	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223966835	NQGPIGSUYYQSIX-AHRSYUTCSA-N	504.425	3.034	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224235410	FYXPBPWHXWMIOF-GOSISDBHSA-N	527.062	3.281	0	40	KGAB	
O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224283121	ZQHFAEPRTZDIQV-UHFFFAOYSA-N	561.657	3.001	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224952929	ZFBRQWMGRDVOLX-VWLOTQADSA-N	517.692	3.473	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225180949	XYAIBWAQIFKNOT-DEOSSOPVSA-N	501.649	3.297	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225250757	IRKHEDZXOMVWBD-GOSISDBHSA-N	582.517	3.320	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)CC2)c(C)c1	226076569	OVJKKQYCSJMLIC-UHFFFAOYSA-N	507.678	3.210	0	40	KGAB	
CC(=O)N[C@@H]1[C@H](Sc2nnc(COc3ccccc3C)n2C2CCCC2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	248022691	MTORMZIRSIPPMN-IDQMCBRQSA-N	618.709	3.029	0	40	KGAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	408626908	YFJAOEQWSUHJJD-UHFFFAOYSA-N	541.626	3.304	0	40	KGAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)cc1	408652177	FPJYTWFKCRIWBX-GOSISDBHSA-N	560.401	3.081	0	40	KGAB	
COC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OC	409010461	KOPAAYWTXPGZOG-KGENOOAVSA-N	651.479	3.237	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@H]1c1cccc(OC)c1	409152889	BZHDINGRXYEQQK-MFISQUFLSA-N	605.713	3.207	0	40	KGAB	
O=C(O)COc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1I	409215828	BMWHRIOQSWSDCZ-VIZOYTHASA-N	665.153	3.030	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c(Br)cc1OCC(=O)OC	409388836	WNFAHTVEEUZAJQ-ZDLGFXPLSA-N	541.420	3.448	0	40	KGAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2F)CCC(=O)N(Cc2ccccc2)CC(=O)N(C)CC(=O)N1	643571526	DMIJUCKEAIFHQU-NYDCQLBNSA-N	687.813	3.474	0	40	KGAB	
Cc1c(NC(=O)COC(=O)C[C@H]2c3ccccc3CCN2S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	3226727	SNPQDNCRCSQHAD-SANMLTNESA-N	574.659	3.345	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2)C1=O	12620876	AVPZJJYVZWIDRS-DEOSSOPVSA-N	519.023	3.229	0	40	KGAB	
O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	12702578	FSSLRGBKMDKVCE-NOZRDPDXSA-N	524.572	3.426	0	40	KGAB	
NC(=O)N[C@@H](CC(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCC2)c1cccc(Oc2ccccc2)c1	13129718	GMZUNSNDQJOPRJ-IBGZPJMESA-N	522.583	3.409	0	40	KGAB	
CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)nc1C	14129591	MBJYAGUVTPNYAW-BXKMTCNYSA-N	517.629	3.159	0	40	KGAB	
Cc1cc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2cc1C	19940804	KPMIFPZLHXYITB-AREMUKBSSA-N	523.597	3.320	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)cc2c1	20080025	CYLDPZHMXJPYPN-HOFKKMOUSA-N	529.645	3.231	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1	22246421	ZHNVNBMKXOOZQR-LJQANCHMSA-N	514.431	3.184	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)CSCC(=O)Nc2cccc(C)c2)c1	38140792	ZRXFXNXZXIPTPP-UHFFFAOYSA-N	547.747	3.088	0	40	KGAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1	41077588	LGAZQCIRKPSCMY-UHFFFAOYSA-N	509.657	3.250	0	40	KGAB	
COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)c1	57327764	VPNKCAIZYSKYKW-UHFFFAOYSA-N	508.394	3.208	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COn2nnc3ccc(S(=O)(=O)N4CCCCC4)cc32)sc(C(=O)Nc2ccccc2)c1C	103052371	BFZUUMXOVYHCJV-UHFFFAOYSA-N	626.717	3.472	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222687731	BSHVPCWGYHPDNC-FQEVSTJZSA-N	503.665	3.492	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223152044	AIBAJGALCOVWLK-IGYGKHONSA-N	639.746	3.161	0	40	KGAB	
COC(=O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1	223208512	XTDRMFDFYQPLCQ-RPBOFIJWSA-N	505.644	3.354	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223921993	JZVYXLKZJQXBQN-AHRSYUTCSA-N	504.425	3.034	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	224035077	QXZNMGCAFJFXOK-IBGZPJMESA-N	503.665	3.312	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224224656	ROJFWZIZYWLHSS-SFHVURJKSA-N	510.056	3.304	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(Cc2ccc(F)cc2)CC1	224402992	FDZIIXWQWXEJIT-UHFFFAOYSA-N	503.640	3.408	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224725290	XELIXTGTTRSZPE-QFIPXVFZSA-N	552.093	3.457	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225020492	CZYHYJCZOZLRRW-QGZVFWFLSA-N	526.055	3.067	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	225200234	JFPLDYWPXORPKU-LJQANCHMSA-N	513.591	3.193	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225250798	IRKHEDZXOMVWBD-SFHVURJKSA-N	582.517	3.320	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260876907	BQHLXWSBFZSGED-NHCUHLMSSA-N	503.665	3.492	0	40	KGAB	
Cc1cc(NS(=O)(=O)c2ccc(N[N+](=O)c3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)cc2)no1	377845685	PCUOFJAWNVNTTJ-UHFFFAOYSA-N	519.541	3.319	0	40	KGAB	in-vitro
COCCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2C)cc2cc(Br)ccc21	408576306	GKLRXTYRHNHZMI-UHFFFAOYSA-N	507.772	3.451	0	40	KGAB	
COCCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3C)cc2)C1	408576353	GPCHKIALXRCOIN-KRWDZBQOSA-N	518.408	3.281	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	408884470	YCOUNTKLAPAKDH-JAORQVBISA-N	527.986	3.180	0	40	KGAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)OC)c4ccccc34)N(CC(=O)OC)C2=S)cc1	409125337	DXDGADDZVOAUMT-XKZIYDEJSA-N	507.568	3.361	0	40	KGAB	
CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)cn(CC(=O)NCc3cccs3)c12	409133828	ULTSSRKKMLQFBK-XKZIYDEJSA-N	552.678	3.477	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C3/C(=O)N(CC)c4ccccc43)c2=O)=N1	409145318	NQIVGKWGPYRDFY-UVDRRRQGSA-N	531.634	3.324	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@H]1c1cccc(OC)c1	409160041	PGRXSPPZTPCTFU-RBPAETEQSA-N	639.730	3.182	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409161587	WDFWESKVGCTSQE-FABFSAKGSA-N	648.782	3.131	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@@H]1c1ccccc1OC	409172503	JOWIHSFKBSTOFM-UBXANZILSA-N	500.523	3.408	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4F)CC3)cc2c1	6133985	NRWXEXOXWSGLAL-RLWLMLJZSA-N	533.608	3.143	0	40	KGAB	
Cc1ccc(-c2nnc(Nc3ccc(C(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1	9334500	ZXQDDCYJCANYSS-UHFFFAOYSA-N	503.584	3.469	0	40	KGAB	
COc1ccc(NC(=O)[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C(C)C)c(OC)c1	9424576	SIICPLPRFILUHN-DEOSSOPVSA-N	517.648	3.192	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H](c2ccc(C)o2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1	12467415	AJIRPWPBZFXFEW-JOCHJYFZSA-N	519.583	3.439	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(C)o2)cc1	12472911	ASFFZIAVXHQWCJ-QFIPXVFZSA-N	519.583	3.439	0	40	KGAB	
Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2cccn2C)c1	12480399	SVAZGQYYBYTARH-LXFBAYGMSA-N	514.630	3.186	0	40	KGAB	
C[C@H](NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	22341563	CNHOZXWUEVVNJS-LBPRGKRZSA-N	512.959	3.406	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2)cc1	59838109	QRTHEJHNKQTOMS-UHFFFAOYSA-N	571.721	3.377	0	40	KGAB	
Cc1ccc([C@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)o1	100284014	MTMZTKRJPOPCOP-JOCHJYFZSA-N	533.566	3.159	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1OC	100309054	JUOPCYANAVWCPS-QFIPXVFZSA-N	541.630	3.267	0	40	KGAB	
O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C[C@H](O)COc2ccccc2Br)CC1	100926651	PAPVHKRHCGTAHN-FQEVSTJZSA-N	538.442	3.256	0	40	KGAB	
CC(=O)N[C@@H]1[C@H](Sc2nnc(COc3ccccc3C)n2C2CCCC2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	101575303	MTORMZIRSIPPMN-ZZMHRXRUSA-N	618.709	3.029	0	40	KGAB	
C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCN(S(=O)(=O)c5cccc(F)c5)CC4)c23)C1	103006365	MJPPTPQNPNMTOT-GOSISDBHSA-N	545.706	3.298	0	40	KGAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	103786869	AZGDRVQBLPSBHO-MZANGIHLSA-N	580.659	3.148	0	40	KGAB	
C[C@@H](C(=O)NCc1ccco1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222784037	AGHIZJYXLPSXMX-IBGZPJMESA-N	518.035	3.428	0	40	KGAB	
C[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	222894045	MPEOLKJXZZFSNL-AWEZNQCLSA-N	504.411	3.057	0	40	KGAB	
O=C(NCc1ccncc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223007685	INRIBFIANUVARZ-YTTGMZPUSA-N	628.751	3.438	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223051199	GTOMQRIBDKSRIG-QGZVFWFLSA-N	540.480	3.167	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223062522	ZAFZCKGODCNXAW-FQEVSTJZSA-N	519.664	3.112	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223122628	IXFRVAAELQMFFD-HXUWFJFHSA-N	501.649	3.297	0	40	KGAB	
Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)s2)cc1	223190538	URKXOMNMDDIXEM-UHFFFAOYSA-N	521.646	3.074	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(Cc2ccccc2F)CC1	224402913	HMDNGHJDVSNQGP-UHFFFAOYSA-N	503.640	3.408	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224559271	GDSSPYQHFCFCCR-XMMPIXPASA-N	541.670	3.486	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	224789722	DQCQZAVRNDZTHR-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	260864318	ADUDRBDNRLUWBC-RTWAWAEBSA-N	503.665	3.226	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(N4CCOCC4)cc3)Oc3ccc(C)cc32)cc1	260892656	CDRVOIUWWOVEMH-AREMUKBSSA-N	523.611	3.435	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)c(Cl)c3)cc2)CC1	408561626	UGUDCDUKUCSVQK-UHFFFAOYSA-N	510.996	3.330	0	40	KGAB	
O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCCCn1ccnc1	408622283	PMKZEKMRLFBMMZ-UHFFFAOYSA-N	505.438	3.086	0	40	KGAB	
CC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)cc1	408650857	CEEOQGFENSASKB-QHCPKHFHSA-N	513.550	3.083	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCC(N(C)C)CC4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408987378	OJGDTYAHHNSILM-ZYSRDMNZSA-N	594.734	3.329	0	40	KGAB	
Cc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1C	409026915	GCKKOWUFXXJIPW-XMMPIXPASA-N	513.641	3.006	0	40	KGAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)ccc3OC(C)=O)c2=O)=N1	409042212	WTBITDPHOMRNLO-WVWKGNOCSA-N	541.423	3.486	0	40	KGAB	
O=S1(=O)C[C@@H](N(c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)S(=O)(=O)c2ccc(Br)cc2)[C@@H](O)C1	575420501	CGLPQKILSVNXCB-YADHBBJMSA-N	680.418	3.366	0	40	KGAB	
COc1ccc([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	635667	SKYJLSMOTXDXNR-IGSWSUAKSA-N	538.622	3.221	0	40	KGAB	
COc1ccc(NC(=O)Cn2nnc(-c3ccc(Cn4nnc(-c5ccc(Cl)cc5)n4)cc3)n2)cc1	1351698	XBUDAPBOKLBDIV-UHFFFAOYSA-N	501.938	3.343	0	40	KGAB	
CC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)/C=C/C(=O)OCC(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)C1	12311841	PFUCFTQFWULNLR-MFAPDBIZSA-N	502.652	3.483	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)cc2)cc1	13137421	GFHYCOKESQHMSP-UHFFFAOYSA-N	517.629	3.088	0	40	KGAB	
CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1	13495553	YAXVOHRPCQFPCF-JTHBVZDNSA-N	502.575	3.424	0	40	KGAB	
Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1	59852057	SKPQKJFKMXWHHE-UHFFFAOYSA-N	557.694	3.082	0	40	KGAB	
CCOC(=O)c1ccc(COC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1	98046228	ZLTHPBCLMWWTOG-LJQANCHMSA-N	542.393	3.313	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	103904254	LKULPNNPMVAOHU-HVRVZBDQSA-N	533.425	3.351	0	40	KGAB	
COc1ccccc1CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222780585	LMYMCPQJIADQEW-QFIPXVFZSA-N	616.136	3.482	0	40	KGAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)c(Cl)c1	222835201	HNPIHNURLRZSRT-UHFFFAOYSA-N	574.055	3.494	0	40	KGAB	
CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223368431	KJBWCFLSQQZMEL-MHZLTWQESA-N	572.083	3.256	0	40	KGAB	
O=C(NCCN1CCOCC1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223467005	WIEVBXWOTXGULE-YTTGMZPUSA-N	622.763	3.418	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225671750	LLEJAGLFHDLCLE-KRWDZBQOSA-N	540.480	3.166	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc(C(=O)OC)c1	408584605	RWUWTXVANHCFMC-QFIPXVFZSA-N	530.986	3.442	0	40	KGAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)n2C)cc1	409161224	ZNSRQAJEHVTPAW-UHFFFAOYSA-N	518.437	3.484	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(C)cc2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409369564	CYROSMNADSZXGH-XZOQPEGZSA-N	507.495	3.487	0	40	KGAB	
CCOC(=O)COc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC	409399232	GRZIDUNGJLYRSJ-SXGWCWSVSA-N	506.895	3.153	0	40	KGAB	
COc1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)cc1OC	931273	PMFDSXBERXCGIA-UHFFFAOYSA-N	517.633	3.015	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	1374901	NGTNRPPYKSLLQG-HSZRJFAPSA-N	532.601	3.311	0	40	KGAB	
Cc1cc2cc([C@H](c3nnnn3Cc3ccco3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2cc1C	1381887	LMCXLNQMUZLULI-MUUNZHRXSA-N	553.623	3.409	0	40	KGAB	
Cc1c(Cl)cccc1-n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc3c(c2c1=O)CCCC3	3233135	GDUMWGIFVWHNPT-UHFFFAOYSA-N	558.085	3.242	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)sc(C)c1C	3373896	ZDAKZDMHZADMCE-LQYUOIDQSA-N	544.051	3.255	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(OC)c2)cc1	7059575	MPYMVQRXEZPMHO-JOCHJYFZSA-N	523.615	3.288	0	40	KGAB	
Cc1c(NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c(=O)n(-c2ccccc2)n1C	12949397	AUBIIPSJWKYQFT-UGKGYDQZSA-N	508.575	3.306	0	40	KGAB	
CC[C@@H](C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1OC)[C@H]1CCS(=O)(=O)C1	16044437	IQJAOPZETUAGDY-MSOLQXFVSA-N	515.657	3.301	0	40	KGAB	
COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(=O)(=O)c1ccc(C)cc1	16309938	XXGGWBATPRTJJE-UHFFFAOYSA-N	523.611	3.310	0	40	KGAB	
CC1=C[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2C[C@@H]1n1nc(O)n(Cc2ccccc2)c1=O	16607211	XIYJHAGDCOPHAY-ZCNNSNEGSA-N	509.360	3.258	0	40	KGAB	
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4F)CC3)cc2c1	19826157	ZGWQGDRPOGTCQP-CJFMBICVSA-N	503.582	3.053	0	40	KGAB	
COc1cc(OCC(=O)N2CCN(c3ncnc4cc5c(cc34)OCCO5)CC2)c(Cl)cc1Cl	28558763	REJZURKVJPUHJF-UHFFFAOYSA-N	505.358	3.444	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1	59837705	NQJYJMFDKAEPBF-UHFFFAOYSA-N	554.065	3.237	0	40	KGAB	
O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)N1CCN(C(=O)c2ccco2)CC1	97993293	FIFJDXLTIZMBGX-UHFFFAOYSA-N	544.999	3.256	0	40	KGAB	
CCOc1ccc(CCn2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)CCc2ccccc2)(C(F)(F)F)C(=O)N3)cc1OCC	100121552	ZFSPMXPLYSBJKK-MHZLTWQESA-N	574.556	3.035	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)o2)cc1	100277583	XFKYPMLQDIBFBK-PWUYWRBVSA-N	604.664	3.333	0	40	KGAB	
O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1cccc(Br)c1	101295138	QPBXJFCOGNCRFC-ZUVQJFRASA-N	536.357	3.462	0	40	KGAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2	101338614	ZGLIELMHMJYRDT-QXQHHZKDSA-N	538.535	3.199	0	40	KGAB	
COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cc(C(=O)OCC(=O)NC(N)=O)ccc2Cl)cc1	103058212	SGFGTHODLGQZKO-UHFFFAOYSA-N	531.974	3.096	0	40	KGAB	
CC(C)Cn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)nc2ccccc2c1=O	103082803	ZWNWAIPBHSJDRA-UHFFFAOYSA-N	551.090	3.458	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108447916	ZGPPEGRHOWYKKX-QHCPKHFHSA-N	610.708	3.354	0	40	KGAB	biogenic
COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1S(=O)(=O)N1CCOCC1	215945213	LLUXVMIHGBCNMZ-UHFFFAOYSA-N	606.550	3.203	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222523363	SAEZEPYTFYZOAN-NRFANRHFSA-N	540.082	3.455	0	40	KGAB	
C[C@H](C(=O)NCc1ccccn1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222890387	SUSHPDOHZDUZAZ-HXUWFJFHSA-N	538.645	3.328	0	40	KGAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccc(OC)c(S(=O)(=O)N5CCOCC5)c4)cc32)cc1	222919027	OVPRUZMMTQUUSZ-UHFFFAOYSA-N	551.621	3.180	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223263435	QMAKMQMEDLCICE-VWLOTQADSA-N	533.650	3.306	0	40	KGAB	
CCc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1	223412105	PYOIQPPWHTWVOS-DEOSSOPVSA-N	503.665	3.357	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223440930	WOYWNEJOCPPXMM-LJQANCHMSA-N	516.447	3.321	0	40	KGAB	
O=C(NCCCO)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223464516	IYOGHACVEPRDOK-LJAQVGFWSA-N	567.683	3.468	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223959958	RKZYVNQJIJLZQH-GOSISDBHSA-N	539.496	3.005	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224176702	AJAYYNMDSQBFNC-HSZRJFAPSA-N	531.675	3.256	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(Cc2c(Cl)cccc2Cl)CC1	224478765	KCNYDIHRZSHLOB-UHFFFAOYSA-N	556.512	3.422	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCCC2)cc1	224747178	DKBZCEQUTAKEHM-QFIPXVFZSA-N	514.692	3.474	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225144068	HSVSESSTKYGZPJ-JOCHJYFZSA-N	519.664	3.112	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225632293	SZWPZKVNUJQODS-HSZRJFAPSA-N	558.056	3.221	0	40	KGAB	
COc1ccc(N(CC(=O)NCc2c(OC)cccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	226012118	CRZBNTFSIZDWHE-UHFFFAOYSA-N	530.599	3.241	0	40	KGAB	
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc2O1	226073986	WROGDIRULGQSML-MHZLTWQESA-N	551.640	3.380	0	40	KGAB	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)[C@@H]21	257198647	FIRPFRNATGRWRG-FHFCDEBKSA-N	568.630	3.406	0	40	KGAB	
Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CC(=O)O)Cc1ccc2c(c1)CC(C)(C)O2	257324912	WQSQFNKVRPRABA-UHFFFAOYSA-N	539.633	3.283	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408925574	SAJFZERXCATLHT-FCKOQQNDSA-N	538.622	3.223	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)S(C)(=O)=O)cc1	408926813	RDBKKYLWQXPPRP-UHFFFAOYSA-N	533.628	3.218	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409016939	MDHQBPAHQBCNOB-QTUJNPFGSA-N	617.474	3.041	0	40	KGAB	
CC(=O)Nc1ccc(NC[C@@H](O)COc2ccc(OC[C@H](O)CNc3ccc(NC(C)=O)cc3)cc2)cc1	6073799	HJPKSWSLWQPCFQ-CLJLJLNGSA-N	522.602	3.307	0	40	KGAB	
O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1cnc2ccccc2c1)Nc1ccc2c(c1)OCO2	6475215	NHFYAJYEFSTKOV-KDXMTYKHSA-N	550.637	3.133	0	40	KGAB	
CCOc1ccc(N2C[C@@H](C(=O)NCCN3C(=O)S/C(=C\c4ccc(OC)c(OC)c4)C3=O)CC2=O)cc1	8773151	NDHSJFXRLLFLGU-PVFDWLMNSA-N	539.610	3.308	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)[C@H](CC)c3nnnn3C(C)(C)C)cc2c1	13494620	ISRKMSYNYDJYQF-XMMPIXPASA-N	511.671	3.344	0	40	KGAB	
COCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12	16025833	ABHBZGBIYXUPCY-UNCTUWKVSA-N	522.605	3.128	0	40	KGAB	biogenic
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cc(C)ccc4C)CC3)cc2c1	20080062	LSMKRYRLLMRJAD-WNCULLNHSA-N	529.645	3.231	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)CC1	26113005	YJNZOUKVXLCELQ-SANMLTNESA-N	507.612	3.141	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1OC	59984154	XANWOLCYNOSHKF-GOSISDBHSA-N	532.640	3.180	0	40	KGAB	
COc1ccc(CNC(=O)CNC(=O)C2CCN(C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CC2)cc1	70691599	UPYALEYGPYLSDB-MHZLTWQESA-N	591.709	3.284	0	40	KGAB	biogenic
Cc1ccc(NC(=O)CN2CCN(c3ncc(S(=O)(=O)c4ccc(C(C)C)cc4)c(N)n3)CC2)cc1	71771705	CWSAQMOTOGWZBD-UHFFFAOYSA-N	508.648	3.084	0	40	KGAB	
Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)CC2	71788048	WVNWVMLZWUTJPA-GOSISDBHSA-N	540.683	3.276	0	40	KGAB	
COc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335087	FPPPNCUGGAERBV-CCLHPLFOSA-N	563.611	3.115	0	40	KGAB	
CCCn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1	102931009	XCZQPZDTGSSALQ-OCOZRVBESA-N	514.629	3.211	0	40	KGAB	
CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)Cc2ccc(-c3ccccc3)cc2)CC1	103014069	HVXOCDCPCQMKNF-UHFFFAOYSA-N	534.682	3.308	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)sc(C(=O)NC)c1C	103112709	ATADHZMRVMMKBH-UHFFFAOYSA-N	586.088	3.216	0	40	KGAB	
CCn1cc(C(=O)NCc2ccncc2)c(=O)c2cc(F)c(N3CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)CC3)cc21	103562624	GSPJSDYYRHALQQ-UHFFFAOYSA-N	603.651	3.474	0	40	KGAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	104844426	BTUKPVJEUJJZPY-MOLUGRFGSA-N	520.545	3.122	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3O)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105496917	REMGFJVUZRHHLH-OFHGOEMBSA-N	589.464	3.292	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1)c1ccc2c(c1)OCCO2	112256916	AFIRTPZDKTYZML-UHFFFAOYSA-N	591.664	3.071	0	40	KGAB	
CO[C@H]1OC[C@@H](O[C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O	150482729	UJCYJPBHCOSNDQ-FIQNJGSHSA-N	692.670	3.271	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222467005	UBKSKOKOUMRRMG-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222919086	IOGJSMJCOCANDR-QGZVFWFLSA-N	524.039	3.168	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223195470	AKCJXXRKADBKCE-HSZRJFAPSA-N	503.665	3.492	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223358793	HMUCMGVKZPTMQY-HXUWFJFHSA-N	533.453	3.299	0	40	KGAB	
C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13	257370817	BTPYUWOBZFGKAI-WSWHXBLWSA-N	620.824	3.121	0	40	KGAB	biogenic,in-vitro
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	260909144	FODUZRPQZIONMT-SFTDATJTSA-N	503.665	3.410	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	261021234	WCYZPEVCGJPTHO-RDPSFJRHSA-N	520.671	3.469	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1	408694112	BSCIMQKNPZFTTB-UHFFFAOYSA-N	526.080	3.305	0	40	KGAB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc5c(c4)n(C)c(=O)n5C)c(=O)n32)c1	408856966	IUAZLFKUVRUUKS-QTTRZTASSA-N	565.655	3.073	0	40	KGAB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)cc1	408959912	AEJVMMGENSGEHB-UCQKPKSFSA-N	534.594	3.184	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409106565	OAAXBEWEIALOHI-ZBXXMNEPSA-N	540.041	3.220	0	40	KGAB	
O=C(O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O	409143785	IZOYNCAJHMPTCX-UDWIEESQSA-N	576.425	3.424	0	40	KGAB	
CCOc1ccc(NC(=O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)cc1	409377504	HOGXQPXJFVVGMU-VSGBNLITSA-N	653.593	3.427	0	40	KGAB	
O=C1C[C@@H](C(=O)NC2CCCCC2)NC(=O)c2ccccc2OCCCCCCNC(=O)[C@H](Cc2ccc(O)cc2)N1	1615161310	UMEZQYNTEXGSNX-SVBPBHIXSA-N	578.710	3.126	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1	2049514	PTTZTCUDOYALKP-FQCPBGGASA-N	570.623	3.408	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cnc2ccccc2c1	6177355	RXOFUOJYCNTHAP-NXKYPPMSSA-N	550.637	3.131	0	40	KGAB	
CCN(CC)CCCNC(=S)N(CCCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	6193051	RABHJDFKBZLALF-UHFFFAOYSA-N	503.713	3.397	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)OCCO3	6446499	XMCCJCGVUYMHJJ-UHFFFAOYSA-N	520.563	3.462	0	40	KGAB	
CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3)[C@H]1CCS(=O)(=O)C1	9003909	XCIPZEQUTHWRRW-KRWDZBQOSA-N	517.698	3.123	0	40	KGAB	
COC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)cc1	9519820	ZTCFVYZKDFFIHR-UHFFFAOYSA-N	511.600	3.243	0	40	KGAB	
Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(NC(=O)NS(=O)(=O)c3ccc(C)cc3)c2)cc1	16310200	VHTZAKLQOVKTEQ-UHFFFAOYSA-N	502.574	3.324	0	40	KGAB	
COc1cc(C(=O)NCCC[C@H](C)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	16576280	MBUSSDHKINBJLK-INIZCTEOSA-N	504.580	3.314	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1	20108367	HUPCNIIFVOAXQT-UHFFFAOYSA-N	517.629	3.459	0	40	KGAB	
CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)c(=O)[nH]c1=O	23078461	YAJFJFWXSDNNMY-UHFFFAOYSA-N	517.586	3.436	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)c1	24764734	MZTKXSQTKTYBDI-XMMPIXPASA-N	513.591	3.438	0	40	KGAB	
O=C(COC(=O)c1cc(Cl)ccc1Cl)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	32797434	FDJXMWTTYONZDP-UHFFFAOYSA-N	507.779	3.463	0	40	KGAB	
O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1ccc(F)c(Cl)c1)Nc1ccc2c(c1)OCO2	100294502	LVYVCOKCTIZJOK-QNGWXLTQSA-N	552.024	3.377	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(Br)c(N5CCOCC5)o4)c(=O)n32)cc1	100958289	QCOWSLNJCDFPQS-YJADQXIJSA-N	602.507	3.388	0	40	KGAB	
COc1ccc(S(=O)(=O)NCCC(=O)NCCC(C)C)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1	102415848	MPSZMEKRHCNACT-UHFFFAOYSA-N	532.084	3.004	0	40	KGAB	
O=C1NC(=O)[C@]2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4[C@@H]32)C(=O)N1Cc1ccccc1Cl	102775123	XVPAMUMQXVETCO-RNWIMVQKSA-N	539.979	3.273	0	40	KGAB	
O=C(COC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccc(Cl)cc1Cl	103066088	JSIIUXLFNIVYDW-UHFFFAOYSA-N	545.441	3.463	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCCO)c(=O)cc1[C@@H](NC(C)=O)CC2	108450173	WXFBUMSJIWSPFG-QHCPKHFHSA-N	555.672	3.334	0	40	KGAB	biogenic
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)N(c3ccc(Oc4ccccc4)cc3)S(C)(=O)=O)CC2)cc1	113633428	KDLKBPVDVUWZPE-JOCHJYFZSA-N	557.694	3.475	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	222404191	DWFUXKNTZRFWID-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	222790072	HKZTUEWLMMVVDI-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
CCCNS(=O)(=O)c1cc(C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)ccc1OC	222922241	ZAKQALVHCBXDPQ-XMMPIXPASA-N	523.611	3.108	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222930321	NONHVGPUWIFPPS-QHCPKHFHSA-N	531.675	3.336	0	40	KGAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223149223	WFIZTQFORVEEHT-GDLZYMKVSA-N	597.709	3.392	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223966674	GBYIMAVMMQXSSV-SFHVURJKSA-N	524.481	3.322	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccccc1C(=O)NCc1cccnc1	224292434	LOKJCGVVHBAAMX-UHFFFAOYSA-N	522.627	3.376	0	40	KGAB	
Cc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1	224807493	RJHUCTOWJJWQKB-VWLOTQADSA-N	533.650	3.304	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225427882	WBKPQVVOOMJIQC-GOSISDBHSA-N	561.607	3.341	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225467979	BJGLPUZCPUFQJQ-OAHLLOKOSA-N	546.434	3.437	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225610031	OFRPYXCTNGGAFB-DEOSSOPVSA-N	572.083	3.263	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	225999633	MUQJFRLPQYRADI-VWLOTQADSA-N	508.596	3.196	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)CC2)cc1C	226080593	RTFLMBGJOCWANT-UHFFFAOYSA-N	515.661	3.098	0	40	KGAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc(OC)cc1)N1N=Cc3ccccc3[C@@H]21	247806842	AANUQHGLJCTRSU-FQUZAXHOSA-N	509.518	3.243	0	40	KGAB	
COc1cc([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)ccc1O	248251486	JASCCSNAPRXDQW-HNUUYZPBSA-N	544.651	3.123	0	40	KGAB	
CN1CCN(C(=O)CC2(COc3ccc(F)cc3)CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)CC1	257257453	KPPLZPHYEXFUGV-UHFFFAOYSA-N	524.058	3.493	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260904393	BOHONYAEPYLTKL-GOSISDBHSA-N	554.507	3.413	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)cc2)cc1	260947469	VVGASDIMFWQISU-QGZVFWFLSA-N	502.614	3.415	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1	408593754	OCPLZXDFKRVJBR-UHFFFAOYSA-N	504.605	3.455	0	40	KGAB	
Cc1c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3)C2)ccc(Br)c1Cl	408663710	BFCNERKUYWBVRH-CQSZACIVSA-N	508.756	3.086	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC	408700596	IMFMKWRKARFDKN-UHFFFAOYSA-N	506.577	3.316	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	408838561	XZDRPGPHZNZZNZ-XQJRBFNUSA-N	557.422	3.268	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408856359	GFDVPYDAFJDYTD-NLZIUFDSSA-N	632.533	3.398	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409170357	VNDJFGUZXXVHAS-YIECNSLDSA-N	679.593	3.383	0	40	KGAB	
Cc1ccc2nc(CNC(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)[nH]c2c1	618017725	OPTIKQVKBCIYQL-UHFFFAOYSA-N	503.647	3.491	0	40	KGAB	
COC(=O)[C@](O)(c1c(-c2ccccc2)c([C@@](O)(C(=O)OC)C(F)(F)F)n2ccccc12)C(F)(F)F	3200358	DQZKNKPXKJGXIU-WOJBJXKFSA-N	505.367	3.452	0	40	KGAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N	6074498	AXVFJYYGGZUSEX-LJQANCHMSA-N	501.559	3.401	0	40	KGAB	
COc1cc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc5ccccc45)cnc32)cc(OC)c1OC	9016523	QWFNSUDQVKLPQH-UHFFFAOYSA-N	513.554	3.250	0	40	KGAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccc4Cl)o3)cc2)CC1	11726326	RPVSMVPKKQZUIN-UHFFFAOYSA-N	519.967	3.105	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(C)o2)c(OC)c1	12715113	TTYRAUZTFZKQPY-OAQYLSRUSA-N	529.619	3.293	0	40	KGAB	
CCOC(=O)C1CCN(Cn2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)n(CC)c2=S)CC1	13138049	MKJRTEWNUVYDQP-UHFFFAOYSA-N	507.682	3.118	0	40	KGAB	
COc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1	20109243	FLGVDPLDOGWACY-UHFFFAOYSA-N	510.591	3.310	0	40	KGAB	
COC(=O)[C@]1(CCSC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21	20150823	NUGKYDROHPXWAX-RNLGNXJRSA-N	526.611	3.021	0	40	KGAB	
COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1	34857700	JVOWFBLFMAAMIX-QGZVFWFLSA-N	509.510	3.037	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	97963346	WTKGNDCNZXYTQQ-AREMUKBSSA-N	570.693	3.271	0	40	KGAB	
COc1ccc(OC)c(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)N2CCCc3ccccc32)c1	97985191	VZYBYSXYTTXVRO-UHFFFAOYSA-N	692.820	3.307	0	40	KGAB	
COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cc(OC)ccc4OC)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1	100973300	QKHAKCBSXYIUTO-KEVKATSASA-N	511.534	3.474	0	40	KGAB	
CCc1ccc(NC(=O)COC(=O)CN2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(CC)cc4)cc3C2=O)cc1	101089753	XUPWUQYMYGPUCD-UHFFFAOYSA-N	571.586	3.385	0	40	KGAB	
Cc1ccc(C)c(C(=O)COC(=O)[C@H](CCCCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	101154362	UXLKJXVIKDYIOP-BNOYLPTQSA-N	584.669	3.182	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1	102921123	VCZFPHIMGNMDEZ-UHFFFAOYSA-N	539.658	3.460	0	40	KGAB	
COCCNC1=C(C(=O)NC2CCCCC2)C(=N)[C@@H](C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)S1	102927151	MRENASWWNXDANX-FQEVSTJZSA-N	534.704	3.384	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1	106379597	JATBABQMOVRZJM-UHFFFAOYSA-N	580.084	3.204	0	40	KGAB	
CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1	205316522	WYFCZWSWFGJODV-MIANJLSGSA-N	659.078	3.209	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	222873710	GEBQCFDJWDRASO-DEOSSOPVSA-N	503.665	3.356	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222926509	YCARLFAPXVUADS-DEOSSOPVSA-N	501.649	3.030	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223000878	ODAOHFMCZXSZJB-GOSISDBHSA-N	524.481	3.385	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223344611	UFAIVVKGLBCHNG-LJQANCHMSA-N	546.473	3.330	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223479475	STNKBIZNWKTLFG-DEOSSOPVSA-N	555.628	3.097	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223975914	ONYWGQVYELUBMC-DEOSSOPVSA-N	536.670	3.171	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	224283161	KLJDGNSQGXAKCR-FQEVSTJZSA-N	510.056	3.448	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224347010	XNJCVYBNTRGUOY-OAQYLSRUSA-N	518.035	3.351	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	224549159	YRSAIWGNDIAAIW-VWLOTQADSA-N	511.644	3.412	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224752200	IEEXYNMHPAICTC-JOCHJYFZSA-N	537.654	3.189	0	40	KGAB	
COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)cc1	225208777	KGGLMCHXMRNKSA-DNQXCXABSA-N	502.604	3.165	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	225222542	GZHYFFKUHSVKLN-OALUTQOASA-N	507.628	3.322	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225272805	FCJGIEJLJCAVIM-NRFANRHFSA-N	521.611	3.044	0	40	KGAB	
CCOc1ccccc1N(Cc1ccc(C(=O)Nc2nnc(SCC(=O)OC)s2)cc1)S(C)(=O)=O	225405389	WMHWTXRWLSUVDY-UHFFFAOYSA-N	536.657	3.420	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225585127	JCWGZWGMTYDWMV-RUZDIDTESA-N	511.619	3.286	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225717701	AKLIEXHTVCMNGW-HSZRJFAPSA-N	531.675	3.336	0	40	KGAB	
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCN(C(=O)C4CCC(F)(F)CC4)C3)n2)[nH]n1	257272373	NCEFKXQPGJXUQC-GOSISDBHSA-N	502.614	3.220	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1	260731450	FFQMWFXEUXXFJH-FIPFOOKPSA-N	563.676	3.249	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1	408553264	PMUYJFMIDGXBGB-UHFFFAOYSA-N	530.411	3.459	0	40	KGAB	
Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1	408656743	OEKIXGWHDOSFGY-CQSZACIVSA-N	508.756	3.086	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409041171	ZKWDDJLECUDQFM-YXDQGSNCSA-N	538.622	3.308	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OCC)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409042018	WYUQHDSNFIJCJV-WWFXOLRUSA-N	610.685	3.156	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409151515	HKFRTGDQKJPAAM-DVUZPASPSA-N	598.681	3.104	0	40	KGAB	
Cc1cc2cc([C@@H](c3nnnn3Cc3ccco3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2cc1C	1381884	LMCXLNQMUZLULI-NDEPHWFRSA-N	553.623	3.409	0	40	KGAB	
O=C(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	4552175	HYIROYSRWYWYBO-KEHCTXMOSA-N	580.553	3.325	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)N(Cc1ccccc1)Cc1ccco1	6239192	PRHVNDUBCLMYMF-SANMLTNESA-N	528.569	3.317	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)NCCc3ccc(OC)c(OC)c3)o2)cc1	6512012	JUWSVBJYGUAQHL-UHFFFAOYSA-N	534.660	3.235	0	40	KGAB	
O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	12549293	IHGLGLPNOBYEKO-VWLOTQADSA-N	511.575	3.283	0	40	KGAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)CC1	16050325	KGJYPGCPZBHOAG-UHFFFAOYSA-N	525.579	3.212	0	40	KGAB	
COc1cc2cc(CN(CCc3ccccc3C)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2cc1OC	17414129	OWYUIYBTCWWNQY-UHFFFAOYSA-N	538.714	3.495	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)cc1	32859562	XOAVYJXIHDTMSG-SANMLTNESA-N	508.600	3.276	0	40	KGAB	
Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)C2=O)cc1	34863248	WFWBIYNKULVCOR-LZJCXSABSA-N	512.632	3.067	0	40	KGAB	
CCOC(=O)c1c(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CC[C@H](C)C2	35529782	BOEMOXCLQWFBLN-HOTGVXAUSA-N	525.718	3.445	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(C)C)C(=O)O	70699457	MCXFLSYAJJLCEY-AQCPXGKOSA-N	530.625	3.394	0	40	KGAB	biogenic
CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)co2)s1	97990827	MUZGZAVQOILNBH-UHFFFAOYSA-N	552.656	3.382	0	40	KGAB	
O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1	102915146	FXYLQSPAWULBEV-UHFFFAOYSA-N	532.607	3.259	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222544451	FGEITTUZOIPLSX-OAQYLSRUSA-N	527.062	3.424	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223439896	NTJRDUUHGHIXSH-HXUWFJFHSA-N	519.664	3.194	0	40	KGAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCCc1ccccc1)c1ccccc1)S(C)(=O)=O	223469001	MBYZSABERHWGSX-AREMUKBSSA-N	511.619	3.146	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223951612	NFTVUIUYCDWAGH-OAHLLOKOSA-N	544.457	3.432	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224004427	NGAPJWMLJBKOQW-KRWDZBQOSA-N	511.591	3.073	0	40	KGAB	
CCOc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1)S(C)(=O)=O	224260137	TVPYWSHGULQCQB-UHFFFAOYSA-N	575.709	3.111	0	40	KGAB	
CC[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224580660	WOCMGKFUXVNPKQ-JOCHJYFZSA-N	510.056	3.042	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224622217	IQZWOYVQUQBRSF-HSZRJFAPSA-N	515.676	3.370	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224876006	QQYCAFMGHDFAAQ-IBGZPJMESA-N	507.628	3.324	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224965496	KTVZCDFURPLNBN-MRXNPFEDSA-N	558.484	3.474	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225561233	QYTGEOMHIXTQRK-SFHVURJKSA-N	510.056	3.447	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)ccc1OC	408956191	ZCCGYPAIGXQYJY-JUTHHCEFSA-N	529.014	3.478	0	40	KGAB	
CCOC(=O)CN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OC)c(I)c2)C1=O	409042472	NCKADGROZXUBDS-WUXMJOGZSA-N	631.182	3.047	0	40	KGAB	
COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCc1cccc(C(=O)O)c1	409192305	WIQIINSXTHDMKM-OVCLIPMQSA-N	508.268	3.100	0	40	KGAB	
O=C(Nc1ccc(Br)cc1F)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	409337087	WPOBWAYWEMBLBJ-JOCHJYFZSA-N	582.473	3.291	0	40	KGAB	
CCOc1ccc(N2C(=O)NC(=O)[C@](Cc3ccc(OC)cc3)(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1	2087550	LKQXDSSDFXZCGS-MODXFSQWSA-N	570.646	3.187	0	40	KGAB	biogenic
COc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2OC)c1	3632555	QQUIYJSIPXSISP-UHFFFAOYSA-N	510.601	3.402	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	6225957	AXQXSQYHXVMJSB-WYWXSHKMSA-N	589.464	3.292	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(Br)c3)c(=O)n2[C@@H]1c1cccs1	6488110	DMUGQLZLSMSQHM-GANRHZMWSA-N	505.415	3.328	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	8438746	UGKSRLBHVIPHLE-MGSPXPDISA-N	508.596	3.214	0	40	KGAB	
Cc1ccc2[nH]c(SCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)nc2c1	12542712	RLRVIVSEAQEUIX-UHFFFAOYSA-N	515.661	3.223	0	40	KGAB	
Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)cc12	19940904	PSFUAPCAKFHRSN-ATIYNZHBSA-N	517.609	3.361	0	40	KGAB	
O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCC1)c1ccc(F)c(Cl)c1)Nc1ccc(F)cc1	19941200	PVWZVYRHNSJWJB-UMSFTDKQSA-N	511.978	3.397	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2cc(C)ccc2C)CC1	19973152	JRLIZDHRYZEZLO-AREMUKBSSA-N	501.635	3.306	0	40	KGAB	
CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1	20060889	XAOMBRMLGNMWLH-SFHVURJKSA-N	509.650	3.053	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)cc1C	22247232	NQUIFWALNYMOOZ-XMMPIXPASA-N	511.619	3.381	0	40	KGAB	
CCCOC(=O)OCO[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C	44699774	FSHYLBFEGOTZGO-SRKBNZRHSA-N	519.448	3.037	0	40	KGAB	in-vitro
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1	150371488	SRSYPSMVQQTDGT-UHFFFAOYSA-N	630.668	3.373	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	222831117	JMMOOBQNZIQDKY-HXUWFJFHSA-N	525.627	3.062	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	223050422	WWZSHEDIPVRHFL-OAHLLOKOSA-N	530.872	3.422	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223190803	RUDCWRGHZPRPSM-NRFANRHFSA-N	538.066	3.211	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223850077	WDMHXENHNARNCH-HNNXBMFYSA-N	546.473	3.330	0	40	KGAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224088187	HLEYGIIBTSLOSJ-NRFANRHFSA-N	503.665	3.227	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	224990314	PEKWRSBSWNEIHY-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225614002	FTTJQSNUZZEARM-ZDXQCDESSA-N	508.018	3.367	0	40	KGAB	
CCN(Cc1nc(-c2cccs2)no1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225614921	LASMHBIRRLWMPR-UHFFFAOYSA-N	506.606	3.164	0	40	KGAB	
Cc1c(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c(=O)n(-c2ccccc2)n1C	225852161	DTRPCWGPKFBJKJ-UHFFFAOYSA-N	504.981	3.042	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	226077940	OFBNOYXBKMNLHO-UHFFFAOYSA-N	585.748	3.072	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(OC)c1	260987122	PEWWTCGPAZJQID-QGZVFWFLSA-N	540.082	3.455	0	40	KGAB	
O=C(NCCS(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)Cc1cccc(c1)CNCCOCCO2	643584180	HUFAGGSDEQYSCP-UHFFFAOYSA-N	512.603	3.119	0	40	KGAB	
O=C1N[C@@H]2CCN(C(=O)CCCn3cnc4ccccc4c3=O)C[C@@H]2CC=CCC2(CCOCC2)C(=O)N[C@H]1Cc1ccccc1	2037879623	HTJLRMDRZDFOEJ-DLTIGGJNSA-N	625.770	3.384	0	40	KGAB	
COc1cc2c(=O)c(-c3ccc(O[C@H](C)C(=O)O[C@H](C)C(=O)O)cc3)coc2cc1O[C@@H](C)C(=O)O[C@H](C)C(=O)O	2060997143	DPXGGKCMTKILHF-FPCVCCKLSA-N	572.519	3.036	0	40	KGAB	
CN1C(=O)N(C)[C@]2(c3ccccc3)N=c3s/c(=C\c4ccc(Br)cc4)c(=O)n3N[C@]12c1ccccc1	1060140	HEZFZRZDWSGYCE-COIWSGPDSA-N	560.477	3.381	0	40	KGAB	
COc1ccc(-c2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)n2-c2ccccc2C(C)C)cc1	3356049	JRNPPBFJAKQJDE-UHFFFAOYSA-N	520.615	3.021	0	40	KGAB	
COCCNC(=O)C[C@@H]1c2nc(NC(=O)C3CCCCC3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222305	KNLIMEFOYXLTKA-BTMGPYGNSA-N	507.697	3.230	0	40	KGAB	biogenic,in-vitro
COc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4OC)CC3)c(=O)[nH]c2c1	6176849	GWRMVGKPENGMLI-NDEPHWFRSA-N	537.624	3.492	0	40	KGAB	
COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccncc1	6281369	DUMBWFDZEHUWPN-HSZRJFAPSA-N	503.563	3.334	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)Cc2ccccc2)c1	34914855	JUUPGUOCCRKIKC-UHFFFAOYSA-N	523.655	3.239	0	40	KGAB	
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	35145370	IVJGBERAZUMDJM-DQEYMECFSA-N	518.566	3.315	0	40	KGAB	in-vitro
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(O)c(OC)c4)c(=O)n32)cc1	35264266	UTOGAZKCWMYJFI-XPCGLTFESA-N	508.596	3.300	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(C(C)=O)c4)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)cc1	100432139	YMCJCXKAVNPDDZ-ABLFPMHWSA-N	545.636	3.174	0	40	KGAB	
CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2ccccc21	100873319	IDZCJQXHQWIEHN-WVSWMXMHSA-N	503.646	3.278	0	40	KGAB	
COc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)s3)c(N)n2)c1	102304419	FRPGIBKFFRRVBS-UHFFFAOYSA-N	515.436	3.455	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@@H]1c1ccc(C)cc1	105511977	OXYQEDLBIMEKMB-JVCXIRSZSA-N	534.375	3.304	0	40	KGAB	
CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(=O)O)c(OC)c3)C2=O)cc1OC	109649788	QQFPIQSETMSAOW-LZYBPNLTSA-N	577.384	3.381	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)ccc1OC	222924925	XDQOQOAGKANSPH-AREMUKBSSA-N	551.665	3.492	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223100445	NQKLQBAHQGHICP-AREMUKBSSA-N	523.655	3.237	0	40	KGAB	
CC[C@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223208956	MLNDSLYEGCUQQF-LLVKDONJSA-N	513.450	3.293	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223214293	OLMBWJVTIAVQKY-NXCFDTQHSA-N	501.627	3.412	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223741353	NCZHKTSUQIOFST-OAHLLOKOSA-N	530.872	3.422	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224654119	ANJRFLTZZWTORD-MRXNPFEDSA-N	528.444	3.296	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225086674	VMTYABOMZWUIHC-NRFANRHFSA-N	571.481	3.391	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225509589	KMHCWYWDABQODL-SIKLNZKXSA-N	517.648	3.212	0	40	KGAB	
CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1	260858283	MVVRHKWUCNYGDZ-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCCO2	260968327	MBXWZKUJIHNTPN-HXUWFJFHSA-N	531.675	3.254	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408907654	OKZARMDMSPJUJR-QYAMMSNYSA-N	708.527	3.282	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	408981002	HCSZENCHLVFOEA-ZSOQTWPFSA-N	617.474	3.041	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccccc1	409023668	BDBIIBSVYFWARY-UHFFFAOYSA-N	537.638	3.354	0	40	KGAB	
CCOC(=O)[C@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	409398549	BZNSEBXHIHVKIO-PFSWGADMSA-N	506.895	3.152	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccc5c(c4)OCO5)c(OC)c3)C2=O)o1	409398706	BZZBBKWSXRFRRK-NVMNQCDNSA-N	506.467	3.475	0	40	KGAB	
COCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)COCC(=O)O)Cc2ccccc21	643572264	DNIVWYUEAZJTIX-UHFFFAOYSA-N	532.037	3.045	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)o1	886146	UUJLRDJCUZZKCY-VWLOTQADSA-N	532.557	3.439	0	40	KGAB	
CCOC(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]2(C(=O)NC(=O)N(Cc3ccccc3)C2=O)[C@H]2c3ccccc3C=NN12	1272349	ZOEQKGZZYIVJKO-PXFJVXAFSA-N	552.587	3.380	0	40	KGAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	6408853	KYGZDKXZJLZIQV-VWLOTQADSA-N	527.560	3.151	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H](c2ccc(O)cc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1	6973614	AXWPQZNXDGOKOG-HSZRJFAPSA-N	549.584	3.382	0	40	KGAB	
CCOc1ccc(N2C[C@H](C(=O)NCCN3C(=O)S/C(=C\c4ccc(OC)cc4)C3=O)CC2=O)cc1	8694052	CLEVUAJSJBMNRD-QWQBBLJPSA-N	509.584	3.300	0	40	KGAB	
COc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2cc1OC	20084161	UTHAKPVVPKYMAR-DEOSSOPVSA-N	521.597	3.338	0	40	KGAB	
O[C@H](COc1ccc(OC[C@@H](O)CN2CCN(C3CCCCC3)CC2)cc1)CN1CCN(C2CCCCC2)CC1	22465627	ZQTPIXUPMYTRFD-KYJUHHDHSA-N	558.808	3.067	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)CC1	26113011	YJNZOUKVXLCELQ-AREMUKBSSA-N	507.612	3.141	0	40	KGAB	
Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	59852092	WIRZDSLHIQSFBV-UHFFFAOYSA-N	594.111	3.165	0	40	KGAB	
CC[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12	100164685	GDCCEAZLXYOVIS-JLZOGSKTSA-N	520.589	3.005	0	40	KGAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)Nc1ccc(Br)cc1F	103057084	XWEHFELDYIEGPD-UHFFFAOYSA-N	584.464	3.395	0	40	KGAB	
CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OC	205728397	YTTUIORVHGNUSH-OVCLIPMQSA-N	516.366	3.388	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222463752	FCVDVVGXTUGBMF-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222688698	GNJJOJDCEOWCPO-FQEVSTJZSA-N	503.665	3.410	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	222786833	KVOQPRIVUCTCAU-HXUWFJFHSA-N	525.627	3.062	0	40	KGAB	
CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)S(C)(=O)=O	223115336	JGWYAJKRBGQRMB-VWLOTQADSA-N	528.074	3.488	0	40	KGAB	
CCOc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1	223498245	RSALDGNKHYUCCV-DEOSSOPVSA-N	503.665	3.227	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224926103	NGVAEJRDZWRPPF-JOCHJYFZSA-N	519.664	3.049	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224993087	XKMAVSADZOKGOQ-QFIPXVFZSA-N	514.692	3.208	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225568340	QQNXCHHQVKVLQS-KRWDZBQOSA-N	513.035	3.034	0	40	KGAB	
Cc1ccc(CN(CC(=O)NCCSc2nc(C)n[nH]2)S(=O)(=O)c2ccc(Br)cc2)cc1	226033799	CELKWOJUUMPBFP-UHFFFAOYSA-N	538.493	3.283	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260932005	XCNNGSHZRWHENV-OAQYLSRUSA-N	503.665	3.268	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	261017757	VQKBMBUBMXHAHY-MOPGFXCFSA-N	535.638	3.085	0	40	KGAB	
CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OCC	408550891	KNVVUXPPPMJIJO-GZTJUZNOSA-N	541.420	3.448	0	40	KGAB	
CC(=O)c1cccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1	408684174	OGXVFFQINVDTKK-SALAOISXSA-N	508.530	3.263	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)cc2)c1	408703962	XCPALHQYQCXPPH-UHFFFAOYSA-N	596.083	3.431	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408764748	ACFGWKGZGWXEFE-YVLHRROSSA-N	589.464	3.292	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c2=O)=N1	409116622	JSQGDFPOHKXHNE-LAGVDGIJSA-N	552.008	3.283	0	40	KGAB	
Cc1ccc(C(=O)COC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1C	409175186	WZLTYTLQBXQRQT-LJQANCHMSA-N	526.394	3.436	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1	409331318	AMMIXTBYKSREKM-VFHYMGCCSA-N	525.586	3.337	0	40	KGAB	
COC(=O)C[C@@H](c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O)c1cc2ccccc2n(CC(C)C)c1=O	604418663	YWZNGQJOSUWUMA-OAQYLSRUSA-N	504.587	3.494	0	40	KGAB	
COc1ccc(OCCN(C)CC(=O)N2CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(=O)c3ccccc3F)C[C@H]2CC(C)C)cc1	643586693	QRGIBPGHAYNWQZ-NWDHONGASA-N	661.812	3.078	0	40	KGAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)ccc3[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1	6136598	BXQAJUNMLDFXPT-MUUNZHRXSA-N	537.624	3.492	0	40	KGAB	
COc1cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)cc(OC)c1OC	8897535	UOXIXORDOPKOER-UHFFFAOYSA-N	507.012	3.161	0	40	KGAB	
CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CN1c2ccc(S(N)(=O)=O)cc2C[C@H]1C	12533944	JRBNZCGYIMVTNV-OAHLLOKOSA-N	504.012	3.226	0	40	KGAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)CC1	16347170	XSQHDNNDISDJJW-UHFFFAOYSA-N	500.846	3.380	0	40	KGAB	
COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(C)C)N[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	20762935	KHTZZYKUGADTOA-ZRIOWSNCSA-N	506.562	3.385	0	40	KGAB	biogenic
COCCCNC(=O)CCNC(=O)c1nc(SCc2ccccc2Cl)ncc1Br	46086652	DIDUCJBMVOULKA-UHFFFAOYSA-N	501.834	3.457	0	40	KGAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2C2CCCC2)CC1	57595029	UNZUDYJCQPNASS-QHCPKHFHSA-N	510.595	3.011	0	40	KGAB	
COc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N(Cc3cccnc3)C[C@@H]3CCCO3)c(=O)[nH]c2cc1OC	57608901	YZNTYZDZMUOORT-CPJSRVTESA-N	533.633	3.452	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccc(F)cc2)cc1	60028835	CSRCGXISVGWPNZ-UHFFFAOYSA-N	571.612	3.259	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2Cl)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)c1N	100275674	NIDCGYGKBKWUMA-DYESRHJHSA-N	546.024	3.296	0	40	KGAB	
COc1cc2c(cc1OC)[C@@H](C1C(=O)CC(C)CC1=O)N(C(=O)CSC(=S)N1CCCC1)CC2	100690339	QJTFUUUGDVJYSA-LPHLNYGNSA-N	504.674	3.428	0	40	KGAB	
CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCc3ccc(OC)cc3)C(=O)N12)C(=O)NCCCOC	102739382	NYLUGSIKWHGOBU-ZEQRLZLVSA-N	565.696	3.415	0	40	KGAB	
O=C(CN1C(=O)S/C(=C\c2ccc(Oc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)C1=O)Nc1ccccc1	106710795	OVMHTZSSWIFTDY-NKFKGCMQSA-N	603.661	3.012	0	40	KGAB	
O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	108886974	BBMIKDUHLMWTJV-UHFFFAOYSA-N	550.058	3.195	0	40	KGAB	
CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)[C@@H](C)Oc3ccc(CC)cc3)n2C)c1	145773650	NTMPZJFSZSERHT-QGZVFWFLSA-N	525.631	3.369	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	222561025	TVWLXJOJRXRYJG-DEOSSOPVSA-N	515.582	3.117	0	40	KGAB	
COc1ccc(C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1S(=O)(=O)N1CCCCC1	222916199	IYOYBIKKOBCVDP-UHFFFAOYSA-N	501.634	3.177	0	40	KGAB	
CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	223590788	DEHKIIQNGHDOGE-QHCPKHFHSA-N	523.677	3.443	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223729762	VIKAOOWEDDZVRB-XMMPIXPASA-N	502.681	3.332	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	224554918	DNGCARXLEVEUBK-UHFFFAOYSA-N	599.706	3.065	0	40	KGAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224761838	GZQJQZRSUCPTQI-RUZDIDTESA-N	533.650	3.386	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225548173	RBNPWFSRIVRVLB-QGZVFWFLSA-N	513.035	3.034	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225557776	WPQCGOIREDFGCH-RUZDIDTESA-N	511.619	3.286	0	40	KGAB	
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(CC(=O)O)C(=O)[C@@H]23)cc1	245238411	NKYWZBNCPIMXEQ-WLESZVBESA-N	502.639	3.383	0	40	KGAB	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)C=CC=C(C)C2	253639766	QWPXBEHQFHACTK-NGEFOCRHSA-N	565.063	3.117	0	40	KGAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](CC)C(=O)NC)S(C)(=O)=O	260858183	LNGACLARIJSUMH-JOCHJYFZSA-N	519.664	3.194	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	261012136	UNNMTTYGYVXEQW-WOJBJXKFSA-N	503.665	3.356	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cc1	408594253	PJPAWSJCNMNMSU-GOSISDBHSA-N	511.566	3.464	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc5c(c4)OCCO5)c(=O)n32)cc1	409031977	HTFBEXMMKHCIQL-XSZPGNIMSA-N	520.607	3.357	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc5c(c4)OCCO5)c(=O)n32)cc1	409031980	HTFBEXMMKHCIQL-XXMKCSCWSA-N	520.607	3.357	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccccc1OC	409101187	WEVAADYPXOOHFJ-XXMKCSCWSA-N	521.639	3.129	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)cc2)c1	409339897	MODSLQUBCPHHJS-UHFFFAOYSA-N	596.083	3.431	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409390853	WBGGSQHVKJZDON-FPHZCIQXSA-N	623.687	3.224	0	40	KGAB	
CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)CC)CCOCCOCC1	584906337	VCZNKHZKSKYVPC-VOIOCNMVSA-N	797.050	3.127	0	40	KGAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@@H](CC(C)C)C(=O)N(CC)CCOc3ccccc3C(=O)N2)cc1OC	643578636	BRBYYIXFVZERAB-UIOOFZCWSA-N	610.752	3.103	0	40	KGAB	
C[C@H](C[C@](C)(C[C@H](C[C@@](C)(C[C@@H](CC(C)(C)C(=O)OCCN(C)C)N1CCCC1=O)C(=O)OCCN(C)C)N1CCCC1=O)C(=O)OCCN(C)C)N1CCCC1=O	1569995725	HEJRQENIRACPSZ-SACGEOOZSA-N	821.114	3.283	0	40	KGAB	
Cn1c(N)c(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2Cc2ccccc2)c(=O)n(C)c1=O	3351807	LILFBDBGASMXOC-UHFFFAOYSA-N	518.643	3.246	0	40	KGAB	
CCc1sc2nc(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)n(Cc3ccc(C)cc3)c(=O)c2c1C	3377696	FFTCIFGBACZKHE-QGZVFWFLSA-N	505.687	3.081	0	40	KGAB	
CC(C)CCNC(=O)[C@@H](c1ccc(Cl)cc1)N(CCCO)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6134141	WFTXIYTUJBOGLA-HSZRJFAPSA-N	517.005	3.247	0	40	KGAB	
CC(C)CCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2	6134491	DSKUNNZRWOBMQD-NRFANRHFSA-N	527.578	3.242	0	40	KGAB	
C[C@H]1COC[C@@H](C)N1CCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCN3[C@H](C)COC[C@H]3C)cc2)cc1	6213430	MNXBLGLMRCOZIW-YCAMKHIRSA-N	586.755	3.395	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC	6487834	RFZQGCJOHBFPSS-WYWXSHKMSA-N	514.987	3.175	0	40	KGAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)N2CCC[C@@H](C)C2)cc1	12712903	DCIFGUHOQAPHFF-CRICUBBOSA-N	504.591	3.410	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1	13108862	CBZXGYLWHWWHKS-JPYJTQIMSA-N	503.621	3.296	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1	22247716	BPTHYTWGAPZVTD-HHHXNRCGSA-N	507.656	3.319	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)cc3C)c(=O)[nH]2)cc1	45987616	VZQCQEUPKZOGKL-UHFFFAOYSA-N	501.586	3.127	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)cc1OC	100309723	OOWIDZLJTOUQRV-KOSHJBKYSA-N	567.668	3.142	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)cc1OC	100309772	AJUJPNFPAWKTPY-YADARESESA-N	567.668	3.142	0	40	KGAB	
COc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335100	FPPPNCUGGAERBV-NFQMXDRXSA-N	563.611	3.115	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1	101329985	FZOPZHKUVUHFFH-CQSZACIVSA-N	516.259	3.400	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(OCC(=O)O)c4)c(=O)n32)cc1	101481199	LWRLCERAFCMJIN-WWFXOLRUSA-N	555.612	3.346	0	40	KGAB	
Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1	102856437	FRWZFMLPKPFCIK-UHFFFAOYSA-N	535.688	3.052	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1Cl	102938241	XKXRWXWEBFNTFB-UHFFFAOYSA-N	596.083	3.188	0	40	KGAB	
CCCCCn1c(COc2cccc(C)c2)nnc1S[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	103063795	JWCGRMXRLGISSZ-HJUXKYQLSA-N	620.725	3.104	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105497319	ZRFURYFWQLTCFG-ZSJKCPIUSA-N	566.632	3.140	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	222926028	CEMLWLKWOBLIOA-XMMPIXPASA-N	539.654	3.453	0	40	KGAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)s1)c1ccccc1Cl	223273421	SIJXXZXHKDKMTK-UHFFFAOYSA-N	542.064	3.419	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223989229	RVZVALGDKATMIV-FQEVSTJZSA-N	585.654	3.354	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224128295	PFOKJWVORFGDFM-HSZRJFAPSA-N	531.675	3.336	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224142718	SNEANLRWKYRGCL-KRWDZBQOSA-N	582.517	3.318	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225542788	FYXACSFEAUQKKE-SANMLTNESA-N	540.661	3.133	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C(=O)NC4CCCCC4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1	245230786	YWMHZVGITHZNFN-HTGNBFMQSA-N	507.631	3.298	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@H](SCCOc2cc(C)ccc2C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	253608620	QXPOLRQVWRQQAQ-NQUGZWMISA-N	540.631	3.314	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260874914	BJDKHYZKNFDOMX-PMACEKPBSA-N	506.644	3.079	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260956960	KREQYRVRNMAVIZ-MOPGFXCFSA-N	535.638	3.433	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C\c3ccc(C(=O)O)cc3)c2=O)=N1	408833211	WTYRFHIZWNGTOL-CVGPFBNFSA-N	506.580	3.285	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408946101	OWASKTMKDXGRMR-YHTSIIMFSA-N	523.792	3.426	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	409095425	CMLXVHMPBCERDM-WKDXJHLXSA-N	624.697	3.372	0	40	KGAB	
Cc1cc(I)ccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	409110233	UPVZIHFLLIEACB-QHCPKHFHSA-N	625.510	3.302	0	40	KGAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)c(O)c(OC)c2)C1=O	409243017	UKHKWQKDSMZWAV-CXUHLZMHSA-N	521.311	3.099	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)cc1C	409410906	AFSPJQSUOPWVCD-UHFFFAOYSA-N	531.612	3.238	0	40	KGAB	
CC1(C)CC[C@@]2(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2C1	1616057681	WJMMBVSOQPALFO-PKDGSZSBSA-N	634.851	3.465	0	40	KGAB	
Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1	2037905433	DVSSJAFPTJAPNL-AREMUKBSSA-N	521.630	3.287	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)cc3)n2)[C@@H](C)C(=O)NC2CCCCC2)cc1	886338	UPTIMWCBFMWKOP-IBGZPJMESA-N	506.607	3.224	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccc(C)cc2)n1	903440	HVTPLEZMHYFVCW-QFIPXVFZSA-N	504.591	3.243	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccccc4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)cc1	1380886	VYFQTOUUTWNJNX-BJWHCDJFSA-N	517.626	3.332	0	40	KGAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cn3c(S)nc4ccc(Br)cc4c3=O)cc2)cc1	2973679	KUYFJJROJAVPPC-UHFFFAOYSA-N	573.494	3.116	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1OC	6074487	JMUIQFIZEWTCRP-SQJMNOBHSA-N	554.623	3.160	0	40	KGAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(C)o1	12482324	ZCJNYRVJIASPLB-ZBLYBZFDSA-N	517.586	3.407	0	40	KGAB	
CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)c3cccc(S(=O)(=O)NC)c3)cc2)cc1	12643977	OGGDDYLLSOKHEQ-UHFFFAOYSA-N	511.556	3.041	0	40	KGAB	
COc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1	19940410	LLGYJOZCHDMREO-HHHXNRCGSA-N	507.598	3.483	0	40	KGAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4cc(OC)ccc4s3)cc2)CC1	38144537	CTPQHFWZKHORTF-UHFFFAOYSA-N	589.740	3.366	0	40	KGAB	
CCOC(=O)CC(=O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C	38390944	ABQHNLSQARCFAU-IENJSVCTSA-N	507.584	3.088	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(C)cc2)c1	59965486	IHQPLJCNAMWTIC-IBGZPJMESA-N	546.667	3.488	0	40	KGAB	
Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N(C)Cc2ccccc2)CC1	67337897	LLIVGRZPSBMWJX-UHFFFAOYSA-N	502.040	3.165	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	96022244	OFTPVNBOSBJHEK-YHHBSCGTSA-N	537.638	3.399	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)c2cc(Cl)ccc2OC)cc1OC	106378902	UTUHWNPRMXQIGO-UHFFFAOYSA-N	533.990	3.299	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1	215972703	YPDUJXOCMAWMTM-UHFFFAOYSA-N	549.715	3.093	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223013383	SVRZSTKVEBFHIW-HXUWFJFHSA-N	519.664	3.112	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223212084	FTXPKMUJKULZJI-LJQANCHMSA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223251783	YVZMXFCJPFHOSX-VWLOTQADSA-N	551.665	3.266	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223889960	XUCKSIWGPMPHIC-GOSISDBHSA-N	522.618	3.054	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224108015	AARYAXCGCBYPRQ-HXUWFJFHSA-N	510.454	3.159	0	40	KGAB	
Cc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	224218222	UHTVQXGTUFIJOG-UHFFFAOYSA-N	566.101	3.289	0	40	KGAB	
COc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	224285825	QRBBVEXCDMFCEO-UHFFFAOYSA-N	587.720	3.179	0	40	KGAB	
COc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccccc2)cc1OC	224709598	CGFFNTFKTXAGBC-UHFFFAOYSA-N	539.654	3.048	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224841961	FJGPUUCMFKNEGK-IBGZPJMESA-N	536.645	3.444	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224896334	UKPGQTYWDGGCDX-RUZDIDTESA-N	531.675	3.243	0	40	KGAB	
Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4CN(Cc5ccc(C(F)(F)F)cc5)CCN4C3=O)O2)cn1	253400114	KRDIYANOCXKWNT-KEQINOFFSA-N	627.664	3.240	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1	260820229	WFLZLHFEQNBBQW-GOSISDBHSA-N	522.067	3.445	0	40	KGAB	
CN(CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1	260830675	PRBIQSRIDCNDRC-HSZRJFAPSA-N	514.003	3.071	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260868280	DDZBLSWZPFDHIQ-RTWAWAEBSA-N	531.675	3.336	0	40	KGAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1cccc(C(F)(F)F)c1	408651740	DRTHLGGBNMHZOT-ZDUSSCGKSA-N	528.281	3.143	0	40	KGAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc5c(c4)n(C)c(=O)n5C)c(=O)n32)c1	408856962	IUAZLFKUVRUUKS-QPJBPQEWSA-N	565.655	3.073	0	40	KGAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(I)c(OC(C)=O)c(OC)c3)c2=O)=N1	409035323	PNZRMWQPPRVKNZ-IMEWXKHHSA-N	618.449	3.337	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C[C@@H]4CCCO4)c3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409207207	TUKDRZLJXPXAFG-XGFLEVPCSA-N	565.692	3.413	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1	643559324	FQYGVZDVUTXGFY-UHFFFAOYSA-N	599.750	3.250	0	40	KGAB	
CC(C)(CNC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCCOc2ccccc2C(=O)N1)c1ccc(F)cc1	643567252	WVBUSNVINPGVIM-NSOVKSMOSA-N	618.706	3.130	0	40	KGAB	
O=C(CN1CCCCCCOc2ccccc2N(CC(=O)NC2CC2)c2cncc(c2)C1=O)NC1CC1	643585283	VMJKVACMEQZJJC-UHFFFAOYSA-N	505.619	3.172	0	40	KGAB	
CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)c(NC4=N[C@@H]5CS(=O)(=O)C[C@H]5S4)c3)CC2)cc1	2959343	NZJDUQVWMXODFI-FGZHOGPDSA-N	533.075	3.185	0	40	KGAB	
O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	3330290	BJZWZNDJKIEQEN-UHFFFAOYSA-N	521.620	3.035	0	40	KGAB	
CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](O)[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H]1OC(C)=O	5341230	MOCMGGXYQPUYHW-KTBGKDHWSA-N	547.604	3.080	0	40	KGAB	
CCN(CC)CCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1	6511236	JRGLPSHAUXZPQF-ABYGYWHVSA-N	611.719	3.093	0	40	KGAB	
COc1ccc(C(=O)NC[C@H](C)NC(=O)c2ccc(OC)c(I)c2)cc1I	8397158	QRBWYJORHDVFNH-NSHDSACASA-N	594.187	3.461	0	40	KGAB	
COCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12	8791554	UDVYPIVONXPYJD-GNKBHMEESA-N	502.615	3.321	0	40	KGAB	biogenic
O=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)[C@H]1CCCCN1S(=O)(=O)c1ccccc1	12483789	OZCUZGJVAUMYMN-JSZIULHXSA-N	517.604	3.222	0	40	KGAB	
C[C@@H](c1nnc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n1-c1ccc(F)cc1)N1CCCCC1	13150076	KVUHRRHBDOBIGC-INIZCTEOSA-N	518.640	3.332	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)cc1OC	100277636	VQEJJKVIJXMOPD-PZGXJGMVSA-N	618.647	3.053	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	100336753	NVGFJHFDNDMYIW-RBISFHTESA-N	545.571	3.411	0	40	KGAB	
COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)c1OC	100337017	HMNKMMJDEIBTPS-PRAQEBQASA-N	615.643	3.450	0	40	KGAB	
CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(S(N)(=O)=O)ccc3n2CCOC)cc1	100873035	NHIRPWYUQVXYOD-RFBIWTDZSA-N	582.770	3.329	0	40	KGAB	
O=C(CCCCCC(=O)NC[C@@H](c1cccs1)N1CCOCC1)NC[C@@H](c1cccs1)N1CCOCC1	102921764	YFWHMLZLACRKEO-GOTSBHOMSA-N	548.775	3.439	0	40	KGAB	
O=c1oc(=O)c2cc3c(=O)n(-c4ccc(Oc5cccc(Oc6ccc(-n7c(=O)c8cc9c(=O)oc(=O)c9cc8c7=O)cc6)c5)cc4)c(=O)c3cc12	164098162	ZAMNSOQBROIFDA-UHFFFAOYSA-N	692.548	3.284	0	40	KGAB	
CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223437190	UQBZJQZXWIGCTE-NDEPHWFRSA-N	569.655	3.132	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223442064	JWJVRIBLXJYWIL-SFHVURJKSA-N	540.082	3.457	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223601887	QZPFNHPLZXIQID-JOCHJYFZSA-N	549.690	3.201	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225440553	ZPEVXAUNYZURJF-XMMPIXPASA-N	501.649	3.031	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225556291	DLDNZQDILOHLBV-AREMUKBSSA-N	523.655	3.156	0	40	KGAB	
CCCCCn1c(COc2cccc(C)c2)nnc1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	248253452	JWCGRMXRLGISSZ-IPTPSVHJSA-N	620.725	3.104	0	40	KGAB	
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(F)cc3)c3sc(=O)[nH]c3S[C@@H]12	248260589	WBCREZAIJXHMHW-HWWNOSSNSA-N	502.589	3.158	0	40	KGAB	
Cc1cccc(S(=O)(=O)N2CCC(COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)CC2)c1	257312215	UMXFUTCDUJRMMD-UHFFFAOYSA-N	503.640	3.148	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c2ccccc2O1	260752263	XWCCXIKDWSOKQD-LIRRHRJNSA-N	513.399	3.361	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	260873147	BEXMKMLNHLWCKE-LJQANCHMSA-N	501.649	3.296	0	40	KGAB	
COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Br	408550536	HSKSVPIJLUDLIP-RIYZIHGNSA-N	517.785	3.313	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408800812	REBOQUCFBQXOHD-OFCKJYIJSA-N	568.623	3.278	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	409154563	OYQQKSMDVRCLDC-YLKQWKBVSA-N	635.739	3.215	0	40	KGAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409389536	QGZAZRCSJCXWGC-IUKMQXEJSA-N	561.660	3.332	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)c(C)c3)C2)ccc1OCCn1cc(C)cn1	585281161	FMZLRXIXTNMLFG-SSEXGKCCSA-N	536.673	3.370	0	40	KGAB	
CO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)c2ccc(-c3ccccc3F)o2)CCCCOC[C@@H](O)[C@H]1O	643551500	LQXIOCXVIXMLIE-FHMMDLEKSA-N	548.652	3.338	0	40	KGAB	
COc1ccc(C(=O)Cn2c(=O)c3cc4c(nc3n(C)c2=O)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C4=O)cc1	1547212434	UTLXLDRRRALDDP-YSVRNHBLSA-N	620.014	3.046	0	40	KGAB	biogenic
COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1	891309	LTCDHSCPMPPJPS-GOSISDBHSA-N	509.584	3.464	0	40	KGAB	
O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	2959142	IAXKNRXBQYOFNS-WOJBJXKFSA-N	524.590	3.348	0	40	KGAB	
CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccc(Cl)cc1	3222071	KBFJVXNXXQSPEK-UHFFFAOYSA-N	532.958	3.455	0	40	KGAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(OC)c(OC)c2)c1	6134133	VMBJPFHIFZHXIE-HSZRJFAPSA-N	555.657	3.400	0	40	KGAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1	7059088	SRRPNRWMJNLMJU-QFIPXVFZSA-N	507.616	3.275	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(OC(F)F)cc1	16740697	PNYGTRUDQYWAGE-YMFQVDJJSA-N	500.523	3.408	0	40	KGAB	
COc1cc2cc(CN(Cc3cccs3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2cc1OC	19941027	RWPANDAYHFMKDP-UHFFFAOYSA-N	516.689	3.206	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3OC)CC2)cc1	22247740	YEJMTOVHGBKFQG-VWLOTQADSA-N	523.655	3.332	0	40	KGAB	
COc1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	22532053	FCMLOSQACCOHMX-UHFFFAOYSA-N	518.563	3.372	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2cc(/C=C/C(=O)O)cc(OC)c2OC)c1	97980946	VFLCUNBANMRQST-VAWYXSNFSA-N	548.595	3.412	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2cc(OC)ccc21	100877065	YXOPCHIDXVVCJK-IZHYLOQSSA-N	517.629	3.046	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	222572048	BIWAFQOSRILNFT-QFIPXVFZSA-N	510.056	3.447	0	40	KGAB	
CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	222849459	OBBLUTSAOYSBTJ-MHZLTWQESA-N	535.666	3.459	0	40	KGAB	
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1	223077425	SRRJJSPZGDXSBU-NDEPHWFRSA-N	501.627	3.154	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223355216	RKPJEIRGMKTEJM-IBGZPJMESA-N	544.457	3.084	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224096831	WWMVXVZQNQSJOU-FQEVSTJZSA-N	517.648	3.151	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224652135	RIVHXHFALGACMH-QHCPKHFHSA-N	531.675	3.112	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224990453	YQGCPKWYIPIBOM-KRWDZBQOSA-N	526.055	3.067	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225615889	ZPWIUKRWVNBQSL-HSZRJFAPSA-N	540.041	3.261	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c1	226005089	MTTRQGKFWYOTRW-UHFFFAOYSA-N	566.499	3.495	0	40	KGAB	
CCOc1ccccc1N(CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)S(=O)(=O)c1ccc(C)cc1	408602230	CTPWEAADKONAPL-UHFFFAOYSA-N	508.600	3.418	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)ccc3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408718929	WMHIYGGYMMPWEA-AFHVAHMMSA-N	606.438	3.126	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)cc3O)c(=O)n2[C@H]1c1ccc(C)cc1	408823329	DXIMQQAEOCEAQV-KEBMYNNESA-N	576.412	3.123	0	40	KGAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n21	408945839	HVEUKUDXBJNGDH-AXADVEHHSA-N	601.475	3.421	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)OC(C)C)cc3Br)C2=O)o1	409398420	ARRBHEDNNWRNEA-APSNUPSMSA-N	551.346	3.261	0	40	KGAB	
O=C1C[C@@H](C(=O)NCCCc2ccccc2)NC(=O)c2ccccc2OC[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N1	643566981	NNGWXLZAOHLNHM-FGUUHEIUSA-N	582.701	3.035	0	40	KGAB	
COc1cc2c(=O)c(-c3ccc(OC(=O)[C@H](C)OC(=O)[C@H](C)OC)cc3)coc2cc1OC(=O)[C@H](C)OC(=O)[C@H](C)OC	2061000590	LWMGFDYEONPING-XSLAGTTESA-N	600.573	3.213	0	40	KGAB	
O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc2c(S(=O)(=O)NCc3ccc4c(c3)OCO4)cccc12	852595	VQZGOUPVHRGLIO-UHFFFAOYSA-N	554.602	3.254	0	40	KGAB	
COC(=O)c1cc(S(=O)c2cc(Br)c(O)c(C(=O)OC)c2)cc(Br)c1O	988744	JSWLNHUXAYTINW-UHFFFAOYSA-N	508.140	3.363	0	40	KGAB	
O=C(CCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(F)cc2)c1=O)NCCc1ccc(Cl)cc1	2687665	CVQNQEBFBIOXBE-UHFFFAOYSA-N	528.993	3.405	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2cccnc2)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1N	6445133	JJSRMHWNWDOZBJ-JOCHJYFZSA-N	536.564	3.198	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2Cl)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1N	6445529	OFLJEBPUTATRIC-HXUWFJFHSA-N	513.023	3.315	0	40	KGAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@H](C(=O)NC(C)(C)C)c1cccs1	6600088	GRGZVFNPHNNVDW-QHCPKHFHSA-N	544.678	3.330	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OCC)cc1	6601466	PHGNAQZKFTWTLC-DVECYGJZSA-N	567.668	3.305	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@H]1c1cccs1	8767199	LZNJSWFGALAMJO-RFGLMPIOSA-N	560.701	3.342	0	40	KGAB	
CC1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)CCC(=O)OCCc3ccccc3)cc2)CC1	12137253	FCSFOEDGVSMATJ-UHFFFAOYSA-N	517.673	3.486	0	40	KGAB	
COc1cccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(C)cc2)c1	22321504	MHYGHYFQIZBXFN-LJQANCHMSA-N	516.641	3.480	0	40	KGAB	
COc1ccc([C@@H](CNC(=O)[C@@H](CCSC)NC(=O)c2ccccc2Cl)N2CCOCC2)cc1	32969164	LOFVRFUJKRVMRM-DHIUTWEWSA-N	506.068	3.390	0	40	KGAB	
COC(=O)c1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(F)cc5)sc4n3)CC2)cc1	35509748	HCAMGXVLOFZBRC-UHFFFAOYSA-N	522.562	3.093	0	40	KGAB	
CCCn1cc(C(=O)N(C)Cc2ccccc2)c(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)n1	67337016	HMZLJUYHUNZSTC-UHFFFAOYSA-N	525.675	3.475	0	40	KGAB	
COc1ccc(Br)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(Br)ccc2OC)[C@H](C)C1	97985301	NVRNJQDBJWPESF-CYBMUJFWSA-N	598.335	3.313	0	40	KGAB	
CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1	98005922	CHBMKYGRIHYFPC-SANMLTNESA-N	581.739	3.402	0	40	KGAB	
CCOC(=O)c1c(NC(=S)N2CCN(c3ncc4c(=O)c(C(=O)O)cn(CC)c4n3)CC2)sc2c1CC[C@@H](C)C2	98008260	SZBLOQNJSXUQMF-OAHLLOKOSA-N	584.724	3.392	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	100108261	BJLZZVULUHUWEW-UHFFFAOYSA-N	535.666	3.020	0	40	KGAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1	101389617	DGDAPPUTKJLXKK-CPBHOCDRSA-N	537.551	3.433	0	40	KGAB	
Cc1cc(C(=O)COC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O	103115441	ARSWFJPFAIHBKO-JGCGQSQUSA-N	581.629	3.011	0	40	KGAB	
COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C(=O)OCC(=O)Nc2ccc(OC)cc2)C(C)C)C3=O)cc1	103258492	QLRUIJSRKNMSJF-MUUNZHRXSA-N	617.611	3.302	0	40	KGAB	
CC(C)[C@@H]1OC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@@H](C(C)C)N(C)C1=O	113699163	MIZMDSVSLSIMSC-DKYHJMRNSA-N	639.831	3.152	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222810268	HBNYKGQRFODIDS-KRWDZBQOSA-N	527.062	3.424	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223601825	QZPFNHPLZXIQID-QFIPXVFZSA-N	549.690	3.201	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223798065	CGLYQSWMQHHONX-FQEVSTJZSA-N	555.628	3.346	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224284473	KCEQKLJGQDYJLY-FQEVSTJZSA-N	510.056	3.367	0	40	KGAB	
CC(C)(C)c1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1	224381986	CBYRZKKSUXXCBA-UHFFFAOYSA-N	551.731	3.120	0	40	KGAB	
COc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1OC	224543700	WBLNBWHKZVFKAO-UHFFFAOYSA-N	539.654	3.048	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224834154	LUFSLNJNWDBEFU-HNNXBMFYSA-N	501.983	3.328	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225164064	BFDUPQDPHNFSCJ-IAGOWNOFSA-N	506.024	3.207	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225184424	YKUJPTATQMBWDV-JOCHJYFZSA-N	517.648	3.213	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225560987	FUWFXQUCUMPEEB-VWLOTQADSA-N	523.655	3.156	0	40	KGAB	
CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC	225629378	BUFCCHKQROGPTH-QFIPXVFZSA-N	539.676	3.062	0	40	KGAB	
CCn1cc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)c(C)n1	257210780	BWDXWLANHYLVHW-UHFFFAOYSA-N	502.059	3.330	0	40	KGAB	
COc1ccccc1[C@@H]1CN(C(=O)c2cc(C3(C)CCN(C)CC3)nc(C)n2)C[C@]12CCCCC(=O)N2	257235802	GZNXAPNJWDBCRJ-PZGXJGMVSA-N	505.663	3.446	0	40	KGAB	
CC[C@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(/N=C/c5ccc(OC)c(OC)c5)C(=O)[C@H]43)[C@@H]21	257372925	HMBPECWNNWUOKS-MXGJUPAVSA-N	513.641	3.497	0	40	KGAB	
COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)cc1	260716961	HIIJIJUJKFOMRH-HSZRJFAPSA-N	597.734	3.250	0	40	KGAB	
Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)c(C)c1	408579803	PCNIYRAELAQZLC-JOCHJYFZSA-N	503.603	3.385	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)ccc4O)c(=O)n32)cc1OCC	408941021	JIABRXYJYUQRNR-UHSICZIDSA-N	559.438	3.284	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	409017268	LVJJGIGCPAJWLQ-GAISBVLPSA-N	587.448	3.033	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409112334	LIABNATWAJJHTC-AGGMBTAESA-N	568.449	3.200	0	40	KGAB	
CC(=O)N1CCN(Cc2ccc(OCCCN3CCCCC3=O)cc2)C[C@](O)(COc2ccc(F)cc2)C1	585281099	WEBBLQFMSRPSCU-GDLZYMKVSA-N	527.637	3.081	0	40	KGAB	
CS(=O)(=O)N1CC[C@@H](n2cc(C(=O)N3CCC4(CCCCc5ccccc5OCCCC(=O)NC4)CC3)cn2)C1	643561960	KUNJPNCPQPDMBV-RUZDIDTESA-N	571.744	3.014	0	40	KGAB	
CCOC(=O)c1ccc(C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc4c(c3)OCO4)[C@@H](OC(=O)Nc3ccc4c(c3)OCO4)[C@@H](OC)O[C@@H]2CO)cc1	675082869	WCJITTLHDWXESU-ZISCQUHSSA-N	696.618	3.444	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	660349	QJYBLMXVHDXOOP-ABSINIAXSA-N	543.601	3.323	0	40	KGAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1	1828800	YRYWJOACBGPZTO-ZDQFFALBSA-N	562.575	3.376	0	40	KGAB	
O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)Nc1ccc2c(c1)OC(F)(F)O2	2649378	OGOLDTNIULCMND-UHFFFAOYSA-N	548.476	3.376	0	40	KGAB	
CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C(C)=O)C3)cc1	3007238	FCYQWOISJHDBRD-UHFFFAOYSA-N	507.634	3.112	0	40	KGAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1OC	6074434	SSIUJUZYWVKKSP-HXUWFJFHSA-N	511.604	3.144	0	40	KGAB	
COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCCN(C)C)c(=O)[nH]c2cc1OC	6198539	JLLARNCXBYDBPQ-UHFFFAOYSA-N	512.632	3.102	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	8438692	CIESUSJKKUIXOI-CBYYHRJHSA-N	538.622	3.223	0	40	KGAB	
O=C(Nc1ccccc1C(F)(F)F)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	8454202	TYQWVMDPEUXFLY-QFIPXVFZSA-N	553.584	3.408	0	40	KGAB	
COc1cc(OC)cc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1	12486770	DFLXGDREDNEGSK-RLWLMLJZSA-N	521.570	3.096	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3C(=O)NCc3ccccc3Cl)CC2)cc1	16039366	KIZMSSLPKSPYIT-HSZRJFAPSA-N	504.052	3.357	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2N)c1	16044548	ULMHBYLNOAALFH-UHFFFAOYSA-N	525.056	3.082	0	40	KGAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccc(F)cc2)CC1	20081056	JGDGHQDYYKZZSA-DEOSSOPVSA-N	519.581	3.439	0	40	KGAB	
CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	22253092	QLLZQFBHEGFEMF-UHFFFAOYSA-N	515.554	3.471	0	40	KGAB	
C[C@]1(C(=O)Nc2ccc(N3CCOCC3)cc2)CSc2ccccc2C(=O)N1CCCN1CCOCC1	25177594	XYALUVKIGFLNCY-MUUNZHRXSA-N	524.687	3.191	0	40	KGAB	
COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc(Br)c1O	98046989	HPYNXYXXDUMFBM-XIKOKIGWSA-N	520.357	3.002	0	40	KGAB	
COc1cc(OC)c(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@H]4C)ccc32)cc1Cl	102435083	RGXLWYGADNCPFE-OAHLLOKOSA-N	535.022	3.269	0	40	KGAB	
CN(C)S(=O)(=O)c1cccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2C[C@H]2CCCO2)c1	102919007	LMEUCXRVNCWPIJ-XDQFEMHDSA-N	514.629	3.209	0	40	KGAB	
CC1CCN(S(=O)(=O)c2cc(Br)cc(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)c2)CC1	102923491	GDTXPQNCHNSCHG-UHFFFAOYSA-N	551.415	3.240	0	40	KGAB	
O=C(O[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	102926863	QTXMYNKXXORDMM-MHZLTWQESA-N	613.714	3.029	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1	214682248	WJNCVHKSOUEZTR-HZHRSRAPSA-N	539.610	3.306	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222902494	SBKSBGRTJQOUJO-SFHVURJKSA-N	510.056	3.101	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223189533	YBTAHDWUQKRFRS-FQEVSTJZSA-N	510.056	3.448	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223439955	NTJRDUUHGHIXSH-FQEVSTJZSA-N	519.664	3.194	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223794721	BWLYZQNWHMBHPF-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224011840	JQSWACGKKCDFGZ-UODIDJSMSA-N	501.627	3.494	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224127796	JQMTZMPFSOLBEK-DEOSSOPVSA-N	501.649	3.327	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225481244	TZKFGCKLUQYWPR-CQSZACIVSA-N	561.296	3.141	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	226046817	MZWPEKRFKHYTPE-SANMLTNESA-N	537.638	3.207	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260823671	ZCVCLPHAEMYFQE-LJQANCHMSA-N	519.664	3.192	0	40	KGAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(C)cc1)[C@H](CC)C(=O)NC)S(C)(=O)=O	260853799	ALAFHEBCQMXCBJ-JOCHJYFZSA-N	503.665	3.493	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260939358	NMOQYEIXWPOQGV-GOSISDBHSA-N	554.507	3.413	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	260958196	KUZBMCYYNDWHFM-ROUUACIJSA-N	527.062	3.424	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408982721	DYNBNEKUAJWWOB-ZSJKCPIUSA-N	566.632	3.140	0	40	KGAB	
O=C(Cc1c[nH]c2ccccc12)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643579279	ZZQRNTRZNQLECF-WUFINQPMSA-N	548.684	3.055	0	40	KGAB	
COc1ccc(CN2CCC3(CCOc4cc(-c5ccccc5)ccc4S(=O)(=O)N4C[C@H](O)C[C@H]4C(=O)N3)CC2)cc1	1548889059	FQAURLWLKDCALL-IAPPQJPRSA-N	591.730	3.420	0	40	KGAB	
Cc1cccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1	2633533	MQRROVIQRFUNRY-UHFFFAOYSA-N	550.666	3.323	0	40	KGAB	
O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCN(c2ccccc2Cl)CC1	3208302	FNQNYPLQRPFNNN-UHFFFAOYSA-N	506.053	3.094	0	40	KGAB	
Cn1c(=O)c2c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc(-c3ccc(F)cc3)nc2n(C)c1=O	11758199	JZOSEBYCHZQBLM-UHFFFAOYSA-N	535.479	3.463	0	40	KGAB	
Cn1cccc1[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21	12480325	CDGIQQXIUWCGPK-RXFWQSSRSA-N	521.021	3.489	0	40	KGAB	
C[C@H](C(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O)N1C(=O)[C@H]2CCCC[C@@H]2C1=O	12637734	MTVRNILPOZADTJ-BVGQSLNGSA-N	505.980	3.349	0	40	KGAB	
COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)Cc2nnnn2Cc2ccco2)cc1	13494233	QWNQEXYWJLMBKP-UHFFFAOYSA-N	500.515	3.096	0	40	KGAB	
Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)cc12	19940917	TWBVXOPNOQJURS-KCWPFWIISA-N	513.646	3.218	0	40	KGAB	
CC[C@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCc3ccccc3OC)C(=O)N12	20642873	ZLWIBXBVCCFCBO-UWJYYQICSA-N	521.643	3.398	0	40	KGAB	
Cc1ccccc1CCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@@H](C(=O)NC[C@@H]1CCCO1)c1cccs1	100378011	OAEDHCDXJBYRDL-WXVAWEFUSA-N	581.716	3.309	0	40	KGAB	
NC(=O)c1c(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cccc3nonc23)sc2c1CCCC2	100419528	LYDNZYLQKJYJQY-UHFFFAOYSA-N	539.639	3.134	0	40	KGAB	
Cc1cc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccc(Cl)cc5Cl)c4n3)CC2)ccc1-n1cnnn1	100446489	BNNHNXYWXJOUFK-UHFFFAOYSA-N	601.480	3.134	0	40	KGAB	
CCOC(=O)c1oc2ccc(S(=O)(=O)Nc3cc4c(cc3N3CCCCC3)n(C)c(=O)c(=O)n4C)cc2c1C	101096751	CMQXSGVMVOBOCW-UHFFFAOYSA-N	554.625	3.260	0	40	KGAB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)C1=O	103097497	HSZKPXSXASOUEU-XMMPIXPASA-N	527.459	3.499	0	40	KGAB	
COC(=O)CCC(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(=O)CCC(=O)OC)cc1OCCOCCO2	104767734	OHQBNPABKDQPQN-UHFFFAOYSA-N	588.606	3.221	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222605278	FEBBZLZQEYDKFK-ZDUSSCGKSA-N	523.936	3.427	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223438915	MEIHBESJPBLTHN-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223527940	GOZJXWCZJSDSCN-FQEVSTJZSA-N	555.628	3.346	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223986971	LTZBSKUTLYTFAR-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225035790	OVZWUQLBUYULKV-HXUWFJFHSA-N	519.664	3.194	0	40	KGAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225067605	LDYANLKRQCCWEP-NRFANRHFSA-N	503.665	3.227	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225153830	CQPSNTHTMPVIBN-HSZRJFAPSA-N	531.675	3.256	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	225371577	HYMCLOMFLKDKNW-XMMPIXPASA-N	503.665	3.412	0	40	KGAB	
CC(C)Cc1cc(C(=O)N2CCC[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)n(C)n1	257236848	HEAJUFNWJOBEJS-HHHXNRCGSA-N	500.615	3.308	0	40	KGAB	
COc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4OC)CC3=O)cc2)c1	408578343	KWFDYWRXPZTCDM-HXUWFJFHSA-N	503.555	3.391	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1C(=O)N1CCC(C)CC1	408705680	LGIBJISVXFZZNG-IBGZPJMESA-N	515.632	3.277	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1	408956211	ZDNPMMUYOPLMDJ-NYIUWGNGSA-N	557.024	3.012	0	40	KGAB	
COc1ccc(C(=O)Oc2ccc([C@@H](CC(N)=O)c3oc(CN4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)cc(=O)c3O)cc2)cc1	524729562	YLDLXXXKOZOUOJ-PCGJDWNTSA-N	611.651	3.362	0	40	KGAB	biogenic
CO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)C2(c3ccc(F)cc3)CCCC2)CCCCOC[C@@H](O)[C@H]1O	643586337	JCNICPZUFHEQRZ-BIYDSLDMSA-N	550.712	3.277	0	40	KGAB	
Cc1ccc(S(=O)(=O)c2c(N)n(CCc3ccc(S(N)(=O)=O)cc3)c3nc4ccccc4nc23)cc1	2369999	XWGGSBJDSYOUBX-UHFFFAOYSA-N	521.624	3.198	0	40	KGAB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc3ncccc3c2)c1	6136482	HFTLQOZLALJSMP-DFBJGRDBSA-N	590.662	3.073	0	40	KGAB	
COC(=O)c1ccccc1S(=O)(=O)N(CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	6238796	MBOMFBWBZCQYQE-UHFFFAOYSA-N	520.563	3.477	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	6300829	UPEARVRQUOEOAN-SANMLTNESA-N	541.587	3.459	0	40	KGAB	
CCOc1cc(/C=C2\NC(=O)NC2=O)cc(I)c1OCc1ccc(C(=O)O)cc1	9311627	QMGFHDPGFAESDQ-NVNXTCNLSA-N	508.268	3.147	0	40	KGAB	
C[C@H](c1nnc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n1-c1ccc(F)cc1)N1CCCCC1	13150075	KVUHRRHBDOBIGC-MRXNPFEDSA-N	518.640	3.332	0	40	KGAB	
CC(C)[C@H](C(=O)Nc1ccc(N(C)C)cc1)N(Cc1cccnc1)C(=O)CN1C(=O)C(=O)c2ccccc21	16949398	UACBUQKQIHTXLE-AREMUKBSSA-N	513.598	3.369	0	40	KGAB	
COC(=O)Cn1c2c(sc1=O)[C@@H](c1cc3c(c(OC)c1OC)OCO3)CC(=O)N2c1ccc(OC)cc1	100248527	ZRIVORWKXFYLGP-MRXNPFEDSA-N	528.539	3.038	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)sc2cc(F)ccc21	100876456	CUGQIUBGVHTALU-VCYIBEIOSA-N	519.620	3.423	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@@H]1c1cccc(OC)c1	101381524	PXBKXRBBMQMJHS-PDRCNJOPSA-N	584.698	3.289	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C)oc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170591482	VPFJKBXPAREIHK-PVNIVXITSA-N	640.594	3.002	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	222518845	NHNNSAZLJHFTPH-NTKDMRAZSA-N	519.664	3.192	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCCO2	222734986	DVRSIQWGCOOVKE-FQEVSTJZSA-N	531.675	3.254	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223057775	MJDSSPJNFXLUJK-QZTJIDSGSA-N	538.066	3.209	0	40	KGAB	
COCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223507089	JJFNOVIYJSBHRB-HKBQPEDESA-N	625.744	3.018	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223849444	ZPHKTIIONXCFRE-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1	224216948	WJNBULXTKYNHAP-UHFFFAOYSA-N	589.780	3.366	0	40	KGAB	
CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224759247	RCYBKWGCZBUYHY-UODIDJSMSA-N	501.627	3.492	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224995058	JENVSSZEEYRMFL-GOSISDBHSA-N	554.507	3.476	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225174417	DCPDANGIMHJESE-QFIPXVFZSA-N	503.665	3.493	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)s1	225342844	WKISRSGQPITUDD-UHFFFAOYSA-N	603.100	3.316	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225400141	NUPUDEUEDMGVFU-NRFANRHFSA-N	510.056	3.448	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	260758407	DFRUUAJPZBJANU-LJQANCHMSA-N	545.658	3.056	0	40	KGAB	
Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCc1cccc(CN3CCOCC3)c1)O2	260895083	IDXCRXIOFZLQKN-HHHXNRCGSA-N	521.639	3.100	0	40	KGAB	
COc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)N(C)CC(=O)N[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)cc1OC	643574697	KKKBLOKCZNUVEV-YZRKUJAWSA-N	729.875	3.051	0	40	KGAB	
O=C1C[C@@H](C(=O)NCc2ccc(F)cc2)NC(=O)c2ccccc2OCCCCCCNC(=O)[C@H](Cc2ccc(O)cc2)N1	1615153334	CTWRIPLKJOXMEV-NSOVKSMOSA-N	604.679	3.133	0	40	KGAB	
COc1ccc(OC)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)c1	635696	KJUUDGBXWSOZOP-IYVASWNSSA-N	580.659	3.386	0	40	KGAB	
Cc1c(NS(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2)c(=O)n(-c2ccccc2)n1C	3215361	RQJKTTULVXAWSK-UHFFFAOYSA-N	520.567	3.309	0	40	KGAB	
O=C(COC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	3280383	GLDJAXWCAGDRDH-ISVJADKWSA-N	555.491	3.313	0	40	KGAB	
Cc1cc(C)nc(SCCn2c(N3CCC(Cc4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)n1	9192953	DNUIFSGXYYJCSB-UHFFFAOYSA-N	519.675	3.092	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NCCOC(=O)c3ccc(C(F)(F)F)cc3)c2)C[C@@H](C)O1	12562247	GTDXVZNBGPINKQ-IYBDPMFKSA-N	514.522	3.090	0	40	KGAB	
CC(C)CCNC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	13030857	KRSQBQJECVOHEQ-SANMLTNESA-N	500.559	3.492	0	40	KGAB	
COc1cc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2cc1OC	20084149	BYXYWFUQIGXJAI-XMMPIXPASA-N	521.597	3.338	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)CC1	22231287	QETURFXHBVTAKJ-UHFFFAOYSA-N	509.628	3.389	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(F)cc1	22513050	FPYBVLZKBIWJPF-UHFFFAOYSA-N	506.581	3.206	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(C)c1	59834347	KXTVFJKYLHDMAH-JOCHJYFZSA-N	542.610	3.336	0	40	KGAB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1	96398807	QYTQYDUICYNHBD-XMHGGMMESA-N	509.005	3.365	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N2CCN(C(=O)CN(c3cc(OC)ccc3OC)S(=O)(=O)c3ccccc3)CC2)S(=O)(=O)c2ccccc2)c1	98023316	AOXZBPPEGAYXDN-UHFFFAOYSA-N	752.868	3.483	0	40	KGAB	
CCOC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n12	105263549	WTWKSECPFDWWKA-YGYPSIDISA-N	514.607	3.052	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223747043	SGKSCWHJONJSOS-HHHXNRCGSA-N	553.681	3.246	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224152441	UUYWBJAHUXHTJP-OAQYLSRUSA-N	524.481	3.467	0	40	KGAB	
O=C(Nc1nnc(S(=O)(=O)NCc2ccc(CN3CCCC3=O)cc2)s1)c1ccccc1Cl	224325063	FODXXQLHVNMDFN-UHFFFAOYSA-N	506.009	3.045	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225113823	NHPXBCCPECDARI-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225393767	YLKNJAXNZNDGSX-VQTJNVASSA-N	519.664	3.110	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225405693	XXWZLLLIYVLDPD-JOCHJYFZSA-N	601.507	3.399	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225480313	GIJHFLJESSLZNF-AWEZNQCLSA-N	550.397	3.397	0	40	KGAB	
C[C@H]1O[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)C[C@H](O)[C@@H]1O	245224415	WDJUZGPOPHTGOT-BACSZGPHSA-N	764.950	3.247	0	40	KGAB	
CC(=O)OC[C@]12CC[C@H](O[C@H]3O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)C[C@@H]1[C@@H](OC(C)=O)C[C@H]1[C@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O	257346997	LIQZNDIPPLWLRK-PXXYQGPHSA-N	762.846	3.253	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260988805	CEJHXYFQGAYQFB-RTWAWAEBSA-N	520.671	3.387	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	261017760	VQKBMBUBMXHAHY-OALUTQOASA-N	535.638	3.085	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccnc4)c(=O)n32)c(OC)c1	408975314	AFCYASYVTLVKMD-CBYYHRJHSA-N	512.591	3.286	0	40	KGAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(I)cc3)c2=O)=N1	409032691	MMDLVFXSSXYQBX-LVSKKATPSA-N	530.387	3.403	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c2=O)=N1	409173361	PMIAKESYMARJAU-OGEXXFCLSA-N	670.184	3.487	0	40	KGAB	
CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1	409358821	MEFBCHOJATUROO-LJQANCHMSA-N	536.658	3.301	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OC)c(OCCCn3ccnc3C)c2)C[C@](O)(COc2ccc(C)cc2)C1	585270423	CQROXFSTHIUFLG-WJOKGBTCSA-N	566.699	3.078	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCCn3cc(C)ccc3=O)cc2)C[C@@](O)(COc2ccc(C)cc2)C1	585280988	UVTNJSFTQPQDGV-YTTGMZPUSA-N	563.695	3.035	0	40	KGAB	
Cc1ccc(Cl)c(OC[C@@]2(O)CN(Cc3cccc(OCCCN4CCCC4=O)c3)CC[C@@H]2O)c1	585281525	KWPCKEHMHDVONT-BDYUSTAISA-N	503.039	3.416	0	40	KGAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCCN2CCCCCC2)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CC(=O)N1	643572548	YXGGVNAQGUJRBA-RGRQWMLTSA-N	704.913	3.057	0	40	KGAB	
CSc1cccc(NC(=O)N[C@H]2C[C@@H](C(=O)N[C@H](Cc3ccccc3)C(N)=O)N(C(=O)CC(C)(C)C)C2)c1	1772595130	RNIQVGWIADCBSR-WWNPGLIZSA-N	539.702	3.149	0	40	KGAB	
CN(C(=O)CN1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)C1CCCCC1	2037879161	BQCGRZMBKSLOQT-MKYKQAKUSA-N	564.771	3.459	0	40	KGAB	
Cc1nc(NC(=O)CN2CC[C@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)sc1C	2037879379	SJNLMECMNLPNPR-TWJOJJKGSA-N	579.767	3.379	0	40	KGAB	
Cc1cc(NC(=O)CSc2nc3ccc(N4CCOCC4)cc3c(=O)n2CCc2ccccc2)n[nH]1	9473699	MNVOWKPNOGHXQZ-UHFFFAOYSA-N	504.616	3.238	0	40	KGAB	
COc1ccc(-c2nc(SCC(=O)Nc3ccccc3C(F)(F)F)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	11758143	IEZDNSQBUHIMPC-UHFFFAOYSA-N	531.516	3.452	0	40	KGAB	
CCC[C@@H](c1nnnn1CCOC)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	13499416	QDLRJFXSCVMNJH-QHCPKHFHSA-N	504.591	3.476	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2	14400928	PILLKGFCRJUTHJ-UHFFFAOYSA-N	501.605	3.315	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(N)=O)cc2)cc1Cl	22269697	CARREDFZNILYPD-NRFANRHFSA-N	501.992	3.366	0	40	KGAB	
Cc1ccccc1S(=O)(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)CC1	41085812	GGDBHTGIKWLMLA-UHFFFAOYSA-N	516.048	3.286	0	40	KGAB	
O[C@H](CN1CCN(C[C@@H](O)Cn2c(C(F)(F)F)nc3ccccc32)CC1)Cn1c(C(F)(F)F)nc2ccccc21	98048156	BYNFJCKUSSLWES-QZTJIDSGSA-N	570.538	3.463	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)cc1	100337329	SEORWTVHRWOPEA-MUAVYFROSA-N	585.617	3.059	0	40	KGAB	
CCc1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc(S(=O)(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)cc1	102929901	NPOBUOARNCVRAY-QIPHDZALSA-N	557.650	3.281	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	222785382	PXPDYJHDMLOSOE-LJQANCHMSA-N	513.591	3.193	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223462693	VRMAVKGNBGZRJW-SFHVURJKSA-N	510.056	3.303	0	40	KGAB	
O=C(NCCCO)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223464465	IYOGHACVEPRDOK-GDLZYMKVSA-N	567.683	3.468	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	223483842	GTYXKMFBIKDIGJ-OAQYLSRUSA-N	503.665	3.412	0	40	KGAB	
COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1	223532685	PPWIKBLCZDAFJF-HKBQPEDESA-N	561.679	3.473	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225005478	RACOSRCERAQDPV-IBGZPJMESA-N	507.628	3.324	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225452575	LZBYDVFOBNYGHU-CQSZACIVSA-N	546.871	3.040	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1OC	226037014	URVFPKQUSMMNMU-UHFFFAOYSA-N	580.084	3.368	0	40	KGAB	
COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	231644840	PESAXFZMUHTCOE-VIDGLSEISA-N	528.561	3.425	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)C)c1	260727243	ITOFCEQLLZJYNX-JOCHJYFZSA-N	502.681	3.167	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	260981027	OCSCBMZRYZHIQN-ROUUACIJSA-N	510.056	3.447	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	261059219	NLZLPXFMBWIDHQ-ROUUACIJSA-N	510.056	3.447	0	40	KGAB	
NC(=O)c1ccc(NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1	408939404	SEOPFOVXPGRWNS-UHFFFAOYSA-N	502.390	3.378	0	40	KGAB	
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OC)c(OCC)c2)C1=O	409011736	IFPCMVWEVAUPHH-BTAWCLGRSA-N	563.366	3.230	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3C)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409047798	NDSRJPNXVKLLFK-IBYCJETLSA-N	550.633	3.057	0	40	KGAB	
COc1c(Cl)cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1Br	409063402	BFNVBJNYCJJARE-UHFFFAOYSA-N	575.894	3.236	0	40	KGAB	
COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)N(C)c5ccc(Br)cc54)c(=O)n32)c1	409115783	HGFUQLCCPWHSEQ-ZHHPLPSFSA-N	612.502	3.313	0	40	KGAB	
O=C(CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccc(Br)cc1	2037879825	RVZGRQDXMZMJLX-MHZLTWQESA-N	555.473	3.355	0	40	KGAB	
CC[C@H](C)[C@H](C(=O)N1CCOCCN(C(=O)[C@H]([C@H](C)CC)N2C(=O)c3ccccc3C2=O)CCOCC1)N1C(=O)c2ccccc2C1=O	4018391	TZHWBSASTNQSIK-XATIAHKXSA-N	660.768	3.112	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1	9525927	SEOBJEMAWRWWHU-MRXNPFEDSA-N	501.967	3.321	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4F)CC3)cc2c1	19940325	ZTRWHLFRIPKEEZ-RLWLMLJZSA-N	517.609	3.361	0	40	KGAB	
CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21	20150794	XBGNYUNJAADSPP-HXFQDRMMSA-N	508.571	3.459	0	40	KGAB	
COC(=O)CSC1=N/C(=C/c2ccc3c(c2)OCO3)C(=O)N1CN1CCN(c2c(C)cccc2C)CC1	20366944	PLQDNKOFMBOFJF-FYJGNVAPSA-N	522.627	3.257	0	40	KGAB	
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cc(Br)ccc2OC)c1	21595904	ZYWYWAQNZKHHFP-UHFFFAOYSA-N	521.437	3.123	0	40	KGAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	59851774	VEMIDWAFJBOFER-UHFFFAOYSA-N	571.721	3.377	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)c2cc(OC)c(OC)cc2N(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1	59930867	LKSOCLDMGWZYMP-UHFFFAOYSA-N	540.038	3.238	0	40	KGAB	
Cc1c(CC(=O)N2CCC(C(=O)N[C@@H](CSCc3ccccc3)C(=O)O)CC2)c(=O)oc2c(C)c(O)ccc12	70707612	PBVAMKZXDRIQJG-QHCPKHFHSA-N	552.649	3.399	0	40	KGAB	biogenic
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OC(=O)CNC(=O)OCc2ccccc2)[C@H]1OC(=O)CNC(=O)OCc1ccccc1	85867041	AVUMCTHORAUSFM-VQDMMGDSSA-N	664.664	3.148	0	40	KGAB	
C[C@H](CSc1nnnn1-c1ccccc1)Cn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	97990163	YKVGBDGUDWAXHB-FQEVSTJZSA-N	571.711	3.287	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2C)cc1OC	100413133	LHRXGLLMUMMHDH-IDISGSTGSA-N	535.597	3.405	0	40	KGAB	
C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1	103113953	UCFIBUQKGJBNRX-LJQANCHMSA-N	569.611	3.133	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(Br)cc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	150424055	PHGHKHVDCGNPQE-VNGQLYDISA-N	637.432	3.042	0	40	KGAB	
COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)S(C)(=O)=O	215930386	VHMSLGCOALPDGZ-OAHLLOKOSA-N	554.050	3.041	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1OC	216125201	AGDFQTXCALYKMH-UHFFFAOYSA-N	567.664	3.091	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1C	222577780	IZPOQQWIFJBFSR-UHFFFAOYSA-N	520.648	3.479	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223522758	USYBPXSXEVNCSG-OAQYLSRUSA-N	509.628	3.444	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225372507	QYQHKAXLTQRBGA-DEOSSOPVSA-N	519.664	3.194	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225523027	QQMVIZJKDIUPLN-SFHVURJKSA-N	524.481	3.465	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CC3(CCN(CC(=O)Nc4ccc5c(c4)n(C)c(=O)n5C)CC3)OC[C@H]2Cc2ccccc2)cc1	257327011	WZMHBQNHHCLOGM-HHHXNRCGSA-N	617.772	3.291	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260776236	JQSYIIDRHKMBSU-HXUWFJFHSA-N	503.665	3.226	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1	260823512	YTANPRAKWUYQSG-QGZVFWFLSA-N	510.056	3.301	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408922117	NOADOHKTQMXNLX-LKWZWFHSSA-N	580.659	3.148	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)c(OC(C)=O)c(OC)c4)c(=O)n32)cc1OCC	408945975	OLGBGTZLRVQDRI-RLMQVFMBSA-N	678.501	3.354	0	40	KGAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)OC)c(OC)c2)C1=O	409230241	CPKDSLDPTHXAAG-VCHYOVAHSA-N	546.374	3.103	0	40	KGAB	
Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CN(C(=O)CCn3ccnc3C(C)C)CCO2)ccc1Cl	585282929	BUZHADUOEKLSCM-MHZLTWQESA-N	533.069	3.284	0	40	KGAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)C2)Cc2ccccc21	643555166	VESAKWDXHQCCMI-AREMUKBSSA-N	552.691	3.339	0	40	KGAB	
O=C1NC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(C(=O)Nc1cccnc1)CC2	1548888786	APMWCALNWDEKLT-RDGATRHJSA-N	627.670	3.116	0	40	KGAB	
COCCN(C(=O)CSc1nnc(-c2ccoc2C)n1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	2651157	YTWRMOXLFIJHTF-UHFFFAOYSA-N	587.662	3.088	0	40	KGAB	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4cccs4)c(=O)n32)ccc1OC(C)=O	2671818	HMODNIWUUDMENF-JUTHHCEFSA-N	526.636	3.430	0	40	KGAB	
CCn1c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1-c1cccs1	3439630	FBGQWYJVDOARBS-OAHLLOKOSA-N	507.663	3.167	0	40	KGAB	
CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N	6074905	AXVFJYYGGZUSEX-IBGZPJMESA-N	501.559	3.401	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(OC)cc2OC)cc1	6973691	PHWQNNCXDRUVAA-QHCPKHFHSA-N	553.641	3.297	0	40	KGAB	
CC(C)C[C@@H](NC(=O)N1CCCCCC1)C(=O)N[C@@H](Cc1cn(C)c2ccccc12)C(=O)N[C@@H](Cc1ccccn1)C(=O)O	8586076	LIOKMIQQPDDTNO-PKTNWEFCSA-N	604.752	3.413	0	40	KGAB	
Cc1ccc(S(=O)(=O)N/N=c2/c(=N/NS(=O)(=O)c3ccc(C)cc3)c3cccc4cccc2c43)cc1	18164275	WKDHXLDQDUCMHF-NBHCHVEOSA-N	518.620	3.074	0	40	KGAB	
Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)cc12	19940896	GNKAXWAHCPUYLY-AREMUKBSSA-N	523.597	3.320	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1	19972958	YDTGTUPVWBZSIZ-AREMUKBSSA-N	529.645	3.468	0	40	KGAB	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1	59838873	YOQRXHVVNCSTCZ-UHFFFAOYSA-N	563.742	3.320	0	40	KGAB	
CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4C(=O)C[C@@]32C)CCO1	70700294	ZXPONUVYXCVYFQ-BTGJCAJUSA-N	643.774	3.486	0	40	KGAB	biogenic
COc1ccc(CN2C(=O)CO[C@H](c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)[C@H]2CO)cc1	72321330	QPBHEXAJRWTVAD-ILBGXUMGSA-N	500.548	3.096	0	40	KGAB	biogenic,in-vitro
CSCC[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12	98006375	GLPSZJCTYPQYIM-IHAGIBJBSA-N	566.683	3.349	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCN(Cc2cc(=O)n3nc(-c4cccc(C)c4)sc3n2)CC1	102349945	RKAUEBSNKATYJH-UHFFFAOYSA-N	546.074	3.295	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	102631227	KQBZBOOFJFXKJC-UQTDQPHJSA-N	567.664	3.407	0	40	KGAB	
O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c(O)c1C(c1ccccn1)c1c(O)n(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O	163565877	BEGXACHLISIRJI-UHFFFAOYSA-N	633.461	3.389	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222473955	IGUZLYGYMFOADA-DEOSSOPVSA-N	572.083	3.263	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222576221	UTNYKXYUNZJNLI-MHZLTWQESA-N	554.688	3.441	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)c(Cl)c3)cc2)c2ccccc2O1	222733087	NSQDEHUHCIWEJV-HSZRJFAPSA-N	546.985	3.495	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223062298	IENGHYQRTCGZPL-HXUWFJFHSA-N	519.664	3.112	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1	223360401	GKBMYNFLPZKAAQ-UHFFFAOYSA-N	545.382	3.471	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	223508222	NTEZNKBAQKQROM-BHDXBOSCSA-N	637.755	3.160	0	40	KGAB	
COc1ccc(OCCNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1	223586703	YOIZTVLRRPPJFR-UHFFFAOYSA-N	514.600	3.411	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223915560	UJGJKBGBQDZGPK-HNNXBMFYSA-N	546.434	3.437	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224989518	YEVYANPIFPPVEM-KRWDZBQOSA-N	529.581	3.424	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225148020	WPVOIEMGDMYTES-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225174583	LKQWLDODYUVYNA-QFIPXVFZSA-N	519.664	3.112	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225624167	NVXWWXDRDACBDP-INIZCTEOSA-N	558.484	3.473	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	260740283	MZWPEKRFKHYTPE-AREMUKBSSA-N	537.638	3.207	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)Oc3ccccc32)cc1	260838397	ROINKDIGOBQDKJ-NSYGIPOTSA-N	510.568	3.300	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1	408548569	IWMSSPICPRCALA-RQZCQDPDSA-N	533.331	3.191	0	40	KGAB	
COc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1	408597770	YBFJZUFRLLZUIR-UHFFFAOYSA-N	567.664	3.281	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C(=O)N1CCOCC1	408693542	ZGCMSYSDCQYGQM-UHFFFAOYSA-N	535.666	3.264	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc(C(=O)O)c3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408884287	UCTBGMSDZKNNCV-JAORQVBISA-N	511.987	3.480	0	40	KGAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)ccc3Cl)C2)cc1OCCn1ccnc1	585281428	JFDUPMVBEHNTGB-UIOOFZCWSA-N	502.011	3.309	0	40	KGAB	
Cc1n[nH]c(C)c1CCC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](C(C)C)NC(=O)C1	643556304	HVAHTTFMJQJKFV-JOCHJYFZSA-N	518.058	3.185	0	40	KGAB	
CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)COc3ccc(S(N)(=O)=O)cc3C)CCO2)C1=O	643556840	OHGKSEWUEDWLCK-SSEXGKCCSA-N	587.739	3.053	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1cccs1	707485	LTQINUYSWPSMNB-CFINBHSISA-N	505.415	3.328	0	40	KGAB	
COC(=O)CC[C@H](NC(=O)[C@@H](CCCCN)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OC	5460870	SGEILDBGNWFJCW-BJKOFHAPSA-N	571.627	3.071	0	40	KGAB	
CC(=O)c1cccc(S(=O)(=O)N2CCC[C@H](c3nc(O)c4nnn(Cc5ccccc5Cl)c4n3)C2)c1	6161921	DMEQHXQDFHTVLC-SFHVURJKSA-N	527.006	3.400	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC	8440623	RMPQUWUWCKBLBD-XOBACGFXSA-N	503.580	3.297	0	40	KGAB	
CCOC(=O)CNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1	8926163	JQSBUFAJOIGBKK-UKTHLTGXSA-N	500.143	3.255	0	40	KGAB	
COc1ccc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCCCC1	13148656	WONVEVHUDXDSLV-NRFANRHFSA-N	521.661	3.052	0	40	KGAB	
Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1	66124399	XHQNKPLHZWHNQL-UHFFFAOYSA-N	529.640	3.093	0	40	KGAB	
COC(=O)/C=C/c1c(C)[nH]c(=O)n([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1=O	85867403	MKSSQIPSMKGBQX-HDPDVOOBSA-N	654.628	3.237	0	40	KGAB	biogenic
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1OC	100309478	MJVNZMQHAKXOSG-QHCPKHFHSA-N	567.624	3.017	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2C)cc1OC	100413142	LHRXGLLMUMMHDH-JIPXPUAJSA-N	535.597	3.405	0	40	KGAB	
COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21	100421087	JUQPCGQBMNDJTC-TVQWTUMOSA-N	504.514	3.362	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222760164	AUGYNNKSLMZFSD-FQEVSTJZSA-N	503.665	3.492	0	40	KGAB	
CNS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)ccc1OC	222902434	RUEJTMJIVBCKNP-UHFFFAOYSA-N	536.031	3.260	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222949362	YPXOXCWKQSDWLM-OAQYLSRUSA-N	510.056	3.448	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCCCO)cc1	223018848	IHWBZXMWWYCWEN-MUUNZHRXSA-N	551.709	3.056	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	223402509	DOPHTSUJENKMQL-QHCPKHFHSA-N	503.665	3.412	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223963233	ZXAOAKCOPROQKN-QGZVFWFLSA-N	568.490	3.277	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224433226	HXISRCZNZDHSOO-FQEVSTJZSA-N	519.664	3.049	0	40	KGAB	
CC[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224580606	WOCMGKFUXVNPKQ-QFIPXVFZSA-N	510.056	3.042	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225232624	VQKBMBUBMXHAHY-RTBURBONSA-N	535.638	3.085	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225679645	NOVKWONAYQDRHD-FQEVSTJZSA-N	519.664	3.192	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1C	226060351	LGRHRZJRUQLDDQ-SANMLTNESA-N	537.638	3.125	0	40	KGAB	
COc1cc([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)ccc1O	245234418	AZTMICGQYOXXIX-TWHVDOMWSA-N	544.651	3.269	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)cc1	408703374	FMGFMTGCRHCULD-SFHVURJKSA-N	575.665	3.451	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)cc1	408705309	BWWMJSZHCBIJEV-UHFFFAOYSA-N	523.677	3.399	0	40	KGAB	
CN(Cc1ccc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1)S(C)(=O)=O	408705899	PVOXWTFHRHSSDS-UHFFFAOYSA-N	507.656	3.391	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	409151691	CWRUCZWDMJSOPN-JDDPAHLESA-N	730.634	3.214	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C[C@@H]4CCCO4)c3C)c(=O)n2[C@H]1c1ccccc1OC	409201809	QDDFCSCIBCIOSM-GSTODIIQSA-N	535.666	3.404	0	40	KGAB	
O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCN(c2ccc(F)cc2)CC1	409388487	KBQZPNITSVTTOV-QGZVFWFLSA-N	510.429	3.338	0	40	KGAB	
CCOC(=O)[C@@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	409398547	BZNSEBXHIHVKIO-DZZSIBQASA-N	506.895	3.152	0	40	KGAB	
Cc1ccc(C(C)C)cc1OCCNC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CCOc2ccccc2C(=O)N1	643580084	KISBTRFXBPBALQ-KYJUHHDHSA-N	644.769	3.476	0	40	KGAB	
CC(C)N1CCN(CC(=O)N2CCOc3ccc(-c4cncnc4)cc3Cc3cccc(c3)C(=O)N(C)CC2)CC1	643581792	AFXCPNRGCCYWBC-UHFFFAOYSA-N	556.711	3.053	0	40	KGAB	
CN(C)c1cccc(OCC(=O)N2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)c1	1615105545	AZEBXVJKWZQKMR-JJZPZGAKSA-N	588.749	3.339	0	40	KGAB	
COC(=O)c1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2cccc(Cl)c2)C(C)C)sc2c1CCC2	3399557	HZDBCPAVDYWJDG-IBGZPJMESA-N	529.036	3.162	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc(C)cc3C)[C@@H](C)C(=O)NC3CCCC3)n2)cc1OC	12701372	IXDRJIMRKKXEEE-IBGZPJMESA-N	506.607	3.455	0	40	KGAB	
COCCn1nnnc1[C@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	13498813	ZKUGZHMQIMBRKT-VWLOTQADSA-N	522.581	3.471	0	40	KGAB	
COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)cc1	33734686	HEMKZHAJLWISPC-QGZVFWFLSA-N	510.403	3.325	0	40	KGAB	
COc1ccc([C@@H](c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(Cc3ccccc3)CC2)cc1	59946792	WNARXHNXZPZCMI-MHZLTWQESA-N	532.670	3.329	0	40	KGAB	
CCOc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CC1	102955423	DHBSMLMMBNYQTF-UHFFFAOYSA-N	528.458	3.375	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Oc2c3c(cc4c5c(c(=O)oc24)CCCC5)CCC(C)(C)O3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	103868598	POHILRBLNVCIBA-DEFVWJLVSA-N	630.643	3.237	0	40	KGAB	
CC[C@H](C)[C@@H]1OC(=O)C(C)(C)[C@H](O)[C@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O	150652881	JIJATTFJYJZEBT-CHKJWEJISA-N	698.766	3.072	0	40	KGAB	biogenic
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)CCCc4ccccc4)C3)cc2)n1	215904194	ZZKSEIFYTSIFEQ-JOCHJYFZSA-N	557.698	3.199	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222821420	KDOJMYSWFYCMSK-HSZRJFAPSA-N	503.665	3.410	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222846001	FBOUPNIBRMLZGR-SFHVURJKSA-N	509.072	3.285	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223224354	OURXPGMRKLNURX-SFHVURJKSA-N	527.062	3.426	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223300274	VNTRFEICWPKVCW-GOSISDBHSA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223509772	QZLALIJYKSGZMR-MHZLTWQESA-N	523.655	3.363	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223859463	BLFKPFYHXIJHGY-CQSZACIVSA-N	530.430	3.042	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224005110	KDYOURFVYMBCQH-HSZRJFAPSA-N	549.690	3.202	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccccc1	224283379	RRSJBXHBBSYZBD-UHFFFAOYSA-N	587.720	3.179	0	40	KGAB	
COc1ccc(OCCNC(=O)CCCN(c2ccc(I)cc2)S(C)(=O)=O)cc1	224723706	OZIPWVYFVQOMDX-UHFFFAOYSA-N	532.400	3.041	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225483867	MFUXWCQJGDNKEB-DENIHFKCSA-N	506.644	3.161	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	225530773	FDCZPDRSTRUDGO-AREMUKBSSA-N	507.656	3.456	0	40	KGAB	
COc1cccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)c1	225614961	ORYZFIGLUOSZCS-UHFFFAOYSA-N	509.650	3.055	0	40	KGAB	
Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)c1	225928305	DTSIRVONZAEDCE-DEOSSOPVSA-N	507.612	3.035	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261040228	YLNAYGJFZBXQHK-UXHICEINSA-N	519.664	3.110	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408984852	NDSJMUGSWUFFNJ-PRWBYUBPSA-N	514.987	3.175	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409391468	ZRDWLUZLZFMAFU-MIOXIQPJSA-N	638.702	3.171	0	40	KGAB	
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](NC)C(C)C)C(C)C	503971902	MFRNYXJJRJQHNW-YVUWPICESA-N	731.976	3.104	0	40	KGAB	
CC(=O)N1CCN(Cc2ccc(OCCn3cc(Cl)cn3)cc2)C[C@@](O)(COc2ccc(C)cc2)C1	585281070	VVMADQGMTNTRQW-MHZLTWQESA-N	513.038	3.398	0	40	KGAB	
Cc1ccc(C(=O)Nc2nc(Cc3ccc4c(c3)OCO4)c(C)s2)cc1S(=O)(=O)N1CCOCC1	3221602	FXLJKIKBCPHCQM-UHFFFAOYSA-N	515.613	3.353	0	40	KGAB	
CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)nc1-c1ccccc1	12583381	GFDVNZIPLPCIFJ-UHFFFAOYSA-N	501.586	3.260	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	13137738	NGQZZPCHYMBWNS-UHFFFAOYSA-N	521.661	3.297	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2cc(C(=O)OCC(=O)N[C@@H]3CCCc4ccccc43)ccc2Cl)C[C@@H](C)O1	16044377	KFIUPJFSEHTTRV-HYFFOGBASA-N	521.035	3.489	0	40	KGAB	
CCCCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccc(Br)c3)CC2)cc1	19799156	HRWDQMJFSMPMDW-UHFFFAOYSA-N	515.452	3.304	0	40	KGAB	
O=C(CCc1nc2ccccc2c(=O)[nH]1)NCCN1C(=O)S/C(=C\c2ccc(OC(F)F)cc2)C1=O	23078391	PMKHKZHRUPQDCN-AQTBWJFISA-N	514.510	3.310	0	40	KGAB	
COc1ccc(CCN(C)C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)cc1OC	32735824	ONAVVVAVOZSSBR-HSZRJFAPSA-N	524.643	3.441	0	40	KGAB	
NS(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)cc1	59852199	MMYCAVUGUSQZOC-UHFFFAOYSA-N	544.438	3.137	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(OC)cc3)S(C)(=O)=O)cc2)cc1	59881521	WJNRGJMWLFZQTG-QGZVFWFLSA-N	533.628	3.298	0	40	KGAB	
Cc1cc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)ccc1Br	60042870	WXWBMIJLRBNGET-UHFFFAOYSA-N	553.460	3.358	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(I)c3)c(=O)n2[C@@H]1c1ccccc1	107839597	HLHRHXBJZKMAGW-JKALPCAWSA-N	546.386	3.021	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)n1	216436230	JHZDAEXEXFRZSF-UHFFFAOYSA-N	531.660	3.388	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222843899	NJNHCTBEMTYDPG-AWEZNQCLSA-N	535.972	3.297	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	222963483	HVFLCHKTLWJNNP-LJQANCHMSA-N	573.618	3.485	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	224002652	VIYMBPYYBIKSEK-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
Cc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	224284777	FXAQMAHCFPFERC-UHFFFAOYSA-N	571.721	3.478	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1	224406902	QHVHLRITQLFSSS-UHFFFAOYSA-N	549.715	3.235	0	40	KGAB	
CCOc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccccc2)cc1	224709402	LBCJMIDXAAJSIC-UHFFFAOYSA-N	523.655	3.429	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224922042	QUBNGJNGLAPQAB-JOCHJYFZSA-N	507.628	3.180	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225051791	QUEVPKASLWBABI-GOSISDBHSA-N	513.582	3.457	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225532409	TZJIYNQQTCBEMY-RUZDIDTESA-N	511.619	3.286	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225731867	GVUGIUPCBWBNIF-XMMPIXPASA-N	501.649	3.296	0	40	KGAB	
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(N(C)C)cc1	245228734	DOHQHOWTYQATKV-SPTLRSEESA-N	527.668	3.085	0	40	KGAB	
Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CN(Cc3c(C)nn(C)c3C)CCO2)cc(C)c1Cl	257207942	BJZZLBQKPUAFIH-MHZLTWQESA-N	519.086	3.331	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260754907	RHJCJISWTUUPDZ-QGZVFWFLSA-N	587.480	3.008	0	40	KGAB	
O=C(CN1C(=O)S/C(=C\c2cn(CCOc3ccc4c(c3)OCO4)c3ccccc23)C1=O)N1CCOCC1	409129128	QWJSAZBOOWMCTM-CFRMEGHHSA-N	535.578	3.344	0	40	KGAB	
COc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1Cl	409183656	FJEQWTKSDWZGHL-JOCHJYFZSA-N	550.058	3.051	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2F)c1	409378051	MUPYMSUGTRUSGR-YADHBBJMSA-N	511.458	3.317	0	40	KGAB	
COc1ccccc1CNC(=O)[C@H](OC(=O)c1cccc(C)c1)[C@@H](OC(=O)c1cccc(C)c1)C(=O)O	409381260	FTIFBBZNBLJEIC-DNQXCXABSA-N	505.523	3.464	0	40	KGAB	
CCc1nccn1CCOc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(F)cc3)C2)ccc1OC	585281184	XENUKIKMLIOFKC-LJAQVGFWSA-N	540.636	3.146	0	40	KGAB	
CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccc(C)n(C)c3=O)CCO2)C1=O	643556512	MMPPWAMLYXFZAL-LJAQVGFWSA-N	509.647	3.339	0	40	KGAB	
O=C1CN(Cc2ccccc2)Cc2ccccc2OCC=C[C@H]2CN1CC[C@H]2CC(=O)N1CC[C@@H](O)C1	958317852	SZLIFYINXOBZPZ-OHSXHVKISA-N	503.643	3.085	0	40	KGAB	
CN1C(=O)N[C@@H](c2ccc(O)cc2)C2=C1CN(c1ccc(N3CC4=C(C3=O)[C@H](c3ccc(O)cc3)NC(=O)N4C)cc1)C2=O	1425499	CTBXRKCFBZGCOB-NSOVKSMOSA-N	592.612	3.092	0	40	KGAB	
COc1ccc(S(=O)(=O)O)cc1[C@H]1c2c(C)nn(-c3ccccc3)c2NC(=O)[C@H]1NC(=O)c1ccccc1	3254265	FHJSLFXXXVJSET-ZEQRLZLVSA-N	532.578	3.319	0	40	KGAB	
O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc1-2	8398644	FMYVNHQMJBRRJL-VMPREFPWSA-N	620.705	3.206	0	40	KGAB	
CCOC(=O)CSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)s1	10381774	SMQQZGUIZVGGNL-UHFFFAOYSA-N	505.043	3.274	0	40	KGAB	
Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(CC(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	12709442	IUWHWDILDOJMJE-UHFFFAOYSA-N	527.647	3.265	0	40	KGAB	
Cc1ccc(S(=O)(=O)NC(=O)OC2CCC(OC(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1	16310230	LNPGCAOJVNILDB-UHFFFAOYSA-N	510.590	3.145	0	40	KGAB	
CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	32990918	NULMWZPDNZEAPQ-OAQYLSRUSA-N	510.081	3.033	0	40	KGAB	
CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1	38140488	NXUOUZFSIKKYOH-FQEVSTJZSA-N	543.596	3.488	0	40	KGAB	
NS(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1	59837618	QNDCQIKAKCYRRT-UHFFFAOYSA-N	542.466	3.148	0	40	KGAB	
CC(C)C[C@H](C(=O)NCCCCNC(=O)[C@@H](CC(C)C)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O	96022165	AKUVOYXIRQRYKX-CLJLJLNGSA-N	574.678	3.421	0	40	KGAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)sc2c1CCN(CC)C2	97963398	WZGNOOHNXJERLI-UHFFFAOYSA-N	578.713	3.018	0	40	KGAB	
CCN(C(=O)COC(=O)CCCOc1ccc(Cl)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	97982425	OEVLMDSGBUJPBD-UHFFFAOYSA-N	549.411	3.229	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@@H]1c1ccc(O)c(OC)c1	101579932	MRBOTOTXYMDKAF-UUALVTFQSA-N	581.650	3.430	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)cc1	108875851	IKONVAASLXNQBH-UHFFFAOYSA-N	530.466	3.028	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c2ccccc2OC)cc1	216007419	LGQRGUAXCJFSAO-UHFFFAOYSA-N	589.692	3.331	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222722199	KHGVMXDBZJGGDR-CQSZACIVSA-N	512.415	3.081	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222819870	XOAXADVNSLEMSE-QGZVFWFLSA-N	529.581	3.424	0	40	KGAB	
COc1ccc(N(CC(=O)NCCOc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1OC	223586385	KPTYLEBOFLCBNY-UHFFFAOYSA-N	514.600	3.411	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223610371	WVAOAJVLGBIXAY-XMMPIXPASA-N	531.675	3.386	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223946285	DGUWNYQLCFWDIW-QGZVFWFLSA-N	510.454	3.159	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223968691	LTLSLBPEXGLABA-QHCPKHFHSA-N	507.628	3.324	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224579497	GTWYJUGMKVFJTL-VWLOTQADSA-N	531.675	3.336	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224606987	ISWGXIRJAPGPJP-QHCPKHFHSA-N	533.691	3.358	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224876770	QENVTRBAPYZWGZ-LJQANCHMSA-N	535.638	3.087	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225538801	YUPFSBGYQLOLHS-VWLOTQADSA-N	529.609	3.425	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225587161	DDHYIVFVASGKHV-VWLOTQADSA-N	529.609	3.425	0	40	KGAB	
O=C1CN(Cc2ccc(F)cc2)Cc2ccccc2OC/C=C\[C@H]2CN1CC[C@H]2CC(=O)N1CC[C@@H](O)C1	253403999	QTWIPACFFYKREC-LMBMUJHMSA-N	521.633	3.225	0	40	KGAB	
C[C@H]1C[C@@H]2O[C@]3(O[C@H]2C(C)(C)O)[C@@H]1[C@@]1(C)CC[C@@H]2[C@H](CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]24C)[C@@]1(C)[C@H]3O	253593467	GLLZLDSGWZPONU-ODKWPGNISA-N	622.840	3.367	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260823916	XKORPAISSFTYKK-QGZVFWFLSA-N	523.602	3.216	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	260961095	LCICSMDZAKEVEO-QPPBQGQZSA-N	502.681	3.330	0	40	KGAB	
O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408596165	RKLFOOSOMIOANT-XMMPIXPASA-N	586.508	3.412	0	40	KGAB	
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)cc1	408823448	DIAGHXLKWGYGPR-AGIMELGASA-N	648.475	3.183	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034756	OAYCTTUZCQMPNS-ZIPXEUHISA-N	597.690	3.188	0	40	KGAB	
Cn1cnnc1[C@H]1CCCCN1C(=O)CN1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1	643554728	LOWCIZKYINGBTN-XMMPIXPASA-N	522.694	3.263	0	40	KGAB	
O=C(CN1CCCCCCOc2ccccc2N(CC(=O)N2CCC[C@@H](CO)C2)c2cncc(c2)C1=O)N1CCC[C@@H](CO)C1	643585268	USCXPRGTLYQLQB-KAYWLYCHSA-N	621.779	3.077	0	40	KGAB	
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)SCCCCCCN	1772768811	GRWPLYITJSUPHS-RMTZWNOUSA-N	589.828	3.232	0	40	KGAB	
CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O	1857777434	LPATWVFSBNDSHR-CQSZACIVSA-N	560.007	3.443	0	40	KGAB	
Cn1c([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)nc2ccccc21	1341909	NBLXBEUZRNDHKN-LGGPFLRQSA-N	581.633	3.112	0	40	KGAB	
O=c1nc(C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)[nH]c2c1nnn2Cc1ccc(F)cc1	6161791	UQLGOEDCJGSDTE-UHFFFAOYSA-N	536.511	3.289	0	40	KGAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(OC)cc2)C(=O)Cn2nnc3ccccc32)cc1	6973488	NPKQLEQKUVKCKH-SVEHJYQDSA-N	571.634	3.292	0	40	KGAB	
COc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(O)cc4)CC3)c(=O)[nH]c2cc1OC	20080658	FHPMZTFFPXFONQ-AREMUKBSSA-N	531.617	3.264	0	40	KGAB	
C[C@@H](c1nc(N2CCOCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	22053274	JSNUAGGSXZBNPC-SFHVURJKSA-N	502.040	3.187	0	40	KGAB	
CCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(CCCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O	33937301	OVRNLADIDDDIRU-FTJBHMTQSA-N	537.709	3.376	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C[C@@H]3CCCO3)cc2c1	57607466	FDSGXQFTODQAFS-QFIPXVFZSA-N	502.575	3.242	0	40	KGAB	
COc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC	59931216	XMFNTVLACKQULU-UHFFFAOYSA-N	585.654	3.496	0	40	KGAB	
CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)cc2)CC1	100371152	VIPMASFFXFNKJP-UHFFFAOYSA-N	531.885	3.311	0	40	KGAB	
COCCNC(=O)c1ccc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1	100850089	BUBNOLNLTLVJRH-UGKGYDQZSA-N	576.650	3.126	0	40	KGAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)Nc4ccc5c(c4)OCO5)N4C=Cc5ccccc5[C@@H]4[C@@H]3C2=O)cc1	101592873	UOCJTMWUBLXYND-CWTOASCOSA-N	537.528	3.495	0	40	KGAB	
CCCCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=CC=NN4[C@H](C(=O)c4ccc(OC(C)=O)cc4)[C@@H]3C2=O)cc1	103122689	NRTHGKVIDOLOJW-LIONHTAISA-N	529.549	3.166	0	40	KGAB	
CCOc1ccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(=O)(=O)c2ccccc2)cc1	113634770	ZVDZKLPXSPSEBA-UHFFFAOYSA-N	557.694	3.122	0	40	KGAB	
C=CCN(CC=C)[C@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCCS[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)O	138093548	CZRZYRKTYLLLRL-OCBJUFRSSA-N	638.831	3.170	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)cc2)n1	215961663	WOEAQLHTMHPUKE-UHFFFAOYSA-N	543.549	3.009	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	222592174	BHGWXRGFCSJDLA-IBGZPJMESA-N	543.617	3.202	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)c2ccccc2O1	222779960	FQYQDFTXERPIJS-VWLOTQADSA-N	522.579	3.092	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223062462	ZAFZCKGODCNXAW-HXUWFJFHSA-N	519.664	3.112	0	40	KGAB	
Cc1ccccc1OCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223858606	YFOQXJYBRKUBLS-UHFFFAOYSA-N	500.548	3.296	0	40	KGAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224298020	NXNVWLQWJGKZDX-UHFFFAOYSA-N	561.657	3.001	0	40	KGAB	
Cc1ccccc1CN(C(=O)CCN1C(=O)c2ccccc2S1(=O)=O)[C@H](C)C(=O)NC1CCCCC1	224699678	MDTZKIKTJYCGQO-HXUWFJFHSA-N	511.644	3.396	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224952988	CYQZOJMMGDFEOB-QHCPKHFHSA-N	533.691	3.092	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225264797	FBAWSQYODRMQTB-CABCVRRESA-N	526.442	3.470	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C(=O)NC4CCCCC4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)c1	231619757	YWMHZVGITHZNFN-BAZNRXPUSA-N	507.631	3.298	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260880019	BVCHHASIBDDNCK-RTWAWAEBSA-N	503.665	3.410	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	261108894	XIBWVGUUZGCWTJ-OALUTQOASA-N	507.628	3.241	0	40	KGAB	
Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)cc1	408658893	RURITZHUIDLYJB-OAHLLOKOSA-N	522.783	3.395	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408769543	NQWCIULYNPKPGK-QJWUKVPRSA-N	601.475	3.349	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@H]1c1cccs1	408862149	CVCPEYAGKYVLCY-OBHPCNEJSA-N	522.446	3.281	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cc(OC)ccc2OC)c1	409370884	VERWVNWVYQBSEL-RPWUZVMVSA-N	553.520	3.195	0	40	KGAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(F)c(F)c(F)c3)C2)ccc1OCCn1cc(C)cn1	585285257	DEYSTAGJYHQUGW-AHWVRZQESA-N	521.536	3.073	0	40	KGAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccnn2C(C)C)CC(=O)N1	643558927	HGJDLKHQBJRHHK-FQEVSTJZSA-N	504.031	3.303	0	40	KGAB	
Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1	883768	AORAGBQSSRTANV-UHFFFAOYSA-N	541.577	3.253	0	40	KGAB	
COc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	2342590	SZUDIVQQUFQPBY-UHFFFAOYSA-N	515.642	3.306	0	40	KGAB	
COc1cc([C@H]2c3cc4c(cc3[C@@H](OC(=O)c3ccc[n+](C)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	4777991	NCXMVEKAMNDDND-YIBJGCDOSA-N	534.541	3.098	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc3ncccc3c2)cc1OC	6162716	GEFCYDXZWGUNIU-CLOONOSVSA-N	590.662	3.073	0	40	KGAB	
CC[C@H](NC(=O)Cc1c(C)c2ccc(OC)c(C)c2oc1=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O	8790336	UOBJQMIMYDLHEC-SFTDATJTSA-N	528.989	3.321	0	40	KGAB	biogenic
C[C@@H](OC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	12537463	VCZBQBBJZYWIEB-GOSISDBHSA-N	519.583	3.369	0	40	KGAB	
CCOc1cc(C(=O)OCC(=O)Nc2c(Cl)cccc2Cl)ccc1OCC(=O)N1CCOCC1	12539198	JTDACJWOHJAZFG-UHFFFAOYSA-N	511.358	3.425	0	40	KGAB	
COc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4OC)CC3)c(=O)[nH]c2cc1OC	20084171	PGQGOZPIKMKZIZ-VWLOTQADSA-N	533.633	3.207	0	40	KGAB	
COc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)CC1	67890389	KNOYTEFJQKNFEF-QNRWOPMTSA-N	553.650	3.287	0	40	KGAB	biogenic,in-vitro
CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712384	WYUAOZWPLYOBBN-KUXNCQQFSA-N	533.588	3.335	0	40	KGAB	biogenic
COc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(C)cc2)cc1N(C)S(=O)(=O)c1ccccc1	95117007	JGARJEDUNAOIFR-UHFFFAOYSA-N	517.629	3.136	0	40	KGAB	
COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	97945725	REHMGUODVDRZCR-UHFFFAOYSA-N	535.594	3.425	0	40	KGAB	
O=C(NCCCCCCNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	100935015	XYTCFKOBRRPWFH-UIOOFZCWSA-N	576.654	3.500	0	40	KGAB	
O=C(CCCCCn1c(SCC(=O)NC[C@H]2CCCO2)nc2cc3c(cc2c1=O)OCO3)NCc1ccc2c(c1)OCO2	102755809	CFLSXPLEWGFXJJ-HXUWFJFHSA-N	610.689	3.118	0	40	KGAB	
CC(=O)CCc1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)cc1	103003291	XOMYULVJAZRGSK-FQEVSTJZSA-N	604.361	3.479	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H](C)C(=O)NC[C@H]2CCCO2)cc1	222952232	TVSSGVGQGCJMNE-ATIYNZHBSA-N	557.713	3.125	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223077576	CCXBLPPEZIYQNX-HHHXNRCGSA-N	586.110	3.126	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223798002	CGLYQSWMQHHONX-HXUWFJFHSA-N	555.628	3.346	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223892797	OMQDOMBEBKFIOX-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223989089	KLWYBOODUKRHQM-NRFANRHFSA-N	629.732	3.478	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225379880	QAOPGPJZAIQZPF-HSZRJFAPSA-N	547.674	3.304	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	225667674	MUSODGFNGCWUFU-SFHVURJKSA-N	522.067	3.498	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)Cc2ccccc2)cc1C	226046465	KKASOXAQWDFIGF-UHFFFAOYSA-N	545.683	3.392	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C)n2C	245228062	ATAMOSSHEZJBPU-QWFCFKBJSA-N	506.669	3.021	0	40	KGAB	
CCN1C[C@@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@]34[C@H]2[C@H](OC)[C@]2(OCO[C@]25C[C@@H](OC)[C@@H]2C[C@@H]3[C@@H]5[C@H]2OC)[C@@H]14	257466091	KOWWOODYPWDWOJ-KHQARSQFSA-N	694.822	3.055	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)c1	408545230	ZVCGBUSIJAUATC-UHFFFAOYSA-N	560.032	3.057	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccccc4OC)CC3)C2)cc1C	408558052	IEWYHBAXEVZZHS-OAQYLSRUSA-N	501.649	3.152	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(O)c(OC)c4)c(=O)n32)cc1OCC	408933659	JSYGHKBPMQZITF-PBDXZUMESA-N	545.013	3.183	0	40	KGAB	
Cn1c2c(c(=O)n(C)c1=O)CCC(c1ccc(OCCCCCOc3ccc(C4=Nc5c(c(=O)n(C)c(=O)n5C)CC4)cc3)cc1)=N2	524732986	IPMJQMQXILFVSG-UHFFFAOYSA-N	638.725	3.244	0	40	KGAB	
COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1	1835556	OIMUJIIKDJVCFT-XMMPIXPASA-N	566.607	3.310	0	40	KGAB	biogenic
COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@H](O)c4ccccc4)CC(=O)N32)cc1	2092613	QJIPBLDBFJECMF-PNIUZAESSA-N	509.562	3.373	0	40	KGAB	biogenic
CCn1cc(C(=O)OCC(=O)Nc2ccc(Br)cc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	2274512	JPBQFBARFYKRLT-UHFFFAOYSA-N	545.409	3.470	0	40	KGAB	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)c3ccc[n+](C)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	4777993	NCXMVEKAMNDDND-QNMIOERPSA-N	534.541	3.098	0	40	KGAB	
CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccc(F)cc1	6511815	SGHXMENPRPGIRG-AREMUKBSSA-N	569.682	3.323	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	10334661	NKBRDHCOTALVJT-UHFFFAOYSA-N	514.984	3.337	0	40	KGAB	
COc1ccc(C2=NN(C(=O)COC(=O)CNS(=O)(=O)/C=C/c3ccccc3)[C@@H](c3ccco3)C2)cc1	12542107	GUANODDXOWZYSW-SERSOLAASA-N	523.567	3.099	0	40	KGAB	
CSCC[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O	12886304	GOGBISIOENUUHM-RTWAWAEBSA-N	533.691	3.269	0	40	KGAB	biogenic
O=C(Cc1ccccc1)Nc1ccccc1C(=O)OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	13137978	YYNKNMRERBJLCX-QHCPKHFHSA-N	520.607	3.241	0	40	KGAB	
CC(=O)N[C@@H](Cc1ccccc1C)C(=O)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	13565757	FGRBWGHRXUVNTG-QFIPXVFZSA-N	511.566	3.031	0	40	KGAB	
Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1S(=O)(=O)N1CCCCCC1	15315976	XEZJCEQYQNHCGV-IBGZPJMESA-N	513.616	3.323	0	40	KGAB	
CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1	20081448	YUMDRLIVYQYWSX-UHFFFAOYSA-N	513.685	3.404	0	40	KGAB	
CC1=NN(c2ccccc2)C(=O)[C@]1(C)NS(=O)(=O)c1ccc2oc3cc(-n4cnnn4)ccc3c2c1	20436316	IFNCGAPLNJDIPK-XMMPIXPASA-N	501.528	3.021	0	40	KGAB	
CCC(=O)c1ccc(OC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1	23473148	DGDPDXKGMAUFMM-QHCPKHFHSA-N	515.610	3.086	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)N[C@H]3CCCC[C@@H]3C)ccc2Cl)C[C@@H](C)O1	34868194	OENMYQFODNMISZ-WNSDDWSPSA-N	501.045	3.378	0	40	KGAB	
Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(C)(=O)=O	59924815	FENLIACXPVIHOV-UHFFFAOYSA-N	538.051	3.424	0	40	KGAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2ccc4c(c2)OCO4)N2C=Cc4ccccc4[C@@H]32)cc1	101184145	UOCJTMWUBLXYND-XUJYPJAKSA-N	537.528	3.495	0	40	KGAB	
COc1ccccc1CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222862936	DDVKDIWQRHLPHX-NRFANRHFSA-N	541.645	3.330	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223299722	PSRCKOFASLNYRM-LJQANCHMSA-N	546.473	3.330	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260733855	KXVOVPNYJJPTGP-QGZVFWFLSA-N	540.480	3.166	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260873155	BFJZRAKMZNUJOV-KNQAVFIVSA-N	519.664	3.192	0	40	KGAB	
O=C(NCCCN1CCOCC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1	408582792	XTXIYCZPZHXVIF-KRWDZBQOSA-N	519.429	3.437	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409029847	CPIKWMPNKYYSKN-RNECYNAXSA-N	580.659	3.066	0	40	KGAB	
Cn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1ccc(I)cc1	409170901	XBDGJPCFGZYLIL-UHFFFAOYSA-N	521.384	3.009	0	40	KGAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccc3c(c2)OCO3)CC(=O)N1	643558938	HJSINCUQCRKOCR-FQEVSTJZSA-N	515.994	3.254	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1	3228937	VSLCFLRKTWCILJ-POLXVDLBSA-N	540.642	3.099	0	40	KGAB	
COc1cc(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)cc(OC)c1	4236816	GJVQCXQHRPFZBP-PUHAEKNKSA-N	548.677	3.180	0	40	KGAB	biogenic,in-vitro
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(O)cc2)cc1	6600974	QKBDCFWCFHGQSX-QFIPXVFZSA-N	523.615	3.375	0	40	KGAB	
CC(C)CN(C(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCC1)[C@H]1CCS(=O)(=O)C1	8684887	IPMFSNQGWOFTEH-NRFANRHFSA-N	538.732	3.446	0	40	KGAB	
COc1cc([C@@H](Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)C(=O)NC(C)(C)C)cc(OC)c1OC	12714598	SUYJMRMZEFWSJY-AUSIDOKSSA-N	535.663	3.238	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1ccccc1Cl)N(CCN1CCOCC1)C(=O)Cn1nnc2ccccc21	20109329	RECPXYOIIZOVNM-VWLOTQADSA-N	527.069	3.292	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4cccc(OC)c4)CC3)cc2c1	22866457	GSFMBFOEZGFOKP-NAKRPHOHSA-N	543.672	3.172	0	40	KGAB	
COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)cc1	33623313	AJSXEBIHZVMQIZ-MRXNPFEDSA-N	510.403	3.325	0	40	KGAB	
O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2F)CC1)Nc1ccc(Oc2ccccc2)cc1	59780963	ZJKLKHXXQRQGPV-MHZLTWQESA-N	545.615	3.096	0	40	KGAB	
NS(=O)(=O)c1ccc(CNC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	59837731	RDHLWXBOZJJHDI-UHFFFAOYSA-N	586.917	3.257	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1OC	100309745	JYWQCCOTZWPPEQ-UUOWRZLLSA-N	567.668	3.142	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)COc1ccc(C2SCCCS2)cc1	102904199	QNXVMJQBIZFAAM-UHFFFAOYSA-N	540.685	3.375	0	40	KGAB	
Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc12	103101485	LPZAZWQMGVHXOC-UHFFFAOYSA-N	540.623	3.212	0	40	KGAB	
C[C@H](O)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCOCCO	150345004	OQHHASWHOGRCRC-ZETCQYMHSA-N	627.902	3.440	0	40	KGAB	
CCOc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1OC	205691423	UBXILJXUTQXSQA-UDWIEESQSA-N	500.529	3.321	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)c(C)c1	222817423	GEBRTUCHQMKNHO-UHFFFAOYSA-N	503.650	3.098	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	224296874	LTBOPNXWCLPUBX-UHFFFAOYSA-N	557.694	3.413	0	40	KGAB	
C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224333075	RRCZVYLCOSOLHG-MRXNPFEDSA-N	564.513	3.128	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224943749	NHLPDSVZZUIDFC-IBGZPJMESA-N	545.658	3.056	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225223358	WKTPKOKGBLHMIS-RTBURBONSA-N	507.628	3.241	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(OC)c1	225716835	LMIZLUYPJOYFPG-SFHVURJKSA-N	584.533	3.422	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225724327	VBSMUKCNKQAEQH-GOSISDBHSA-N	571.513	3.391	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260764526	UKRXGEUMVSVZBN-MRXNPFEDSA-N	514.019	3.196	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260989053	NASKGPWRUNHNCM-LJQANCHMSA-N	519.639	3.467	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)ccc1Br	408652671	GNPOKVJTPZVDMG-CQSZACIVSA-N	508.756	3.086	0	40	KGAB	
CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(C(=O)OC)cc3)n2CC)cc1	409151344	BICPOMLJAOEHDE-QGZVFWFLSA-N	525.631	3.462	0	40	KGAB	
CCOC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2cccc(OC)c2)[C@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409383640	YTVFBPJXYFSKNP-RPWUZVMVSA-N	565.531	3.355	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3OCc3cccc(C(=O)O)c3)C2=O)o1	409399577	JQWFRAGFIARBRW-XDHOZWIPSA-N	506.467	3.445	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OC)c(OCCCn3ccnc3C)c2)C[C@](O)(COc2cc(F)cc(F)c2)C1	585273259	BLJQJQAXAMVGCN-SSEXGKCCSA-N	588.652	3.048	0	40	KGAB	
CC(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)c3ccccc3)[C@H](C)C[C@]2(O)[C@H](OC(C)=O)[C@@]2(C)[C@@H]3CC(C)(C)C(=O)[C@@H]3C[C@@]1(OC(C)=O)[C@@H]2OC(C)=O	1772591330	TUNAWLSSRDOJBO-FCCPYDTOSA-N	656.725	3.351	0	40	KGAB	
CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@]12C	2060999616	RAQNTCRNSXYLAH-WSBXOXSSSA-N	638.883	3.296	0	40	KGAB	
COC(=O)c1c(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@@H](C)C2	1917132	XSGPRBYKWVLBIO-SZNDQCEHSA-N	512.584	3.462	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C\c3ccc(C(=O)OC)cc3)c2=O)=N1	2177432	NIRBBDITDAUZTA-FCKOQQNDSA-N	520.607	3.374	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1	2654913	SDGXLNGBIYFBMF-UHFFFAOYSA-N	501.011	3.100	0	40	KGAB	
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN=C1SCc1cccc(C(F)(F)F)c1	11757731	RPOACTRIFRVGQF-UHFFFAOYSA-N	513.563	3.472	0	40	KGAB	
COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)Nc1sccc1C(N)=O	13130312	SDMAHRIQMZSPNX-UHFFFAOYSA-N	513.915	3.105	0	40	KGAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(OC)cc2n2nnnc12)N1CCN(c2ccccc2)CC1	13513752	RFZDJKYFTPJKIF-XMMPIXPASA-N	512.622	3.329	0	40	KGAB	
CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(c2c(Cc3ccccc3)c(C)nc3ncnn23)CC1	17433880	ZXQLBHIXIYLZBM-SANMLTNESA-N	547.610	3.134	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2)C(=O)CNC(=O)c2ccco2)cc1OC	38145976	QXEKFOOGYJUBDJ-AMGIVPHBSA-N	535.597	3.092	0	40	KGAB	
O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2c1nnn2Cc1cccc(F)c1	38145985	JEVTVXRUASDETD-UHFFFAOYSA-N	536.511	3.289	0	40	KGAB	
COCCN(CCOC)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O	67898923	RIMPQGVEKYGCST-PHCNURHLSA-N	502.696	3.295	0	40	KGAB	biogenic,in-vitro
C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NCc1ccc2c(c1)OCO2	70701601	WGQJDHGVFDLOAU-DIJZJMTMSA-N	522.561	3.188	0	40	KGAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(I)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	100534251	GJPHNSJVPOIYTK-JUTHHCEFSA-N	620.465	3.429	0	40	KGAB	
CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)nc2c1	102934847	GKRMBVHJTBQULZ-UHFFFAOYSA-N	560.075	3.027	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)N(C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)c2ncccn2)cc1	102946868	XWMNXXCUPQNDRV-UHFFFAOYSA-N	573.697	3.025	0	40	KGAB	
C[C@H](C(=O)NCc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222860005	SKOSUOCOPFXGQL-OAQYLSRUSA-N	511.619	3.321	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1	224414756	SIDDJBMCEVHBJD-JOCHJYFZSA-N	503.640	3.408	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225106411	ZSQRZRMQKXCLTM-VQTJNVASSA-N	519.664	3.110	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225201696	NRTYQCSPDPCVLS-DLBZAZTESA-N	506.024	3.207	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCSc2nc(C)n[nH]2)c(C)c1	226041339	VABSGIKOIJCBPZ-UHFFFAOYSA-N	501.678	3.180	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1Cl	260740205	MCOOZTXAXCGNOS-RUZDIDTESA-N	558.056	3.122	0	40	KGAB	
O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1	408677123	AJKZFZRHFFXXIB-HXUWFJFHSA-N	520.051	3.429	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409107645	SGKSFRXRUKCJOW-OXIKZWMZSA-N	563.676	3.054	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(F)cc3)C2)cc1OCCCN1CCCCCC1=O	585280534	PFAOQXGKIMUMOE-WJOKGBTCSA-N	571.690	3.480	0	40	KGAB	
NC(=O)C1CCN(CC(=O)N2CCC3(CCCCc4ccccc4OCCN(Cc4cccnc4)C3)CC2)CC1	643569768	DAQIDYVAQBPYAF-UHFFFAOYSA-N	547.744	3.495	0	40	KGAB	
COc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NCc3ccc(Cl)cc3Cl)c(=O)c3ccccc32)cc1	1889303103	YKCBLNPLVKXUDK-UHFFFAOYSA-N	541.391	3.434	0	40	KGAB	
C[C@@H](CC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	2061000458	UNCMRQFSKAVFQU-MOJCFEBYSA-N	638.883	3.296	0	40	KGAB	
Cn1c([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)nc2ccccc21	1341905	NBLXBEUZRNDHKN-PBBNMVCDSA-N	581.633	3.112	0	40	KGAB	
CCOC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21	2068174	ODQYFUXNJBTGBK-OTXOEQGISA-N	519.189	3.455	0	40	KGAB	
CC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(O)c1	6074871	PAIFQEQKNOPICC-SFHVURJKSA-N	501.996	3.486	0	40	KGAB	
CC(C)CCNC(=O)[C@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6134618	JFFJIDQYWGMMTR-OFNKIYASSA-N	514.627	3.452	0	40	KGAB	
COc1ccc(-n2cnnc2SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1	8688006	LYXQPTQCZFQRJL-UHFFFAOYSA-N	501.634	3.490	0	40	KGAB	
CCOC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)C2(C(=O)OC3(CCCC3)OC2=O)[C@H]2c3ccccc3C=NN12	8739275	ACCXFIARLJRVLD-DNVJHFABSA-N	504.539	3.472	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3N(C)S(=O)(=O)c3ccc(C)cc3)CC2)cc1	10288270	PRYQMPNEGHEPSL-UHFFFAOYSA-N	527.668	3.275	0	40	KGAB	
COc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cc(C)ccc4C)CC3)c(=O)[nH]c2c1	20080311	QYLQWILLNSKGJU-YIXXDRMTSA-N	529.645	3.231	0	40	KGAB	
O=C(/C=C/c1ccc(Cl)cc1)NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1	35351378	YOPSLMVOCQSPLU-FPYGCLRLSA-N	516.023	3.321	0	40	KGAB	
CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccc(F)cc4)C3)s2)cc1	38139077	IMMPHMUQDCHOQU-CQSZACIVSA-N	528.591	3.358	0	40	KGAB	
O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	59837708	YTIRZDQCUHVSHZ-UHFFFAOYSA-N	596.102	3.007	0	40	KGAB	
CCOc1cccc(CNC(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)c1	67338525	BHGCYAYIIOEKIJ-UHFFFAOYSA-N	525.675	3.359	0	40	KGAB	
Cc1cccc2c1NC(=O)[C@]21N[C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	101407745	WSXZPVHUALPJIT-XDEUOAMESA-N	534.572	3.415	0	40	KGAB	
CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	110175870	OYXGZNBJIOWKCV-SFHVURJKSA-N	534.436	3.263	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	222878788	QRYHVFQKZRKVGX-QFIPXVFZSA-N	523.655	3.486	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222888341	MFBXMICBTKKCCR-SFHVURJKSA-N	535.638	3.433	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223003856	AFWSYKRHXWCQCT-OAHLLOKOSA-N	560.898	3.431	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224047915	HUIYZSGQMDXLHM-HSZRJFAPSA-N	533.691	3.236	0	40	KGAB	
COc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3OC)cc2)S(C)(=O)=O)cc1OC	224733497	ZMSAPFDAGDVVBL-UHFFFAOYSA-N	514.600	3.487	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225568293	UYYVEIZUMIMASY-RUZDIDTESA-N	533.650	3.306	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225582332	IFYVGPCFHJVGSV-INIZCTEOSA-N	528.444	3.296	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225637147	HCPOBBDNBCYDHJ-VWLOTQADSA-N	561.079	3.478	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260737231	LNQNEYAPQGQBGH-OAQYLSRUSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(OC)c1	260931855	LMIZLUYPJOYFPG-GOSISDBHSA-N	584.533	3.422	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	408725751	JOJZECXXADHSIL-AQIZGWBQSA-N	538.622	3.223	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OCC	409070722	ORLNKZTZLLXAQH-ZRRZQRFHSA-N	563.366	3.230	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409386433	FHXKYWCUQSUAHO-TXTDGAROSA-N	611.676	3.240	0	40	KGAB	
COCC(=O)N1CCN(Cc2cccc(OCCCn3nc(C)cc3C)c2)C[C@@](O)(COc2ccc(F)c(F)c2)C1	585275064	VEZOGSOXXRHDCE-PMERELPUSA-N	572.653	3.348	0	40	KGAB	
O=C1CN2CCN(S(=O)(=O)c3cccc(Cl)c3)C[C@@H]2COc2ccc(-c3cccnc3F)cc2N1	1772594462	BXRJXMDNRVKKMY-GOSISDBHSA-N	516.982	3.247	0	40	KGAB	
O=C1N[C@H]2CCN(CC(=O)N3CCCCCC3)C[C@@H]2CC=CCC2(CCOCC2)C(=O)N[C@H]1Cc1ccccc1	2037879406	VCBTYPPLLLWIES-KCHLEUMXSA-N	550.744	3.070	0	40	KGAB	
CC[C@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccccc3OC)C(=O)N12	2968521	NCJHRQWPIYJBIT-OXJNMPFZSA-N	507.616	3.008	0	40	KGAB	
C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C1	3248997	BXXJYUILSUNPQW-GOSISDBHSA-N	523.611	3.176	0	40	KGAB	
CC(C)CCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	13031104	OYSQPBGOMLHECU-AREMUKBSSA-N	500.559	3.492	0	40	KGAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccc(I)cc3C)n2C)cc1	59192678	QYCOBOGWOMXAAF-UHFFFAOYSA-N	565.437	3.326	0	40	KGAB	
COC(=O)c1cc(NC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2)S(C)(=O)=O)cc(C(=O)OC)c1	59930555	SSLIAYVCHQJICY-UHFFFAOYSA-N	556.593	3.496	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1	100095331	FMLRCHWDZIRTDQ-RUZDIDTESA-N	543.667	3.453	0	40	KGAB	
COc1ccc(CCN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(C)o2)cc1OC	100284028	CMEXJANZTRYTSP-VWLOTQADSA-N	577.663	3.485	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Br)c1OCC(=O)OC	205781543	FBFQIZCZRHRUSO-OVCLIPMQSA-N	516.366	3.388	0	40	KGAB	
CCN(c1ccc(OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1)S(=O)(=O)c1ccccc1	216515415	ZMEXFMMWHGNKAH-UHFFFAOYSA-N	526.567	3.493	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222725414	VNOQGAZFNIVNFE-FQEVSTJZSA-N	503.665	3.410	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCO2	222734887	KTJNONAZYRXUFW-IBGZPJMESA-N	517.648	3.212	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223100671	AZBQQAYAGPHWIR-SANMLTNESA-N	523.655	3.237	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223731811	BZCZJXWNOUAMKN-FQEVSTJZSA-N	501.649	3.327	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223767040	QVUCLHGQIYYKAV-MHZLTWQESA-N	537.682	3.400	0	40	KGAB	
O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224361206	HKGZLTLRGUSWBL-UHFFFAOYSA-N	575.684	3.391	0	40	KGAB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224411353	RAADHFMQFWHSNA-QHCPKHFHSA-N	576.112	3.394	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225467753	LKALHHMVQFGYKF-INIZCTEOSA-N	528.444	3.298	0	40	KGAB	
CC(=O)O[C@@H]1C[C@@]2(C)C3=CC[C@@]4(C)[C@@H]5[C@H](O)[C@H](O)[C@H](C(C)C)[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@H]2C(C)(C)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	253532642	IFFDZLRWLNUFOX-UGPUJARQSA-N	678.904	3.332	0	40	KGAB	biogenic,in-vitro
CCn1ccnc1CN1CCO[C@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1	257303797	SITIJTBPXZFCNC-AREMUKBSSA-N	505.059	3.197	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C	260747610	ONOOVAFUWZGJKM-GOSISDBHSA-N	524.481	3.465	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	260983083	OKZITLJYOHPJKV-NHCUHLMSSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(C(=O)COC(=O)[C@@H](CC(N)=O)N2C(=O)[C@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1	408651607	GYJFBBKCNIJVPK-NPEVZCNUSA-N	607.446	3.258	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C3\C(=O)N(C)c4ccccc43)c2=O)=N1	409121241	UBBIHYLKRXPSAJ-RKKARLDVSA-N	512.616	3.282	0	40	KGAB	
COCC(=O)N1C[C@H](CC(C)C)N(C(=O)CSc2nnc(-c3cccnc3)n2-c2cc(C)cc(C)c2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)C1	643913238	MJICWHKXZFZOQF-IMNMKIORSA-N	712.914	3.304	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1OC	6074840	YSDZAIJTOWWHMX-NRFANRHFSA-N	541.630	3.153	0	40	KGAB	
O=S(=O)(c1cccc(Cl)c1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1	6161896	JLGHQLRFUAWFMF-OAHLLOKOSA-N	502.959	3.336	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	8407343	MCHMWCRHZYMCHR-BJJGPXNVSA-N	634.448	3.149	0	40	KGAB	
CCCc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2c(=O)n(C)c(=O)n(C)c2n1	9382346	WZKAVVPQXJQFML-UHFFFAOYSA-N	501.918	3.383	0	40	KGAB	
O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	12588271	OAIGSJBGRJVSNH-UHFFFAOYSA-N	504.948	3.417	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C[C@@H]1CCCO1)c1nc2ccccc2s1	12620184	BOXRKWSZGOUILB-SFHVURJKSA-N	501.630	3.451	0	40	KGAB	
COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)N(CCN3CCOCC3)C2=S)cc1	19809267	SZQBFWYBAQLIIN-OAQYLSRUSA-N	503.024	3.012	0	40	KGAB	
CCC(CC)C(=O)N(CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1F)C(=O)C(CC)CC	59531199	HPRMWGQKHOPXMA-UHFFFAOYSA-N	542.656	3.261	0	40	KGAB	
Cc1nnc(SCCn2c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1	96019747	YFZJCJRBBQTLED-UHFFFAOYSA-N	574.736	3.287	0	40	KGAB	
CC(C)C[C@@H](C(=O)NCCCCNC(=O)[C@@H](CC(C)C)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O	96022164	AKUVOYXIRQRYKX-WMPKNSHKSA-N	574.678	3.421	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	100226314	RCVGFWVKSHJDMV-XOYGFPHKSA-N	618.506	3.008	0	40	KGAB	
COc1ccc(CCN2C[C@@H](C(=O)OCC(=O)N[C@@H](C)c3ccc(Br)cc3)CC2=O)cc1OC	102928466	TXNKQYMBOYSMNC-LPHOPBHVSA-N	533.419	3.278	0	40	KGAB	
COc1ccc(NC(=O)COc2ccc(C(=O)O[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)cc2OC)cc1	103007773	GRBPSAHHQBDHQB-QGZVFWFLSA-N	536.537	3.312	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)O[C@@H](C)C(=O)N2CCCc3ccccc32)C(C)C)c1	103135684	ZMMMQXGZAOQMAL-NBGIEHNGSA-N	543.686	3.383	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C)oc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170591480	VPFJKBXPAREIHK-HPVJBMGRSA-N	640.594	3.002	0	40	KGAB	
COc1ccc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1S(=O)(=O)NCCc1ccccc1	222930913	VBEMZHXSIBRMFN-UHFFFAOYSA-N	531.656	3.027	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223202117	AEOBHUCMIVSVOO-OAQYLSRUSA-N	503.665	3.492	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223266362	PQGZFTHYFFHLCH-FQEVSTJZSA-N	515.463	3.160	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223484161	LAPGVZTWDWYANK-FQEVSTJZSA-N	503.665	3.357	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224025609	XAGIKUVHTFCWOS-SFHVURJKSA-N	505.612	3.076	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O	224045428	VVNBIRIIDPKVJT-FQEVSTJZSA-N	503.665	3.357	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224175696	GITLQWSSFVZALZ-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224939704	PMEZBMBEVMNINL-IBGZPJMESA-N	519.639	3.467	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225562466	VTPWWJVNDRBXNX-SFHVURJKSA-N	510.056	3.365	0	40	KGAB	
COc1cccc(CN2CCN3C(=O)c4ccc(-c5ccccc5)cc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]3C2)O4)c1	253394184	ASETYAHCIBBJQE-QYEAGPHUSA-N	585.701	3.496	0	40	KGAB	
Cc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260884129	OZNCJWCVDLCDPV-GOSISDBHSA-N	524.481	3.465	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	261001241	RQTCHKUKHWLEPM-PKTZIBPZSA-N	516.708	3.291	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)CC1	408528440	GDMUQTDIXYPVRO-UHFFFAOYSA-N	509.628	3.210	0	40	KGAB	
CC(=O)N1CCC(C(=O)N(C)CCCC[C@H]2C(=O)N(C)CCCCCOc3ccccc3C(=O)N2C)CC1	643559675	ZKVUCGRDCDUMJR-VWLOTQADSA-N	528.694	3.036	0	40	KGAB	
COc1ccc(CCNC(=O)C[C@@H]2c3c(c(Br)c4c(c3OC)OCO4)CCN2C)cc1OC	1547139109	JWDZZDPBGYXNNZ-MRXNPFEDSA-N	521.408	3.482	0	40	KGAB	biogenic
COc1ccc(Cn2nnnc2CN(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1	1375736	ACHBFIAAOPQWRF-UHFFFAOYSA-N	500.515	3.096	0	40	KGAB	
O=C1C[C@H](N(O)[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)C(=O)N1c1cccc(C(F)(F)F)c1	2335221	SCQXSGRWIAJYBY-HOTGVXAUSA-N	515.366	3.379	0	40	KGAB	
COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)n1	3384713	ZXEWTPIZYGPMQC-UHFFFAOYSA-N	522.052	3.067	0	40	KGAB	
COc1c(I)cc(I)c(O)c1I	4792445	NOPNVVUSTJDNLQ-UHFFFAOYSA-N	501.827	3.215	0	40	KGAB	
CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)N3CCN(c4ccccc4)CC3)c(=O)c2c1	6181316	HSYPXUNKAOGURW-UHFFFAOYSA-N	520.586	3.455	0	40	KGAB	
CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OC	12469635	XITARSBIPAATLA-FRKPEAEDSA-N	516.366	3.388	0	40	KGAB	
CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)ccc1OC	13678328	NSYJHVRKRCGYEB-UHFFFAOYSA-N	503.602	3.273	0	40	KGAB	
C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)c1cccc(Br)c1	20023170	AABIYNCWGBYBBN-AWEZNQCLSA-N	517.829	3.380	0	40	KGAB	
COc1ccc(OC)c(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@H]3CS(=O)(=O)C[C@H]32)c1	32640349	GCXDPXYJGYIIRN-PKOBYXMFSA-N	510.037	3.379	0	40	KGAB	
CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3C1(C)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21	59641004	FVEBBLVSLATYCQ-CMFUILSCSA-N	534.515	3.406	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3ccc(F)cc3)S(C)(=O)=O)cc2)n1	59923355	BPBLUTCDVFQQCH-UHFFFAOYSA-N	535.623	3.218	0	40	KGAB	
O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1	59924498	GKARXQBEAPTJOR-UHFFFAOYSA-N	560.525	3.068	0	40	KGAB	
CCn1cc(C(=O)NCc2cc(F)cc(F)c2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338544	SZLHCHVZISMFSY-UHFFFAOYSA-N	517.602	3.239	0	40	KGAB	
Cc1ccc2c(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	70700964	PWDIAPLOLMCRTB-ZXPAQWKZSA-N	534.572	3.415	0	40	KGAB	biogenic
COc1ccc([C@@H]2c3sc(=S)n(C)c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@@H]32)cc1	100879476	NKYWZBNCPIMXEQ-NITRGYAMSA-N	502.639	3.383	0	40	KGAB	
COC(=O)c1ccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(Br)cc3)c2=O)cc1	101309941	QGNXVSJNWIOFPV-UHFFFAOYSA-N	533.400	3.486	0	40	KGAB	
COc1cc([C@H](c2c(O)n3c(nc2=O)SCC3)c2c(O)nc3n(c2=O)CCS3)ccc1OCc1ccccc1	102511519	RADLWYNRKMDDAD-IBGZPJMESA-N	564.645	3.190	0	40	KGAB	
CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)n2C)cc1	197764205	ZNPJKFAVQNGKKW-OAHLLOKOSA-N	556.714	3.231	0	40	KGAB	
CCOC(=O)C1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cc(F)ccc4OC)C3)cc2)CC1	222625324	QZBKCDQHEBWPSI-QGZVFWFLSA-N	504.580	3.468	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	222724627	QWTJFDRZFUNKBM-FQEVSTJZSA-N	503.665	3.492	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222888414	MFBXMICBTKKCCR-GOSISDBHSA-N	535.638	3.433	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224005644	QSGLJMQZROLVHD-JOCHJYFZSA-N	507.628	3.324	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224589164	XTICCBNZHNDMNQ-XMMPIXPASA-N	559.685	3.099	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224723494	YFHWPIBNERZQII-SFHVURJKSA-N	539.496	3.004	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224890122	BRQJROCMRWUKGD-QFIPXVFZSA-N	507.628	3.180	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225066278	RWNDAGRUNJUOGN-VQTJNVASSA-N	519.664	3.110	0	40	KGAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N([C@H](C(=O)O)C(C)C)C(=O)[C@H]54)[C@H]23)cc1OC	248237490	NAMMCIQHOMZPSQ-SMGKCNFGSA-N	544.651	3.036	0	40	KGAB	
Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)cc1Cl	408573647	BZIUDTHQDSWVKD-LJQANCHMSA-N	509.994	3.422	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(O)ccc4ccccc34)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408723495	WIZAKTUJALTIRP-PLQXQRLBSA-N	514.559	3.386	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC(=O)OC)cc3Br)c(=O)n2[C@H]1c1ccc(C)cc1	408829139	XECIKHQTFLWZLY-KGONEIDKSA-N	615.502	3.430	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	408858797	PQNXYTRLEWJMFA-YJADQXIJSA-N	648.532	3.016	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)cc1OC	409052580	KRUXDZJCTUPVGS-UHFFFAOYSA-N	522.067	3.415	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409162969	KDKSUGIRVQAKFV-DBLMTGOPSA-N	626.131	3.088	0	40	KGAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(Cc2ccccc2)CC1	409173661	NVMASTKUVXJTHR-UHFFFAOYSA-N	525.602	3.137	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21	409385642	BQLXSIQASOJMBX-ZCCPQQFYSA-N	593.105	3.037	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1NCc1ccccc1	575424119	SRTBJZVLXBKHDO-ZEQRLZLVSA-N	514.669	3.150	0	40	KGAB	
Cc1ccc(S(=O)(=O)Nc2ccc(N([C@H]3CS(=O)(=O)C[C@H]3O)S(=O)(=O)c3ccc(C)cc3C)cc2)c(C)c1	575425662	WBDZOEXPOKSJOD-BJKOFHAPSA-N	578.734	3.074	0	40	KGAB	
Cc1cccc2c1N(C(=O)COc1ccccc1)CCCN(C(C)C)CCN(C(=O)C1CCN(CCC(N)=O)CC1)C2	643566924	LJBMENABRRROBJ-UHFFFAOYSA-N	577.770	3.437	0	40	KGAB	
CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCCc3ccc(S(=O)(=O)N(C)C)cc3)c2C1	643570618	GWKXRFXTXQCRCC-UHFFFAOYSA-N	572.772	3.436	0	40	KGAB	
COc1cc([C@@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)c2cnccn2)cc(OC)c1OC	920812	UVKIKGAXPXEHCY-YKSBVNFPSA-N	512.607	3.314	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6820999	ONHQHVHFTPJGMR-HXUWFJFHSA-N	512.636	3.285	0	40	KGAB	
CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)s2)cc1	8904260	MGCWSBPDMXDYNZ-HNNXBMFYSA-N	510.601	3.219	0	40	KGAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	19856050	AUWIHGIMUXOHOA-UHFFFAOYSA-N	511.600	3.214	0	40	KGAB	
COc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)ccc1O	38145932	RFZDQBLNWIVHTI-PBBNMVCDSA-N	575.622	3.232	0	40	KGAB	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]3C1(C)[C@H]1C(=O)N(c3ccccc3OC)C(=O)[C@H]21	68581441	RHHIVWFRQKBGHI-QDOUPJLISA-N	558.587	3.145	0	40	KGAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712204	RVSUYFSVLQGCKJ-PCEYSVKOSA-N	534.572	3.302	0	40	KGAB	biogenic
COc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1Cl	97979093	XBSJKUSFHWVBIW-VZWMTCDZSA-N	526.061	3.190	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)c(C)c1	97982934	VXTIOJVMQMDTFE-UHFFFAOYSA-N	563.629	3.217	0	40	KGAB	
O=C(C[S@](=O)CC(=O)N(CC(=O)NC1CCCC1)c1ccccc1C(F)(F)F)Nc1ccc2c(c1)OCO2	100293936	XCSMYVIMRVERJD-KXQOOQHDSA-N	553.559	3.213	0	40	KGAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)C(=O)N1CCN(C(=O)c2ccco2)CC1	103092220	DJEWRUDQXQLSEV-LJQANCHMSA-N	574.055	3.284	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@H]1c1ccccc1OC	103903697	UENIGUWBAAUJOH-YWFITGJYSA-N	546.443	3.228	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	197820167	PSWNWYIGQNCUNJ-YJADQXIJSA-N	508.596	3.133	0	40	KGAB	
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1	216493457	MCPATBZMESNGQN-UHFFFAOYSA-N	534.635	3.495	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	222747214	QHOLVERYNNZGJX-SANMLTNESA-N	537.638	3.207	0	40	KGAB	
COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1OC	223179646	MGOBRXAWSXDUHE-NDEPHWFRSA-N	563.670	3.474	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223435370	VLRXAMQUTXRYLE-QFIPXVFZSA-N	549.665	3.475	0	40	KGAB	
COc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223847055	VDIXDCMOFRSUSU-UHFFFAOYSA-N	518.563	3.242	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223963430	LEWUVHWOSNLMHA-SFHVURJKSA-N	582.517	3.320	0	40	KGAB	
COc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224106268	SJMVCBUPWXHAMM-NRFANRHFSA-N	503.665	3.431	0	40	KGAB	
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224379406	GBJVECXCUBGBSO-UHFFFAOYSA-N	615.730	3.023	0	40	KGAB	
O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224437691	IYZIKMVBTXPKGB-UHFFFAOYSA-N	628.556	3.405	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225656031	GGMUZTMLAJLBQB-KRWDZBQOSA-N	529.581	3.422	0	40	KGAB	
O=C(C[C@H]1CN(C(=O)Cn2ccc(C(F)(F)F)n2)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCOCC1	257310169	UDYONISFABOCPC-LPHOPBHVSA-N	514.932	3.100	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	409164786	NWJOICMHZSJDNU-VKHARKSUSA-N	657.720	3.321	0	40	KGAB	
CCOC(=O)COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)ccc1OC	409198117	XOHACQLOCUKMMO-BLJGQIRFSA-N	571.051	3.402	0	40	KGAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1)NCc1nnc2n1CCCCC2	643558317	IDHQIDRFWZUZBF-UHFFFAOYSA-N	522.694	3.015	0	40	KGAB	
Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)NC(=O)[C@@H]1COc2ccccc2O1	2651755	PPMFTCVYTDTQCR-SFHVURJKSA-N	504.326	3.186	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1	3369648	YQULHSANJPIIGW-UHFFFAOYSA-N	523.596	3.100	0	40	KGAB	
CCOC(=O)CNC(=O)[C@@H](CSCc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C	5707234	JQCSDVAJWWQABJ-ISKFKSNPSA-N	529.659	3.035	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4OC)CC3)cc2c1	6134171	ZKBCNKZJLDPZAD-WXVAWEFUSA-N	545.644	3.013	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N(Cc1ccc(F)cc1)Cc1ccco1	6239200	KLBFQUADFFLINK-VWLOTQADSA-N	532.532	3.414	0	40	KGAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl	12540680	XDJSSBUXPSYJQJ-UHFFFAOYSA-N	512.028	3.477	0	40	KGAB	
CCCCOC(=O)COC(=O)c1cc(I)c(O)c(I)c1	13756572	VJGUVFUMVMCERS-UHFFFAOYSA-N	504.058	3.102	0	40	KGAB	
COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	20150729	NKNSJRNLYOTINT-IILZIBOQSA-N	504.564	3.124	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1	20455760	BDWQKCSQMYZXGR-UHFFFAOYSA-N	520.608	3.186	0	40	KGAB	
CC(C)CCNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccc(Cl)cc2)c1=O	35377669	HROOXVNEAMXNQJ-UHFFFAOYSA-N	513.038	3.466	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2c[nH]c3ccccc23)c1N	38145935	YGBVJZPZRFJEJB-KSFYIVLOSA-N	536.589	3.128	0	40	KGAB	
Cc1ccc(C)c(Cn2c(CN3CCN(c4cccc(Cl)c4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1	96306536	SOUJKIBLSYNANF-UHFFFAOYSA-N	507.038	3.074	0	40	KGAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	216269972	AVHRTLKZHPXWOK-HNNXBMFYSA-N	509.009	3.329	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222533489	ANJDAFJQJZVUJT-XMMPIXPASA-N	532.037	3.486	0	40	KGAB	
Cc1ccc(CNC(=O)[C@@H](C)N(Cc2ccccc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1	222705877	JDUBTIQLGPCDCB-HSZRJFAPSA-N	507.656	3.490	0	40	KGAB	
COc1ccccc1CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	223470077	KZSFTSPJGNUDKJ-AREMUKBSSA-N	527.618	3.112	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224381017	DGWZJMPRCJBKFT-DEOSSOPVSA-N	519.639	3.467	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224449324	PXDUXBRZWAFJCQ-NRFANRHFSA-N	533.691	3.440	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225114655	OAYIBJNKQYPWRS-QFIPXVFZSA-N	503.665	3.412	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225183731	HLOWSUTWKGAQSW-ZWKOTPCHSA-N	510.056	3.447	0	40	KGAB	
Cc1cc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)ccc1Br	225465122	JAWJFGQAJQZMIT-SFHVURJKSA-N	524.481	3.465	0	40	KGAB	
Cc1ccccc1CN(C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C	225488627	JOLXAYIGULMXLC-FQEVSTJZSA-N	517.648	3.212	0	40	KGAB	
CNc1nc(-c2ccc(OC)c(NC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)cs1	226051340	KYHCLCAGLIYVDN-UHFFFAOYSA-N	516.645	3.453	0	40	KGAB	
CC(=O)N[C@@H]1[C@H](Sc2nnc(COc3cccc(C)c3)n2C2CCCC2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	248031536	QQQQPUYNMIJWOA-OFGRGEMESA-N	618.709	3.029	0	40	KGAB	
CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CN(Cc3cnn(C4CCCC4)c3)CCO2)CC1	257323077	WIRDCESDKNNAIZ-MHZLTWQESA-N	516.086	3.466	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CCCO1)Cc1ccccc1	260716982	HJXKMBONFHOSNY-WDYNHAJCSA-N	563.720	3.384	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260790133	NELUMTKBMHHYMW-HXUWFJFHSA-N	531.675	3.254	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260893505	LTPGNRUEMOBKOI-GOSISDBHSA-N	510.056	3.304	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261027645	IYADPVINWSHMMP-GOSISDBHSA-N	507.628	3.241	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	261028060	WUDLUEPYFRKVNH-OFNKIYASSA-N	520.671	3.469	0	40	KGAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(I)cc(OC)c3OC)c2=O)=N1	409029743	AVWSKUOAPLUNNS-SRKIZSPNSA-N	590.439	3.420	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@H]1c1cc(Br)ccc1OC	409162555	FWOCXXGBTVXTQY-DLJDGCESSA-N	679.593	3.383	0	40	KGAB	
COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O	409164612	KYPGCLJKMHMKEJ-CNHKJKLMSA-N	549.355	3.405	0	40	KGAB	
CCOC(=O)[C@H](C)Oc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)cc1OC	409398379	ACLANONLJIQQRO-PFSWGADMSA-N	506.895	3.152	0	40	KGAB	
COc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)cc1OC	643575354	DCFSRTNNHWLVRE-IMKBVMFZSA-N	763.892	3.295	0	40	KGAB	
Cc1cc(OCCNC(=O)[C@@H]2CCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)ccc1Cl	643579841	GFPLELIUDANCMG-NSOVKSMOSA-N	637.133	3.006	0	40	KGAB	
COc1cc([C@H]2c3cc4c(cc3[C@H](OC(=O)c3ccc[n+](C)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	4777992	NCXMVEKAMNDDND-UBLBMGLWSA-N	534.541	3.098	0	40	KGAB	
COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)COc3ccc(Cl)c4ccccc34)CC2)c1	13001412	BLXFDJOZLQSFND-UHFFFAOYSA-N	509.005	3.253	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)c1	13137898	RJXJHPOGIUSRIG-UHFFFAOYSA-N	522.583	3.169	0	40	KGAB	
CC(C)CN(C(=O)COC(=O)c1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	24770821	LLQRAEQNGXKSGV-UHFFFAOYSA-N	500.555	3.166	0	40	KGAB	
COC(=O)c1cc(Cn2c(=O)cnn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c2=O)ccc1O	79204244	CWNHSUQSRFHNMR-WXQJYUTRSA-N	721.675	3.151	0	40	KGAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	97966102	FOYKNLAJPADWLF-IOKRJLGCSA-N	559.438	3.284	0	40	KGAB	
COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)nnc1SCC(=O)Nc1ccc(F)cc1	97985055	NXKRGPFDUJNUEO-UHFFFAOYSA-N	598.682	3.326	0	40	KGAB	
CC(=O)O[C@@H]1O[C@H]([C@H](O)C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	100498621	FKIZRGZEIUAKLL-NXPABNOZSA-N	590.625	3.465	0	40	KGAB	
CCOC(=O)C1=C(N)OC(c2ccccc2)=C(C(=O)OCCOC)[C@]12C(=O)Nc1ccc(Br)cc12	101670928	TTZNTDICTHWOAA-VWLOTQADSA-N	543.370	3.004	0	40	KGAB	
COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O	102261302	VKOFDYXDKHZVDF-OVBDPADQSA-N	557.650	3.128	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@H]1c1cccs1	104148233	GBKGCSYLWWLZLS-OVHOFWQVSA-N	526.377	3.057	0	40	KGAB	
Cc1ccccc1OCC(=O)N[C@@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	104150357	OWRHQOINTGJQLW-ZOCZFRKYSA-N	543.904	3.342	0	40	KGAB	
Cc1ccc(CN(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1	198274222	QBBDKBIDRRZTAU-UHFFFAOYSA-N	636.590	3.286	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1	216129765	UUMQXWLYQVEDBO-UHFFFAOYSA-N	535.688	3.050	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	222522875	MKQARQYUMYIRJX-QFIPXVFZSA-N	510.056	3.447	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222524099	UUCIKSPEEQNXPN-RUZDIDTESA-N	569.655	3.487	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222879059	CCHKTKMLXPQQCE-HHHXNRCGSA-N	537.682	3.482	0	40	KGAB	
COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)N(Cc2ccc(F)cc2)C(=O)CN(C)S(C)(=O)=O)cc1OC	223186744	JZUDHVWFWOUMFG-SANMLTNESA-N	585.698	3.033	0	40	KGAB	
O=C(NCCO)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223311396	NFGQTRRJIQRZPQ-LJAQVGFWSA-N	549.693	3.282	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224026056	NFGFQCXZAYOJII-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224538443	UUGWBGXJYIRTRL-XMMPIXPASA-N	501.649	3.235	0	40	KGAB	
COc1cccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)c1	225616418	PEMFBYKOBVGAKE-UHFFFAOYSA-N	523.677	3.445	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260730496	JMUSHZKDVJSFQS-GOSISDBHSA-N	571.481	3.308	0	40	KGAB	
CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OC)cc3)CC2=O)cc1	408670147	WSNVRJGNBSHIER-HXUWFJFHSA-N	510.543	3.355	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C(=O)N1CCCCC1	408693144	JHWGLVDJPQBENJ-UHFFFAOYSA-N	521.661	3.297	0	40	KGAB	
CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3C(=O)N3CCOCC3)c2)CC1	408703280	QRQGBRAPHZPNJJ-UHFFFAOYSA-N	506.024	3.485	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC(=O)OC)c(OC)c4)c(=O)n32)cc1OCC	408939540	SWAVVBLSHSWLPZ-VPVLBGOXSA-N	617.076	3.029	0	40	KGAB	
CCOC(=O)COc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2	408949047	RWMNUHAXPWWTOL-JAYSWQADSA-N	601.077	3.411	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409094878	GMFFDIIEUAIHAT-JAYSWQADSA-N	551.665	3.138	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409387322	IJOSPJFCYCEXQL-MVDSDHGOSA-N	653.713	3.233	0	40	KGAB	
CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)Cn3nc(C)nc3C)Cc3ccccc31)N2Cc1cccnc1	2037942985	WMFXABCUBFQPLQ-FTJBHMTQSA-N	501.635	3.109	0	40	KGAB	
CCOC(=O)c1sc2nc(CN3CCN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3)[nH]c(=O)c2c1C	3282425	RFIMHPCYZYJTKG-UHFFFAOYSA-N	545.470	3.283	0	40	KGAB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc3ncccc3c2)c1	6136484	HFTLQOZLALJSMP-UQBPGWFLSA-N	590.662	3.073	0	40	KGAB	
CC[C@@H](C(=O)NCCC(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cccc(OC)c1	6631840	BJYCBMUZTPZDRT-QFIPXVFZSA-N	524.622	3.340	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1OC	12716770	VHKKORWEDICCFE-QFIPXVFZSA-N	523.615	3.288	0	40	KGAB	
COc1ccc(OC)c(CN2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)c1	13148278	RTKHFJPSTURUPE-UHFFFAOYSA-N	501.649	3.227	0	40	KGAB	
O=C(CN(Cc1cccs1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccccc1	13496933	YJPMRATWYGGGIV-UHFFFAOYSA-N	519.670	3.362	0	40	KGAB	
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	31490499	DKXXSIJHWWVNMO-QILSPUKBSA-N	529.696	3.421	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)Cc2ccccc2)c1	33797028	KZTUQCBNGKFKAI-UHFFFAOYSA-N	527.618	3.383	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	197824104	NFTQZYDZRKVIKG-MUUNZHRXSA-N	640.765	3.190	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222867713	YLDGFUYQSSFQOS-RUZDIDTESA-N	545.608	3.126	0	40	KGAB	
COC(=O)c1cc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc(C(=O)OC)c1	223261131	HPEOSDNMUVELSL-UHFFFAOYSA-N	545.382	3.471	0	40	KGAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223478150	LLWOYXZIQGOWER-SFHVURJKSA-N	500.448	3.355	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223907775	ONJGJGJBFUJEGK-OAHLLOKOSA-N	533.453	3.299	0	40	KGAB	
CCc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1	224293643	WCCCQIYMILKDCJ-UHFFFAOYSA-N	571.721	3.424	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224644038	XQRIFKLQJSQHCV-QGZVFWFLSA-N	510.454	3.159	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225688208	MBQZJWGYBUNHFD-GOSISDBHSA-N	524.481	3.200	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4nc(C)cc(O)n4)c3)C2)cc1OC	260723390	YBMGHMWHVXYECR-SFHVURJKSA-N	512.588	3.214	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260940461	IOKSFSZMSGHYIY-YADHBBJMSA-N	532.707	3.257	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261040241	YMLNRDGWJSHZGP-XXBNENTESA-N	549.690	3.201	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)cc(C(=O)OC)c1	408616806	CEJJUUZPUQYUBI-UHFFFAOYSA-N	542.566	3.111	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccc(C)cc2)cc1OC	408628473	XZOBBMAWARFYHD-UHFFFAOYSA-N	524.599	3.037	0	40	KGAB	
CC(C)[C@@H](C(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408686434	SKPASYFGCCZUEN-XDQNADNFSA-N	509.784	3.416	0	40	KGAB	
COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccc(OC)cc2)cc1	409062466	VGPJEYMDARRLQQ-VNGKGULCSA-O	509.380	3.482	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	409149814	RPDLIWLIKHKESG-IUKMQXEJSA-N	561.660	3.331	0	40	KGAB	
COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409160630	VBWWCDURINDBCH-CYGYJLBOSA-N	624.719	3.120	0	40	KGAB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cc(OC)ccc2OC)c1	409370882	VERWVNWVYQBSEL-DNQXCXABSA-N	553.520	3.195	0	40	KGAB	
O=C1NCCCCC2(CCN(Cc3ccccc3N3CCC(O)CC3)CC2)C(=O)NCCOc2ccccc21	643565682	HHVGZWCQXJEXSP-UHFFFAOYSA-N	534.701	3.339	0	40	KGAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	3365761	UOQYZEBZEKWDHI-UHFFFAOYSA-N	583.688	3.014	0	40	KGAB	
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)N(C)c2ccc(OC)cc2)c1	3425387	XMSXPMRFSPURQD-UHFFFAOYSA-N	513.591	3.438	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OCC)cc2)cc1	6601691	KITHQCFEJKENLK-XUZZJYLKSA-N	567.668	3.305	0	40	KGAB	
O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@@H](O)COCc2ccc3c(c2)OCO3)CC1	8431516	OCWDPVFDNZNHQI-JOCHJYFZSA-N	502.567	3.454	0	40	KGAB	
COc1ccccc1OS(=O)(=O)c1cc(S(=O)(=O)Oc2ccccc2OC)c(OC)cc1OC	8834296	RGVJZCYXUWYCRI-UHFFFAOYSA-N	510.542	3.256	0	40	KGAB	
CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)nn1	9787103	AVFNHYHRBITRGI-UHFFFAOYSA-N	514.629	3.364	0	40	KGAB	
CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)CC1	10329821	JQZMAPITZOTVEH-UHFFFAOYSA-N	516.645	3.098	0	40	KGAB	
Cc1ccc(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1	12563099	BVBSKPCDIMOHSB-UHFFFAOYSA-N	508.596	3.402	0	40	KGAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1ccc(Br)cc1	16009954	ZODYYVLSJFNACI-BOCITWAFSA-N	518.367	3.322	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	16189950	ALVLWEXOFGGHCW-UHFFFAOYSA-N	510.568	3.132	0	40	KGAB	
O=C(c1ccc(N2CCCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1	32784710	YUDYOASWEMNJEQ-UHFFFAOYSA-N	506.422	3.113	0	40	KGAB	
CCOc1ccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1	100073526	KBIGECZQKSZGBP-UHFFFAOYSA-N	571.721	3.431	0	40	KGAB	
CCOC(=O)c1cc(NCc2cc(Br)c(OCC(N)=O)c(OCC)c2)ccc1N1CCOCC1	100170955	BENPHXLGJMJRLQ-UHFFFAOYSA-N	536.423	3.337	0	40	KGAB	
O=C(O)CN1C(=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	100859928	QCZWUQBVWMEHDX-ZKZQFFTLSA-N	518.616	3.457	0	40	KGAB	
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)N1CCC(Cc2ccccc2)CC1	103082180	POACQWIUHFJHJH-UHFFFAOYSA-N	542.683	3.331	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	222572202	LFQUAHCOSBAJFX-QFIPXVFZSA-N	510.056	3.447	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)c2ccccc2O1	222787259	RUXUKMHODSFLED-AREMUKBSSA-N	536.606	3.483	0	40	KGAB	
COCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223297795	XJXVGTSHSQEMQF-NDEPHWFRSA-N	537.682	3.371	0	40	KGAB	
COc1ccc(OCCNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1	223498173	AVWGDTWZBUOSQU-UHFFFAOYSA-N	500.573	3.103	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224224136	NLDDJGWBERTJKI-VWLOTQADSA-N	514.692	3.474	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224368788	FGEQJOZXIUPCFT-LJQANCHMSA-N	514.019	3.197	0	40	KGAB	
COc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(OC)c(OC)c3)S(C)(=O)=O)cc2)cc1	224733776	ADUOZYJHABWZOP-UHFFFAOYSA-N	514.600	3.487	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	225555677	HPJFMLAWXPDDBW-SANMLTNESA-N	507.656	3.456	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225610583	HKJQLGMTVXVCCB-HNNXBMFYSA-N	526.442	3.470	0	40	KGAB	
C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)C[C@@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O	253504880	MKQCLTNEQAMHGK-ROLCTJMTSA-N	620.824	3.121	0	40	KGAB	biogenic,in-vitro
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C/c3ccc(O)cc3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408843080	RGHOVKAQIDCEOB-QJKHOBJASA-N	524.904	3.405	0	40	KGAB	
CCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1Br	409229132	KEMRGIXAFGEIPT-XDHOZWIPSA-N	530.375	3.485	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)c(C)c3)C2)ccc1OCCn1ccnc1C	585281211	GRAKDJDFNHYICU-SSEXGKCCSA-N	536.673	3.370	0	40	KGAB	
Cn1cc(CCC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](Cc3ccccc3)NC(=O)C2)cn1	643559236	RSQZRRWPLZGZQN-DEOSSOPVSA-N	552.075	3.165	0	40	KGAB	
COc1cccc(OCCNC(=O)[C@@H]2CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)COc3ccccc3C(=O)N2)c1	643578417	BMVMXBPKGILLPT-RNCAPKPVSA-N	610.752	3.175	0	40	KGAB	
CC(C)CN1CCOCCOc2ccc(C(=O)NCCn3nccc3NS(C)(=O)=O)cc2Cc2cccc(c2)C1	643579736	CHBDMVRMYBZVJR-UHFFFAOYSA-N	569.728	3.142	0	40	KGAB	
COc1cc(CNC(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)COc3ccccc3C(=O)N2)cc2c1OCO2	643584283	LGXNLJMOXDOQQN-ZKMPZPQNSA-N	624.735	3.025	0	40	KGAB	
O=C1NC2(CCOc3cc(-c4cccnc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(C(=O)Nc1ccc(F)cc1F)CC2	1548889936	MMEFNZBNZYGZMH-RDGATRHJSA-N	627.670	3.116	0	40	KGAB	
CN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NC2CCCC2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	1615161397	VKIUVYPADQVVCI-SVBPBHIXSA-N	562.711	3.373	0	40	KGAB	
Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@@H](CCC(=O)O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21	2206086	ASQBAJXZDOUNMK-DOGKRZLPSA-N	502.354	3.087	0	40	KGAB	
O=C(CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2	3655024	VZCOWIVATRAKHP-UHFFFAOYSA-N	523.445	3.422	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(CC)cc2)cc1	6822053	YMSVEGYIFBCYTC-URXFXBBRSA-N	551.669	3.469	0	40	KGAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)cc2)cc1	6822195	KACAJVMEFOSAJN-NFBKMPQASA-N	537.642	3.079	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	8722193	CTDJMXVXLNVMID-UHFFFAOYSA-N	514.431	3.485	0	40	KGAB	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)CSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1	12873091	UABGSVNDWOGHBM-UGSOOPFHSA-N	515.592	3.355	0	40	KGAB	biogenic
COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)c2)cc1	15934615	NTSGWAOORVBCCT-RUZDIDTESA-N	513.591	3.438	0	40	KGAB	
O=C(C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)N1CCN(c2ccccc2F)CC1	44945712	RTHLLJDBISHPEN-UHFFFAOYSA-N	524.456	3.479	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1cccc(Br)c1	59923725	NPPLXKOHLJPVGG-UHFFFAOYSA-N	539.433	3.050	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)cc1	100335221	TUVAMYNCJXBTEB-MUAVYFROSA-N	557.607	3.281	0	40	KGAB	
CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc1)n2CC(=O)OC	100876177	LNFVCRZKGZSGOY-QELNMHQDSA-N	573.693	3.460	0	40	KGAB	
O=S(=O)(NCCN(CCO)S(=O)(=O)c1cc(Cl)ccc1Cl)c1cc(Cl)ccc1Cl	100959933	DWJJJXAUTLWKFE-UHFFFAOYSA-N	522.259	3.262	0	40	KGAB	
O=C1CSC(=O)N1CCN(c1ccc(Br)cc1)[C@H]1SC(=O)N(CCN2C(=O)c3ccccc3C2=O)C1=O	101075545	QQSKQOSFAIKBBG-QFIPXVFZSA-N	603.476	3.269	0	40	KGAB	
CCC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)CC1)C(=O)O	101374492	JWIDVMHFERBKOK-SVMVAKDDSA-N	500.592	3.335	0	40	KGAB	
O=C(COc1c(I)cc(Cl)c2cccnc12)N1CCN(S(=O)(=O)c2cccs2)CC1	103020980	YQKNOIUZZSBPOV-UHFFFAOYSA-N	577.853	3.466	0	40	KGAB	
Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)C2=O)cc1	195534402	WFWBIYNKULVCOR-LJKQEARRSA-N	512.632	3.067	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccccc4)c4ccccc4O3)cc2)n1	215968725	FWFGVUYZTFRMQY-XMMPIXPASA-N	565.633	3.181	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	222960993	MEANTBRORIOHSO-CQSZACIVSA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223065298	HNIDRCMJJGSWTO-QGZVFWFLSA-N	568.490	3.277	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223207366	BPEQYIYALHZZBK-HHHXNRCGSA-N	536.698	3.384	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223768719	LGBOFJOMXHYOIT-MHZLTWQESA-N	570.687	3.223	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224990810	WLZSRCRITUNVDY-KRWDZBQOSA-N	540.480	3.167	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225581417	HZLBXIOWXMPQOF-INIZCTEOSA-N	528.444	3.296	0	40	KGAB	
O=S1(=O)NC[C@H](O)CN(CCc2ccccc2)C[C@]2(COc3cc(-c4cccc(C(F)(F)F)c4)ccc31)C[C@H](O)[C@H](O)C2	253400633	LMGNBLYAGGNPHW-MHTMXISKSA-N	620.690	3.451	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC1CCCCC1	260807150	QZQYLIDOPKGQOL-JOCHJYFZSA-N	514.692	3.474	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260884709	JKLANSMAHDUICW-XMMPIXPASA-N	503.665	3.431	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(I)c1OCc1ccccc1	408549781	YWYRMOWMOMTIQM-LICLKQGHSA-N	536.322	3.335	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)ccc1OCC(=O)N1CCOCC1	409226960	YBMGVYKRXMEFRY-NHDPSOOVSA-N	563.991	3.400	0	40	KGAB	
COc1cccc(NC(=O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)c1	409380403	MKFVIOGYIAUJHS-SVBPBHIXSA-N	639.566	3.037	0	40	KGAB	
O=C(NCCN1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	643561529	QONPUVAJQNBNKP-NDEPHWFRSA-N	614.784	3.489	0	40	KGAB	
Cc1ccc(C)c(NC(=O)CN2CCC[C@@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)c1	2037879486	ZFUUFAVCACHJSI-LJAQVGFWSA-N	504.631	3.209	0	40	KGAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCN(C(C)=O)C2	3007270	PIEJIOSCCHJVQE-UHFFFAOYSA-N	519.645	3.256	0	40	KGAB	
O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCOCC2)cc1)NCCc1ccccc1	3052334	RSWONQGVXCKFMZ-UHFFFAOYSA-N	528.634	3.309	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1	7059558	GQYCRCRAJHOYAY-OAQYLSRUSA-N	511.579	3.419	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	8443161	VZUIUXXPUZBZDC-IDQDRXHYSA-N	527.396	3.290	0	40	KGAB	
COc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)o2)cc(OC)c1OC	9412954	JDCLHEKQLCXDRX-UHFFFAOYSA-N	516.576	3.435	0	40	KGAB	
CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	12486298	MNRYXZRXYYEKNU-OZXSUGGESA-N	518.570	3.038	0	40	KGAB	
O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	12569764	QXEGFTBFXREZGK-WEVVVXLNSA-N	506.964	3.438	0	40	KGAB	
CCOc1ccccc1[C@H](C(=O)NCc1ccccc1)N(CCOC)C(=O)Cn1nnc2ccccc21	13028458	VMZLZNHKWURDGF-HHHXNRCGSA-N	501.587	3.363	0	40	KGAB	
CCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	20150739	OBCJDPSTAIYPLP-IMBSWCNGSA-N	524.570	3.027	0	40	KGAB	
COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1OC	20457822	MGWGMDDVKLPROC-UHFFFAOYSA-N	525.465	3.367	0	40	KGAB	
C[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12	98006371	JMBVWTIZYQPIAZ-CTBQJWAWSA-N	541.007	3.269	0	40	KGAB	
COC(=O)Cn1c2c(sc1=O)[C@H](c1cc(OC)c3c(c1OC)OCO3)CC(=O)N2c1ccc(OC)cc1	100251132	QMFKFPOHXOVVEV-INIZCTEOSA-N	528.539	3.038	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)cc1OC	100277718	DCRCRZKELJHXIB-MNNSJKJDSA-N	618.647	3.100	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	100767800	CZYPDOIYVLOYOZ-IDQDRXHYSA-N	527.396	3.290	0	40	KGAB	
CC(C)C[C@H](NC(=O)CN1CCOCCOCCN(CC(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)CCOCCOCC1)C(=O)OCc1ccccc1	150415221	GDIAHGPCEYUXAL-UWXQCODUSA-N	784.992	3.219	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222552715	LXHQULSQCYTJLC-AWEZNQCLSA-N	516.845	3.032	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	222832329	POUOXKUOVUGQDC-IBGZPJMESA-N	513.591	3.193	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223530713	QVLOHPVBIDPZAD-NRFANRHFSA-N	537.638	3.207	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223699753	UTLJRSIVPBRNKR-DEOSSOPVSA-N	515.676	3.420	0	40	KGAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224612701	WQAMTICWTWDVJW-NRFANRHFSA-N	571.481	3.043	0	40	KGAB	
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]1[C@H](O)C[C@H]1[C@]2(C)[C@@H](O)C=C2C(C)(C)[C@@H](O)CC[C@@]21C	257379988	ARPGURKWJGBPTN-MJVYVHSASA-N	636.867	3.216	0	40	KGAB	endogenous,in-man
Cc1c(NC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(=O)n(-c2ccccc2)n1C	408671279	KICXTLCAPLAXOF-LEABRGHYSA-N	518.573	3.315	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	409016388	IDTZHOPDAVEWLB-BMPFTUQGSA-N	565.051	3.451	0	40	KGAB	
O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)c2ccc3ccccc3n2)CCO1)N1CCOCC1	585287176	VNTMDTUTNQGCTA-MHZLTWQESA-N	509.990	3.427	0	40	KGAB	
CC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CN(C)C2CCCC2)CC(=O)N1	643557300	YDTQGHJKAYURRO-OAQYLSRUSA-N	521.102	3.476	0	40	KGAB	
COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CCc2ccnn2C)Cc2cc(F)ccc21	643572270	DQTTZNCLOITRCG-UHFFFAOYSA-N	501.647	3.252	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccccc1OCC	726208	WRAFILZIMLFCKH-DLBLZJNESA-N	508.596	3.214	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	2058862	ADIBKCOFSPHIMV-VLOXRPPESA-N	541.423	3.486	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	2189671	CXGODKZKOKXDJR-WDONWYDGSA-N	536.606	3.049	0	40	KGAB	
CCN(C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	3413905	VKHZEFXQLGQLBI-GOSISDBHSA-N	505.687	3.251	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)cc1	7061061	RYYXKPXHIZKLJC-VAVYLYDRSA-N	602.623	3.329	0	40	KGAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)NCc1ccc(F)cc1	8694025	IDFOBVTYXQNKLI-UHFFFAOYSA-N	502.486	3.105	0	40	KGAB	
CCCC[C@H](NC(=O)COc1ccc2c(CC)cc(=O)oc2c1C)C(=O)N[C@@H](CCSC)C(=O)O	11866861	ZRHZTLKPAUNJED-OALUTQOASA-N	506.621	3.040	0	40	KGAB	
COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(OCC(=O)Nc3ccc(OC)cc3)c(OC)c2)cc1	12529094	TZAOWPNZIOJITD-UHFFFAOYSA-N	522.510	3.303	0	40	KGAB	
CCCCOC(=O)c1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)cc1	12542279	WRDQFQNNBVHFNP-KDURUIRLSA-N	503.621	3.492	0	40	KGAB	
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c(OC)c1	13085361	IDHFSDVTXFVBSK-JOCHJYFZSA-N	502.999	3.217	0	40	KGAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	19856686	GVUOARVJKNHWBX-UHFFFAOYSA-N	511.600	3.214	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2c(C)cc(C)cc2[nH]c1=O)N1CCN(c2cccc(C)c2C)CC1	20083504	KUAFOUYXVXBBLB-SANMLTNESA-N	501.635	3.306	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	20483599	NSNPNAMZCDBUEK-LJQANCHMSA-N	504.605	3.104	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	35240145	IGTUGLIQEYUIFZ-MFUBYVTQSA-N	508.596	3.300	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)Cc1nnnn1Cc1ccc(F)cc1)OCO3	100373405	PIXHRLWCXKRLEX-UHFFFAOYSA-N	542.527	3.362	0	40	KGAB	
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)Nc1ccccc1	100380916	RIURXAQVGBRFNG-JOCHJYFZSA-N	535.688	3.106	0	40	KGAB	
CCCOC(=O)C1=C(O)[C@@H](C(=O)OCC)[C@@H]2c3ccccc3[C@@H]1C(C(=O)OCC)=C(O)[C@@H]2C(=O)OCC	100644213	LJZAQRBSPOFCCV-MKXGPGLRSA-N	516.543	3.380	0	40	KGAB	
O=C(CCCC(=O)OC1CSCCOCCOCCSC1)OC1CSCCOCCOCCSC1	102939396	FFJJOMAURYKSNZ-UHFFFAOYSA-N	572.833	3.007	0	40	KGAB	
CCn1c(=O)/c(=C\C=C2/C=CN(CCS(=O)(=O)O)c3ccccc32)s/c1=C/c1scc(-c2ccccc2)[n+]1CCCS(=O)(=O)O	150637127	ZCBNANDCONXAPX-MUURULLHSA-O	686.879	3.138	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222830910	JYLCMJQECYCQJO-QFIPXVFZSA-N	511.591	3.071	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	223444064	FOTKRQIUMOUDJJ-DEOSSOPVSA-N	503.665	3.412	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)s1	223483625	OPQQSECHXYSOBV-UHFFFAOYSA-N	513.022	3.291	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223823227	WYYYTRWITSGCBJ-KRWDZBQOSA-N	508.040	3.252	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224529665	NHYZGIWGVKCBFB-NRFANRHFSA-N	540.480	3.167	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225249216	SCKBBRIFZFXMDX-HXUWFJFHSA-N	506.024	3.208	0	40	KGAB	
Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1	408703138	DTPBXDYTVFLSMB-SFHVURJKSA-N	545.639	3.360	0	40	KGAB	
O=C(C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409058438	XUWYHZGYULGVJT-UHFFFAOYSA-N	540.469	3.467	0	40	KGAB	
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(I)cc(I)c2O)C1=O	409072740	KVEBPTRMBKLXLH-KIUQOZPWSA-N	559.119	3.199	0	40	KGAB	
COC(=O)C[C@@H](c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O)c1cc2cc(OC)ccc2[nH]c1=O	524729730	HCHPHOLYVNMMAL-JOCHJYFZSA-N	576.602	3.466	0	40	KGAB	biogenic
C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C(=O)c1csc(Cc3ccccc3)n1)CC2	643564189	UCWVWHVLXSURIU-FQEVSTJZSA-N	512.676	3.168	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2)CC(=O)N[C@@H](CC(C)C)C1=O	1615161125	SZQYPFAOUFBXSW-UIOOFZCWSA-N	550.700	3.086	0	40	KGAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccc3c(c2)OCO3)cc1	1333356	CBOZLWHVNDIHIB-LJQANCHMSA-N	559.666	3.322	0	40	KGAB	
CS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccco2)cc1	6088787	XCCMCQKESQGWIA-UHFFFAOYSA-N	541.611	3.095	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1	6601688	FNHZMOIODIHKPJ-NZQKXSOJSA-N	537.642	3.215	0	40	KGAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)cc2)C[C@@H](C)O1	13096040	IOIZWMXJOUBCTI-HUUCEWRRSA-N	509.510	3.336	0	40	KGAB	
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1NS(=O)(=O)c1ccccc1	13677488	BKPPBQOGEJTCSL-UHFFFAOYSA-N	515.613	3.069	0	40	KGAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1	16012974	ZGGQPJGOFVZUNC-IMIIHFCZSA-N	509.896	3.492	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4F)CC3)cc2c1	19940727	XUPBNAJNPGOGJE-LVXARBLLSA-N	517.609	3.307	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)cc2)cc1	20033033	SPSVOCIBDRIOJO-UHFFFAOYSA-N	515.657	3.295	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)[C@H](CC)c3nnnn3C3CCCC3)cc2c1	22928487	AKKVFVLKHDYIMN-RUZDIDTESA-N	509.655	3.314	0	40	KGAB	
COCCN(C(=O)c1cc(-c2ccco2)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	32981958	DADHJLRJZHRFPH-UHFFFAOYSA-N	511.538	3.269	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2ccccc2OC)cc1	59652595	APXBJFXQPHCNLX-UHFFFAOYSA-N	539.610	3.010	0	40	KGAB	
CC(=O)CCC(=O)O[C@H]1C[C@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O[C@H]1O[P@@](=O)(O)Oc1ccc(Cl)cc1	59677332	PHTBRBKUWXIXHH-MFEFFIJZSA-N	611.932	3.090	0	40	KGAB	biogenic,in-vitro
CCOC(=O)C1=C(CN(CCCOC)CC2=C(C(=O)OCC)[C@@H](c3ccccc3)NC(=O)N2)NC(=O)N[C@@H]1c1ccccc1	102892618	JPZCOOLFBWJVDQ-VSGBNLITSA-N	605.692	3.068	0	40	KGAB	
O=C(COC(=O)[C@@H](CCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1	103652099	RELZCPLXVHKVGF-CYNFOBOVSA-N	591.060	3.219	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1	222829103	DOMTYMDGKUPHSI-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@H](C)C(=O)NCc2ccco2)cc1	222965323	GITWGGFDPNEAKW-HXUWFJFHSA-N	539.654	3.395	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCCCO)c1ccccc1)Cc1ccccc1	223373876	RFDDSFFZZCAQGT-HHHXNRCGSA-N	558.100	3.370	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223858625	HSWVBCRIHCYJPH-INIZCTEOSA-N	528.444	3.298	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223901794	AVLBDMPTHFNQKO-SFHVURJKSA-N	524.481	3.467	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223946752	XIBBSJISNZWAMV-SFHVURJKSA-N	524.481	3.467	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccc(C)c2C)cc1	224446568	RYQBASCRJYXQAS-UHFFFAOYSA-N	601.747	3.023	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225145963	VZPWBYLMHVDYHD-QZTJIDSGSA-N	510.056	3.447	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225148572	WTJAJDBWGHPXAO-GOSISDBHSA-N	540.082	3.457	0	40	KGAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225314768	PRFDFVKHCBVIAI-XMMPIXPASA-N	559.685	3.446	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225360247	JIBZGSHUNAIMPM-ZWKOTPCHSA-N	540.082	3.455	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCCC2)cc1	260761512	DJYGDLAIHSNQQH-HXUWFJFHSA-N	548.681	3.313	0	40	KGAB	
COC(=O)c1cc(NC(=O)c2ccc(OC)c(S(=O)(=O)NCCc3ccccc3)c2)cc(C(=O)OC)c1	408713748	SANGJWZAGMPYGV-UHFFFAOYSA-N	526.567	3.042	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)OCC)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1	408877337	UZCSWMOHBPXTKJ-FQWPPLDYSA-N	521.595	3.005	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC	409103158	BDYWVRVGJZJGME-FJSZTYFPSA-N	607.729	3.453	0	40	KGAB	
COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409160631	VBWWCDURINDBCH-YOWYGEOISA-N	624.719	3.120	0	40	KGAB	
Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)n2C)C(C)C)cc1	409353853	STWQNQJPJKKWQD-XMMPIXPASA-N	550.685	3.454	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3OCC(=O)Nc3ccccc3)C2=O)o1	409399262	HHYRJRZHIYQNPE-CPNJWEJPSA-N	505.483	3.185	0	40	KGAB	
CC(=O)c1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)c1	798832	SQMURFNHQBAKIT-UHFFFAOYSA-N	511.991	3.069	0	40	KGAB	
COc1cc([C@@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)c2cnccn2)cc(OC)c1OC	920815	UVKIKGAXPXEHCY-RDPSFJRHSA-N	512.607	3.314	0	40	KGAB	
O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	2626663	LYTIYFXASYSVSJ-UHFFFAOYSA-N	508.552	3.000	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc(C(=O)OC)c1	3229071	PMEZZTJFNILNIJ-FQEVSTJZSA-N	514.581	3.076	0	40	KGAB	
Cn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2scc(-c3cccs3)c2c1=O	3325605	DNUIECPEZLTBCF-UHFFFAOYSA-N	562.720	3.475	0	40	KGAB	
COc1ccc(OC)c(-c2csc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)n2)c1	3430511	WWFQBXRYXBYECR-UHFFFAOYSA-N	519.601	3.109	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)cc2)n1	6156069	ONPYACZYEBVSMD-SFHVURJKSA-N	529.644	3.401	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n2[C@@H]1c1ccccc1	6225921	SHNNYWNRBOJZDQ-BUDOKORBSA-N	529.412	3.275	0	40	KGAB	
CCN(CC)CCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1	6511209	JRGLPSHAUXZPQF-IRPSRAIASA-N	611.719	3.093	0	40	KGAB	
CC(C)[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(Cc1cccnc1)C(=O)CN1C(=O)C(=O)c2ccccc21	8695826	OREQXZZJKFILLU-VWLOTQADSA-N	514.538	3.032	0	40	KGAB	
O=c1nc(C2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)[nH]c2c1nnn2Cc1cccc(F)c1	13565517	IJGVAWXYMWVJSA-UHFFFAOYSA-N	518.574	3.424	0	40	KGAB	
COc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2cc1OC	19360910	RAKMEVTWDRVWRD-DEOSSOPVSA-N	509.655	3.327	0	40	KGAB	
Cc1ccccc1CNC(=O)CN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1	24539347	HGAYTYHUZNIQDY-UHFFFAOYSA-N	504.612	3.305	0	40	KGAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)cc1Cl	37021534	FXWSYQNSYQHVDY-DOTOQJQBSA-N	510.012	3.051	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)[C@H](C)C1	95946367	ZBSUEIKLNDSQLM-CYBMUJFWSA-N	509.433	3.094	0	40	KGAB	
COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3ccc(C(=O)NCc4ccco4)cc32)cc1	101432352	VWDBITBRUAMSKN-UHFFFAOYSA-N	524.533	3.323	0	40	KGAB	
O=c1cc(CN2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)nc2sc(-c3cccc(F)c3)nn12	102350298	BTPXHHISMWZDBD-UHFFFAOYSA-N	538.001	3.256	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccccc1OC	103602449	YOMIMWXFNYCXMY-OFHGOEMBSA-N	512.971	3.189	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	103626945	GMXOXHIUIXDRFN-IOKRJLGCSA-N	557.422	3.298	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	113935888	JQWQRROKCPETIA-UHFFFAOYSA-N	530.599	3.241	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222519331	IEMSVZHNVYARFU-AUSIDOKSSA-N	549.690	3.201	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	222591476	VJCMUKJILHDDSZ-LJQANCHMSA-N	513.591	3.193	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222893188	ZJYAUQPMSGPPFQ-QFIPXVFZSA-N	553.681	3.413	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223704966	OFGKLJYRVXKNHE-QHCPKHFHSA-N	545.702	3.379	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223858703	ZWEKNPHQQZKTLY-MRXNPFEDSA-N	528.444	3.298	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224046232	BOZOQYCBKVLAAH-INIZCTEOSA-N	506.024	3.207	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224953238	QVJJJGLFOIYSBA-HSZRJFAPSA-N	533.691	3.092	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1	225774170	KCFFDYMSBFLKRR-UHFFFAOYSA-N	523.036	3.459	0	40	KGAB	
O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1	226089817	GRNSJQVMSUYFJP-UHFFFAOYSA-N	539.679	3.195	0	40	KGAB	
O=C(O)CCN(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	230494233	GQQUPWNDCRMQNX-FOHSLPDOSA-N	827.998	3.127	0	40	KGAB	in-vitro
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)[C@H](OC(C)=O)C[C@]54O)C3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1OC(C)=O	257347079	RRCWJIXGWABFDZ-QFNNTBSOSA-N	965.052	3.330	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	408855371	MDGWVXXYWWSAPU-GLSAMTQTSA-N	536.606	3.049	0	40	KGAB	
CS(=O)(=O)N1CCC[C@H](c2cnc(CCC(=O)NCCN3CCC4(CCCCCc5ccccc5OCCNC4=O)CC3)cn2)C1	643561451	MLZCMPUDXSZUGZ-NDEPHWFRSA-N	654.878	3.058	0	40	KGAB	
CCn1cc(C(=O)N2CCN(C3CCOCC3)CCCN(C(=O)COC)c3ccccc3C2)c(C2CC2)n1	643565524	IMENOAYNQOJPRN-UHFFFAOYSA-N	523.678	3.287	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(CCCN1CCOCC1)C(=S)Nc1ccc(F)cc1)OCCO3	891237	YUAQMIWQKIAONV-UHFFFAOYSA-N	512.607	3.360	0	40	KGAB	
C[C@H]1C[C@H](C)CN(C(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccco4)cc3)c(=O)c3ccccc32)C1	9616676	DOZTVVQVGCIJEA-SFTDATJTSA-N	528.609	3.239	0	40	KGAB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)NC(=O)c3ccc(OC(F)F)cc3)cc2)C1	12541339	JYKBORBLUPYODO-HZPDHXFCSA-N	524.542	3.068	0	40	KGAB	
COc1cc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)ccc1O	12703235	GAYLSHPGIPKETD-QFIPXVFZSA-N	523.615	3.294	0	40	KGAB	
COc1ccc([C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	20005770	USIAJNFXDRXRCX-XMSQKQJNSA-N	528.627	3.488	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	33738726	XIWVGDPYHWTJSB-MFUBYVTQSA-N	508.596	3.300	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)CNC(=O)c2ccco2)cc1OC	38145952	JNSBFCZDBLLFKX-AMGIVPHBSA-N	553.587	3.231	0	40	KGAB	
Cc1cc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)ccc1Br	60028611	WQIJLXPDCWAGFG-UHFFFAOYSA-N	553.460	3.358	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)c(Cl)c3)S(C)(=O)=O)cc2)n1	60060300	HBHQHNQVGGADCS-UHFFFAOYSA-N	542.014	3.091	0	40	KGAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)cc(C(=O)OC)c1	100074694	SZBULODHCSDODM-GETUCHRZSA-N	544.969	3.026	0	40	KGAB	
Cc1cc(C)cc(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)O[C@H](C(=O)NC3CCCC3)c3cccnc3)[C@@H]4C2=O)c1	100442845	OCFGDGFSLXAJPT-QSMFRWBDSA-N	501.583	3.328	0	40	KGAB	
O=c1nc2n(c(O)c1[C@H](c1cccc(Br)c1)c1c(O)nc3n(c1=O)CCCS3)CCCS2	101100078	MYWWNEMKSXOVBJ-CYBMUJFWSA-N	535.445	3.146	0	40	KGAB	
CN1CCC(N(C)C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C(=O)N(C)C3CCN(C)CC3)c2)CC1	102937375	CSAWIFSVIZZSTC-UHFFFAOYSA-N	576.163	3.473	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(=O)n(Cc3ccccc3)n2)ccc1N1CCOCC1	103011891	KFZSUGFGQYAZHU-UHFFFAOYSA-N	575.647	3.190	0	40	KGAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)c(=O)[nH]c1=O	103021863	KTANHMZVNKDETG-UHFFFAOYSA-N	547.612	3.027	0	40	KGAB	
CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	222661474	AHQPDDPIROHWFO-FNZWTVRRSA-N	537.638	3.253	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222671969	ZLEACEZDUMHMRJ-HSZRJFAPSA-N	602.507	3.330	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	222785435	PXPDYJHDMLOSOE-IBGZPJMESA-N	513.591	3.193	0	40	KGAB	
O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1	223208598	RWIIRKGCBMVNJB-MUUNZHRXSA-N	503.618	3.457	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccccc2)s1)c1ccc(I)cc1	223290629	JDJBZOKJGDDUKY-UHFFFAOYSA-N	514.370	3.214	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223752241	SDVUPCAKFQLEDS-NRFANRHFSA-N	543.686	3.480	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223981419	HLLQXYHCROWRLR-MRXNPFEDSA-N	515.554	3.033	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224995546	SGQMVRUQWBUURX-VQTJNVASSA-N	517.648	3.294	0	40	KGAB	
O=c1sc2cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2n1Cc1ccccc1	225742046	VZQKQOVEXCCJHP-UHFFFAOYSA-N	523.636	3.347	0	40	KGAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2O1	226071877	OUGCLHLJZQRFES-SANMLTNESA-N	519.623	3.198	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	408926957	NXPNKJURXRHTHA-ZZODWALSSA-N	580.400	3.013	0	40	KGAB	
CCOC(=O)Cn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409030140	CNPIQJCWOHJEHM-SSFLJUHMSA-N	661.733	3.267	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C3\C(=O)N(C)c4ccccc43)c2=O)=N1	409110660	XNXLRAUTOQZMLL-MYXKAAJQSA-N	506.587	3.221	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cn(CC(=O)N5CCOCC5)c5ccccc45)c(=O)n32)cc1	409153095	GWMZKIWDBMJCRC-YLKQWKBVSA-N	614.724	3.009	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)ccc1OC(C)=O	409273807	SYDRPEDOKUBRRM-HMAPJEAMSA-N	511.556	3.132	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(F)cc3)C2)ccc1OCCCn1ccnc1C	2037940786	QSKHWVXOZYTTKL-GDLZYMKVSA-N	540.636	3.283	0	40	KGAB	
COc1cc2cc(CN(C3CCCC3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2cc1OC	924897	PUCBSVLVVLUPCA-UHFFFAOYSA-N	500.573	3.450	0	40	KGAB	
COc1ccccc1CNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O	8593794	KGIYCCHHEMCLTC-UHFFFAOYSA-N	520.973	3.170	0	40	KGAB	
C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CSC(=S)N1CCOCC1	8964556	GMQFYOHBEHRUEM-GYWWUCTRSA-N	507.718	3.140	0	40	KGAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	33540898	JJZHZTHMMHKNHD-MLJBDGAYSA-N	520.607	3.385	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	60028647	DGPPPHVCBSAGOD-UHFFFAOYSA-N	600.557	3.423	0	40	KGAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4cc5c(cc4s3)OCO5)cc2)C[C@@H](C)O1	60209439	TYTYGFSTNFPNPM-IAGOWNOFSA-N	546.671	3.031	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](OC(=O)Cc2ccccc2)[C@H](NC(=O)c2ccccc2OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	79204438	GQDHKQKOEGTJLA-PGPQXSQJSA-N	633.650	3.301	0	40	KGAB	biogenic
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(OCC(=O)O)c4)c(=O)n32)c1	100220356	RYHPEDXHDIYYDB-JYXZFHPPSA-N	555.612	3.346	0	40	KGAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(O)cc2)cc1Cl	100284857	NTTOXKKZHJAVCV-UTKZUKDTSA-N	544.033	3.175	0	40	KGAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O	101108248	OOKZLVXRWDGOLS-RQYFMHENSA-N	538.535	3.261	0	40	KGAB	
CC(C)CN(C(=O)c1ccc(Br)c(S(=O)(=O)N2CCC(C)CC2)c1)[C@H]1CCS(=O)(=O)C1	103044094	GIEQWUPSKNOFRP-SFHVURJKSA-N	535.526	3.155	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222808250	GKGXTFSFANILKT-QGZVFWFLSA-N	526.055	3.067	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223057407	JKTSZFDOMULLPF-HNNXBMFYSA-N	622.323	3.373	0	40	KGAB	
CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccccn1)c1ccccc1)S(C)(=O)=O	223401855	XFLJXXCLQFAHLG-XMMPIXPASA-N	515.035	3.013	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224530636	ATNGJVOIPGPJSG-QFIPXVFZSA-N	519.664	3.049	0	40	KGAB	
Cc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	224807537	RJHUCTOWJJWQKB-RUZDIDTESA-N	533.650	3.304	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225165171	UJNBDTXEYNNOLR-FQEVSTJZSA-N	518.655	3.305	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1	225595680	SOFGYQWXZWRBJA-UHFFFAOYSA-N	513.663	3.351	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1	226084804	PFAOBHWQHICVEW-UHFFFAOYSA-N	573.693	3.018	0	40	KGAB	
CC1=NS(=O)(=O)c2cc(C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2N1CC(C)C	226095113	DNHJLDMYQMSBSJ-UHFFFAOYSA-N	532.688	3.027	0	40	KGAB	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)[C@H]21	257198739	HOEQSKLDLWIEGT-IGKOOGGESA-N	554.603	3.016	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)Oc3ccc(C(C)(C)C)cc32)cc1	260890945	VQIMVYQXMCCOEX-MUUNZHRXSA-N	631.773	3.395	0	40	KGAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260895050	SIRDVUVWIDOXJV-LJQANCHMSA-N	507.628	3.322	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261119263	ZAVKMSDSBVIOND-OALUTQOASA-N	509.072	3.285	0	40	KGAB	
Cc1c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3)C2)ccc(Br)c1Cl	408663708	BFCNERKUYWBVRH-AWEZNQCLSA-N	508.756	3.086	0	40	KGAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2	408831927	HTWGSILXTYDNFC-GMPUOFRTSA-N	520.607	3.049	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)CC1	409173627	MYFJIPDGMZCCRN-UHFFFAOYSA-N	556.422	3.288	0	40	KGAB	
Cc1noc([C@@H]2CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)C2)n1	643558181	GUEAUOCIIYYZSH-HSZRJFAPSA-N	509.651	3.088	0	40	KGAB	
Cc1c(C(=O)N2CCC3(CCCCOC[C@H](C)NC(=O)[C@H](C)NC3=O)CC2)cccc1N1CCCCC1	643564076	DHBSTYWHECHSBX-GMAHTHKFSA-N	512.695	3.418	0	40	KGAB	
CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCN3CCCC3=O)Cc3ccccc31)N2Cc1ccccn1	643567400	FTVDPDBHTUJCDP-IZZNHLLZSA-N	503.647	3.213	0	40	KGAB	
COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N23)c1	2968597	GAGLCVGNZGLPTE-QFIPXVFZSA-N	571.615	3.461	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2	3358496	RAEXEIPUCFYPGR-KRWDZBQOSA-N	518.588	3.215	0	40	KGAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074489	GKVSOZNIEFSHQW-JTHBVZDNSA-N	512.561	3.282	0	40	KGAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2c(C(=O)OC)sc3ccccc23)cc1	9404689	BXSJFSDLLKTPKD-UHFFFAOYSA-N	506.602	3.224	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NC[C@@H]1CCCO1	12887448	KRFNIBVBZRNIBR-HGGVDMMUSA-N	514.626	3.464	0	40	KGAB	biogenic
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4OC)CC3)cc2c1	19973275	CKJPYGYRTZXBIH-XMMPIXPASA-N	503.607	3.198	0	40	KGAB	
Cc1nn(C)cc1[C@H](C(=O)NC1CCCCC1)N(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1	33356872	MDEMMYCIEKPEPM-AREMUKBSSA-N	549.653	3.096	0	40	KGAB	
O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1	59780893	OOMZNTVALBMHRC-HHHXNRCGSA-N	545.615	3.096	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccccc2)cc1OC	59923573	RASBDQARDSORAU-UHFFFAOYSA-N	583.648	3.129	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N=3)ccc1OC(C)=O	97946348	DYOPAGSQZKDGEP-QCHPHUCNSA-N	526.998	3.386	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)cc1OC	100277390	VJEPDFDKJOFHCL-CUNXSJBXSA-N	578.601	3.155	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccco3)n2)cc1OC	100277495	PLTHXBQLVQCIJN-CLOONOSVSA-N	566.640	3.077	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](c2ccc(C)o2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1	100324815	AWEYCXMOWVEEON-QHCPKHFHSA-N	533.610	3.434	0	40	KGAB	
COc1cc([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)ccc1O	100872364	JASCCSNAPRXDQW-RBJAJLLZSA-N	544.651	3.123	0	40	KGAB	
C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)C(=O)NC12CC3CC(CC(C3)C1)C2	105484485	IHTBLPBNUSITNH-GLCHGYBISA-N	538.626	3.287	0	40	KGAB	
CCCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OCC	106709298	QEHJULGMLXQJAY-ATVHPVEESA-N	560.410	3.374	0	40	KGAB	
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)cc1	163698623	CPXOZXFPIYEYGU-QCHPHUCNSA-N	648.475	3.345	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222878756	QNAGDEKNYLOBAY-SFHVURJKSA-N	507.628	3.241	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223268008	CQWGZFSPSMMQQB-LJQANCHMSA-N	535.638	3.434	0	40	KGAB	
CC[C@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224144140	PVHVIOVAVQYZOO-GFCCVEGCSA-N	513.450	3.293	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cc(C)cc(C)c2)cc1	224438484	SZUZLOCBXIAOPX-UHFFFAOYSA-N	601.747	3.023	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224547715	FFQIYRKBCYGCRR-QHCPKHFHSA-N	531.675	3.336	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225082728	CXYVBQMWQGQLQA-VQTJNVASSA-N	506.644	3.079	0	40	KGAB	
O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NCc1ccc(OC(F)(F)F)cc1	252498142	QUZLERGBIXXWDI-UHFFFAOYSA-N	540.542	3.268	0	40	KGAB	
CN1CCN(C(=O)CC2(COc3ccc(F)cc3)CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)CC1	257236161	HBALGYWOZIFEQD-UHFFFAOYSA-N	525.593	3.118	0	40	KGAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC)S(C)(=O)=O	260863235	YFDGZLZUKVNEGG-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260952285	KALBYVILRGGQBE-CLOONOSVSA-N	531.675	3.386	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	260968315	MBLSUQIGMFZNEQ-REWPJTCUSA-N	520.671	3.469	0	40	KGAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc(F)c3)c(OC)c2)C1=O	408548994	PAAGWLUKZCEVDA-LZYBPNLTSA-N	540.285	3.084	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)ccc1OCC(=O)OC(C)C	408600923	HGUKLJASPCTKFG-JLPGSUDCSA-N	553.637	3.411	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccccc2)cc1OC	408625694	VXCSTBMXJYWMLS-OAQYLSRUSA-N	553.637	3.447	0	40	KGAB	
COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)c1	408654667	KTIVOEVLVDVHFR-CYBMUJFWSA-N	543.882	3.051	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408769544	NQWCIULYNPKPGK-ZYDFGXJWSA-N	601.475	3.349	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408933958	BWDZRPIHHCPMAT-VMOHIOPYSA-N	514.987	3.087	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409086198	GJZWTQRGJBFCMW-MWKGPOOMSA-N	541.073	3.187	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409150406	BXPCVJPWHFKGPV-HTCWZNLXSA-N	596.105	3.462	0	40	KGAB	
COc1ccccc1NC(=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	409389393	YMUUUETYFMIFJT-SVBPBHIXSA-N	639.566	3.037	0	40	KGAB	
CC1CCN(CC(=O)N(C)CCCC[C@H]2C(=O)N(C)CCCCc3ccccc3OCC(=O)N2C)CC1	643559946	VUCWJYDMWYAWSL-VWLOTQADSA-N	514.711	3.048	0	40	KGAB	
COc1cc2c(=O)c(-c3ccc(OC(=O)[C@H](C)OC(=O)[C@H](C)OC)cc3)coc2cc1OC(=O)[C@H](C)OC(=O)[C@@H](C)OC	2061000588	LWMGFDYEONPING-MHORFTMASA-N	600.573	3.213	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(OC)c(OC)c2)cc1	6074429	ALFHSXHWZUBETI-OAQYLSRUSA-N	541.630	3.153	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1OC	6074933	DDPTZYXBMHNPLW-FQEVSTJZSA-N	529.594	3.283	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)c(OC)c1	6074944	TZQUSTXVRNVBID-FQEVSTJZSA-N	529.594	3.283	0	40	KGAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)N2CCC(C)CC2)cc1	6148924	TTWWWVIOMZNZGS-VWLOTQADSA-N	504.591	3.410	0	40	KGAB	
COc1ccc(CN(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)C(=S)NCCCN2CCOCC2)cc1	6239737	WWGZRBNDDZCXIH-UHFFFAOYSA-N	540.686	3.153	0	40	KGAB	
Cc1c(N2C(=O)c3ccc(C(=O)OCC(=O)c4cccs4)cc3C2=O)c(=O)n(-c2ccccc2)n1C	9065079	WFLKKBDFYXLEJW-UHFFFAOYSA-N	501.520	3.386	0	40	KGAB	
Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2N2CCC3(CC2)OCCO3)cc1	9203172	KNPHGUHURRQIMI-UHFFFAOYSA-N	520.654	3.460	0	40	KGAB	
COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)N4CCCc5ccccc54)nn23)cc1	9578560	YEIUTXNOOGEVCX-UHFFFAOYSA-N	502.600	3.177	0	40	KGAB	
CCOc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1	12486684	YSEKBSFXAPVYHS-JYFHCDHNSA-N	505.571	3.478	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1	12540991	JKEJMBLGUBVCDO-UHFFFAOYSA-N	511.566	3.464	0	40	KGAB	
Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1	15277263	ZPHATADRWQPYCM-UHFFFAOYSA-N	504.656	3.468	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)NC2CCCCC2)C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)c1	19941257	RYOQCORFCDKLCJ-DIPNUNPCSA-N	527.643	3.201	0	40	KGAB	
O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1	34890121	UGOFLOSNOSSVJG-QHHAFSJGSA-N	501.927	3.355	0	40	KGAB	
COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@H]4CCCO4)CC(=O)N32)cc(OC)c1OC	43741158	GKZSVBLZGICNGG-GLEILKSWSA-N	505.571	3.058	0	40	KGAB	
CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1	98005828	GFIOPFDTUAHYOR-AREMUKBSSA-N	565.740	3.389	0	40	KGAB	
O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1	102935753	QJISYHIFCKMABH-QFIPXVFZSA-N	561.707	3.383	0	40	KGAB	
CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1OC	103017144	XROZQCOQULGLLG-UHFFFAOYSA-N	573.693	3.179	0	40	KGAB	
COc1cc(NC(=O)[C@H](CCCC(=N)N)NC(=O)[C@H](CCCC(=N)N)NC(=O)[C@H](C)NC(=O)OCc2ccccc2)cc2ccccc12	150350516	CLLDYULOFWTJBM-PUUVEUEGSA-N	660.776	3.284	0	40	KGAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)c2ccccc2O1	222649246	PAQXYZLVIXPKLJ-HHHXNRCGSA-N	549.649	3.397	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	222957280	GOCKXBQUXQIITD-CQSZACIVSA-N	504.411	3.452	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222990739	JPYHGAHIPAUVTM-NRFANRHFSA-N	531.675	3.338	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223164605	XKYUJZDHXIVLKI-OAQYLSRUSA-N	517.648	3.294	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223701517	DWEZGWYCRPAPBU-QHCPKHFHSA-N	502.681	3.064	0	40	KGAB	
COc1cccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223849183	QDFMIYKWGYAZMN-UHFFFAOYSA-N	500.573	3.103	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224390191	ZNKODIJGOLMSSD-QFIPXVFZSA-N	533.622	3.187	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224464064	FRNZWTFSFCZEEI-SFHVURJKSA-N	554.507	3.413	0	40	KGAB	
O=C(C1CC1)N1CCc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccc21	224829125	XMUITXNESIZDOU-UHFFFAOYSA-N	503.646	3.351	0	40	KGAB	
COC(=O)c1cc(Nc2cnn(C34C[C@@H]5CC(C[C@H](C5)C3)[C@H]4C(=O)O)c(=O)c2Cl)cc(C(=O)OC)c1	245232267	SFRSWRCYXKYOCG-TWLIMQGWSA-N	515.950	3.450	0	40	KGAB	
COc1ccc([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	253387621	RTSLCKYZGHFXEN-BEZDPQFQSA-N	528.652	3.418	0	40	KGAB	
CCCCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)c4ccc(OC(C)=O)cc4)N4N=CC=C[C@@H]4[C@@H]3C2=O)cc1	253487662	NRTHGKVIDOLOJW-ROHNOIKCSA-N	529.549	3.166	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC(C)C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408601575	KOQWPVMAKDMKNX-JYXZFHPPSA-N	564.660	3.446	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(O)c(OC)c3)c2=O)=N1	408871622	HXEGSBXJOVSZPK-PNZYDNNZSA-N	538.622	3.310	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC(=O)O)c(OCC)c4)c(=O)n32)cc1OCC	408937617	HAFBNKHLDFIGPO-UTWPHBJQSA-N	617.076	3.331	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(OCC(=O)O)c4)c(=O)n32)cc1	409041221	ZTTPUGNZJNEQRC-BLJGQIRFSA-N	536.606	3.049	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409115192	JGCWSLPAJQVXNL-SBXHHDGASA-N	625.545	3.230	0	40	KGAB	
CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)Cc3ccc(OC)cc3)n2CC)c1	409355226	CBHWGWCMADOXPE-UHFFFAOYSA-N	525.631	3.463	0	40	KGAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1O[C@H](C)C(=O)OC	409400898	UWSJCABNMFLEIB-DZZSIBQASA-N	506.895	3.152	0	40	KGAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(C)C2)CC1	643570706	OUAIIMPYQNLSBG-UHFFFAOYSA-N	515.676	3.302	0	40	KGAB	
COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C]2C(N)=O)cc1OC	1560406190	NBVJLUHIXMPQRZ-LBNVMWSVSA-N	619.503	3.464	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	1374900	NGTNRPPYKSLLQG-QHCPKHFHSA-N	532.601	3.311	0	40	KGAB	
CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)N(C)c5ccccc54)c(=O)n32)cc1	1466761	JSKMISGCICPJJO-HOGKFDNTSA-N	519.648	3.255	0	40	KGAB	
CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c1	3412355	XXLJENBZAJGXHO-UHFFFAOYSA-N	540.088	3.373	0	40	KGAB	
COC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](C)O	5221965	YFDCTGFDDUMDKJ-NWIVXPOESA-N	681.787	3.224	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1N	12467154	ANMBCQQIVQJGIS-JOCHJYFZSA-N	519.558	3.373	0	40	KGAB	
CCOc1ncccc1C(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2OC)c1	12580844	FEZWKRNWYQEHDC-UHFFFAOYSA-N	512.588	3.379	0	40	KGAB	
COc1ccc(CCNC(=O)CCCCCn2c(SCC(=O)NC[C@H]3CCCO3)nc3cc4c(cc3c2=O)OCO4)cc1OC	29748882	HGVBQRBYMZEPHX-JOCHJYFZSA-N	640.759	3.449	0	40	KGAB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@@]2(O)CCCC[C@H]2[C@H]1c1ccc(O)c(OC)c1	35807041	GTSHSTJFTSYFBU-YCWFECCTSA-N	535.641	3.451	0	40	KGAB	biogenic,in-vitro
COCCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	44886282	ITRXRKCRMZKZNJ-QFIPXVFZSA-N	501.649	3.066	0	40	KGAB	
Cc1ccc(CNC(=O)CCNC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)cc1	46085980	RNYDPCXYNYZXID-UHFFFAOYSA-N	501.008	3.157	0	40	KGAB	
COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2cc(OC)ccc2OC)cc1	97985158	CAKYRQKWNBSAFB-UHFFFAOYSA-N	640.744	3.204	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)cc1OC	100277355	VIPDNRYOSSRINE-NGQVCNFZSA-N	632.649	3.290	0	40	KGAB	
Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccc3c(c2)OCCO3)[C@@H](C)C(=O)NC2CCCCC2)cc1	100331116	BOLPUGCERFONDC-MRYREAQLSA-N	541.670	3.324	0	40	KGAB	
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](CCSC)C(=O)O)CC1	100775814	ZGCNXNXIDVOLGB-FQBWVUSXSA-N	501.690	3.171	0	40	KGAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1	101110546	MYLAWIQSDXQQPT-YTEUAAESSA-N	538.535	3.400	0	40	KGAB	
CC1=CC(C)(C)N(C(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c2ccc(OC(=O)CN3C(=O)[C@H]4CCCC[C@H]4C3=O)cc21	101162077	NRVFSIPBLSKDGU-CWBXHPNXSA-N	575.662	3.471	0	40	KGAB	
CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(C)cc1	104374188	WPNHKCFEVKZTGM-UHFFFAOYSA-N	573.693	3.249	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	105498060	CDSGUCWMSYUQPN-CBYYHRJHSA-N	538.622	3.223	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222531624	LPCJOAYGCZKZPL-GAJHUEQPSA-N	525.618	3.462	0	40	KGAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)COc4ccc(S(=O)(=O)N(C)C)cc4)cc32)cc1	222756529	WBVNQVGWVGXKRU-UHFFFAOYSA-N	509.584	3.166	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223253371	BKBLUJIYSCKFEP-SANMLTNESA-N	565.692	3.308	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@@H](C(=O)NCCCO)c2ccccc2)cc1	223533628	NRFACZZJSMKBHL-SSEXGKCCSA-N	579.719	3.337	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224659618	XBZLMWJTUUWOIM-HSZRJFAPSA-N	513.660	3.499	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224804195	DEYCFVIOWZGCRH-QGZVFWFLSA-N	518.035	3.351	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225153067	TXQIQEDFYZESGT-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225170286	UGHFCYMKPZZIBC-IBGZPJMESA-N	536.645	3.444	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225212017	AKHDBARAHBGFPU-FQEVSTJZSA-N	524.039	3.168	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225671714	GVCSFYYUQMBKHV-KRWDZBQOSA-N	540.480	3.166	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	226025632	JZUAGONEQFQMQG-UHFFFAOYSA-N	594.553	3.352	0	40	KGAB	
CC(=O)O[C@H]1[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	253522747	PPFUFQNAUPRSAK-FLLUGCQOSA-N	792.743	3.119	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	260574444	ZCENNGXZNMLTJG-OAQYLSRUSA-N	569.680	3.461	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	260762547	QKGNXDGQEGVFEP-AREMUKBSSA-N	541.645	3.377	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260828958	ZTEBEHGZLPZTJR-HXUWFJFHSA-N	531.675	3.254	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261031536	XGAIQMZMCGNKRJ-CVDCTZTESA-N	549.690	3.201	0	40	KGAB	
CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)cc1	408663482	YKAGCSTVMIIPOW-MRXNPFEDSA-N	503.349	3.469	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408772527	MMDYCYRWIYPSAC-OLROSQPISA-N	547.402	3.414	0	40	KGAB	
CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n21	409012993	JOURTNFPCFYGAE-ASSGYOTOSA-N	552.649	3.231	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(OC)cc(OC)cc3OC)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409101444	UAZJHLLUHGOAKL-QPJBPQEWSA-N	581.691	3.147	0	40	KGAB	
COc1cc([C@H](CC(=O)NC[C@@H](c2cc(OC)c(OC)c(OC)c2)N(C)C)c2oc(C)cc(=O)c2O)ccc1O	604405587	RGLHLKJIFMRJLU-PMACEKPBSA-N	556.612	3.335	0	40	KGAB	biogenic
Cn1c(CNC(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)nc2ccccc21	643552961	DMMGKETYNSWZEU-UHFFFAOYSA-N	503.647	3.193	0	40	KGAB	
CCn1nc(-c2ccccc2)cc1C(=O)N1CCC2(CCCCOCCCNC(=O)[C@H](C)NC2=O)CC1	643564072	COAAMDGVEDTTGB-NRFANRHFSA-N	509.651	3.004	0	40	KGAB	
COC(=O)N[C@H](C(=O)N1CCCC1=c1ncc(=c2ccc(=C3C=C[C](c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)C=C3)cc2)[nH]1)C(C)C	1560403748	OPKURNZUHTXYQW-XLDNGHKCSA-N	737.882	3.475	0	40	KGAB	
NS(=O)(=O)c1ccc(CCNC(=O)Cc2csc(Nc3nc(=S)[nH]c4ccccc34)n2)cc1	2949198	JFAOLRDRYUAYKX-UHFFFAOYSA-N	500.631	3.041	0	40	KGAB	
COc1cc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc(OC)c1OC	6906362	HCAVWPMUHHNLLJ-OAQYLSRUSA-N	545.662	3.035	0	40	KGAB	
COC(=O)[C@@H]1Cc2ncn(Cc3ccc(OC)cc3)c2CN1S(=O)(=O)c1cccc(C(F)(F)F)c1	12530274	OOSQMGDXFUTCBS-FQEVSTJZSA-N	509.506	3.247	0	40	KGAB	biogenic,in-vitro
C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21	20095120	OVYXRKHJVQFKOT-KMWHNHHYSA-N	505.162	3.365	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	22427804	UQCOFMKUTDMILH-UHFFFAOYSA-N	517.629	3.216	0	40	KGAB	
COc1ccc(C(=O)NCCNC(=O)c2ccc(OC)c(I)c2)cc1I	97940315	KEYJFJORIPONPM-UHFFFAOYSA-N	580.160	3.073	0	40	KGAB	
C[C@H](NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)c1ccc(S(C)(=O)=O)cc1	139845732	KHCCPTLFSHTHIM-NRFANRHFSA-N	541.695	3.088	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222544624	IJWWLDMFEVQAKM-WMZHIEFXSA-N	536.670	3.169	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223344018	ZAUZDMIHJXYXKD-HXUWFJFHSA-N	516.447	3.321	0	40	KGAB	
O=C(NCCO)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223453422	UPPYEATVJMHCLF-LJAQVGFWSA-N	567.683	3.421	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223963289	ZXAOAKCOPROQKN-KRWDZBQOSA-N	568.490	3.277	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)c1	227142670	OIAMYOZQFUGTDR-QARNNDALSA-N	521.639	3.227	0	40	KGAB	
C[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C[C@H]2CCCO2)cc1	245229589	BOIOJZXTZNCJBR-LFAGZIFBSA-N	549.715	3.352	0	40	KGAB	
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@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@H](C3(C)C)[C@](O)(OC(=O)c3ccccc3)[C@H]12	252515380	JGTSSNVWDBRULX-LRCCPIAISA-N	807.890	3.465	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	260911402	FSHRIRPDPSRUKU-URXFXBBRSA-N	502.681	3.064	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)NC2CCCCC2)c1	408678539	SOWIGXVVKDKUKU-UHFFFAOYSA-N	506.577	3.362	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408906812	KSAZCZDZDLFZJZ-JDCXBEBJSA-N	508.596	3.214	0	40	KGAB	
CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)c1	408936740	FWGGSESVLKKSBE-AKKXDVJXSA-N	508.596	3.214	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(F)cc1	409119805	SYXQWUNDSINAFH-GOBJLOIFSA-N	556.413	3.047	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	409152716	LBHWJJKPDYGZIJ-ZKEKZPBLSA-N	635.142	3.274	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1	409184574	MENNYWOCNOXRNZ-UHFFFAOYSA-N	534.682	3.278	0	40	KGAB	
CC(C)c1ccc(OCCNC(=O)[C@@H]2CC(=O)N[C@H](Cc3ccccc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)cc1	643550990	PBMGNPRLJKWJGO-URLMMPGGSA-N	600.716	3.072	0	40	KGAB	
Cc1cccc2c1OCCCNC(=O)C1(CCCCNC2=O)CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1	643557310	YLQDSQBRFWYFCT-UHFFFAOYSA-N	550.656	3.243	0	40	KGAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)NCc1cccc(CN2CCOCC2)c1	643558140	DSJCTOBBEJMXGS-UHFFFAOYSA-N	548.728	3.139	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccccc1OC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	1374822	DSFMPXRGGLBMNL-QFIPXVFZSA-N	548.600	3.011	0	40	KGAB	
COc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc3nsnc23)cc1Cl	3221635	QXNFPTRLQHLBIB-IBGZPJMESA-N	561.041	3.425	0	40	KGAB	
CCc1cccc2c(C(=O)COC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c[nH]c12	3380887	PTGRLZIHWPLACA-UHFFFAOYSA-N	512.584	3.328	0	40	KGAB	
CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2	6074948	ANRWYKFKXOTMSN-FQEVSTJZSA-N	527.578	3.037	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC(=O)NCc3ccccc3)c(=O)n2[C@H]1c1ccc(O)c(OC)c1	8397768	HSKCWRCMVNKTIW-OGEXXFCLSA-N	613.692	3.208	0	40	KGAB	
CCOc1ccccc1N1C(=O)[C@H]2C3C(C(=O)OC)=CC(Br)([C@@H]2C1=O)[C@@H]1C(=O)N(c2ccccc2OCC)C(=O)[C@@H]31	8403147	SPYWZTMYLFFYMB-YPFCURGGSA-N	623.456	3.272	0	40	KGAB	
COc1cc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)ccc1O	12479837	OQUCWVFWIRPYHU-QFIPXVFZSA-N	525.631	3.397	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CCCC2)c(OC)c1	12480242	KBCMWUTURLOWLG-KDYSTLNUSA-N	521.618	3.256	0	40	KGAB	
CCOC(=O)C1=C(CSc2nnc(COc3ccc(Cl)cc3)n2N)NC(=O)N[C@@H]1c1ccc(C)o1	12741566	KYERJDXNYKEATM-LJQANCHMSA-N	518.983	3.089	0	40	KGAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1	13557521	AJRZMPNTSWDWIK-GBXYDCMPSA-N	510.525	3.483	0	40	KGAB	
Nc1c(I)cc(I)c(CCC(=O)O)c1I	29413387	BVDHMFVGWNGIQE-UHFFFAOYSA-N	542.880	3.100	0	40	KGAB	
COc1cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc(OC)c1OC	59331764	BWQCAYNNTLFOFM-UHFFFAOYSA-N	524.599	3.395	0	40	KGAB	
COc1c(O)cc([C@@H]2Oc3c(c(O)cc(O)c3[C@@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)cc4)[C@@H]3O)C[C@@H]2O)cc1O	85935205	JPFCOVZKLAXXOE-YOELTNQESA-N	592.553	3.298	0	40	KGAB	
O=C1C[C@@H](N(O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)C(=O)N1c1cccc(C(F)(F)F)c1	101036725	SCQXSGRWIAJYBY-HZPDHXFCSA-N	515.366	3.379	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Br)c3)S(C)(=O)=O)cc2)n1	216381803	VXJNHUAZVZBWDA-UHFFFAOYSA-N	568.475	3.061	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223128414	HJFQMIRDOPKNQC-HXUWFJFHSA-N	517.648	3.213	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223607879	RUHBHURNZXPQNF-OAQYLSRUSA-N	519.664	3.192	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223968332	MSUVQIRHNIUQIA-QGZVFWFLSA-N	557.486	3.145	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224900034	LFGPUZRRKCQRSC-HSZRJFAPSA-N	547.674	3.160	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	225186569	AENDUEOLNNJWPI-NRFANRHFSA-N	509.628	3.444	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCCO2	260929392	WEOVMHLZXNHLHG-LJQANCHMSA-N	552.093	3.457	0	40	KGAB	
CCOc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)ccc1OCC(=O)OC	409058495	NLOAFGDDLGIAHL-WQRHYEAKSA-N	518.975	3.438	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	409152894	BZHDINGRXYEQQK-RGDUZTMSSA-N	605.713	3.207	0	40	KGAB	
CCC(CC)C(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C)CC3)[C@@H](/C=C\COc3ccccc3C1)C2	514287649	UHVDRLLYQRJAFZ-RWKVZWLJSA-N	524.706	3.029	0	40	KGAB	
O=C(Cn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2)c1=O)NCc1ccc(Cl)cc1Cl	1889278285	OWLHBBCVUMLCEL-UHFFFAOYSA-N	511.365	3.425	0	40	KGAB	
COC(=O)c1cc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(Cl)cc2)cc(C(=O)OC)c1	11024242	IQUFATFUQJASFF-UHFFFAOYSA-N	527.946	3.066	0	40	KGAB	
O=C(NCC(=O)N(c1ccc2c(c1)OCO2)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1cccs1	12489905	TXHCGSOOHMSILE-CPJSRVTESA-N	521.595	3.276	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1	12492517	PKRQZDYXCIDDIF-YKSBVNFPSA-N	500.596	3.374	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OCC)c(C)c2)CC1	22247374	NXOLVOWNTLTMDL-HSZRJFAPSA-N	502.633	3.085	0	40	KGAB	
CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)COc2ccc(C)cc2)c1	35378701	OBXPFTHSOVYAPD-UHFFFAOYSA-N	511.556	3.294	0	40	KGAB	
CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(c4ncc(Br)cn4)CC3)c2c1	36360633	YJGUUHVVFWNFOB-IBGZPJMESA-N	501.385	3.263	0	40	KGAB	
Cc1ccc(-c2cc(C(=O)OCC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)c3ccccc3n2)o1	38152199	HJSKSSMQSXETFN-UHFFFAOYSA-N	539.548	3.104	0	40	KGAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)S(C)(=O)=O)cc1	59886114	JTPMYJONQBIFCL-QGZVFWFLSA-N	563.654	3.306	0	40	KGAB	
O=c1[nH]c(-c2ccccn2)nc(O)c1C(c1ccc(OC(F)F)cc1)c1c(O)nc(-c2ccccn2)[nH]c1=O	97971438	QLJAHIDLGRBRSK-UHFFFAOYSA-N	532.463	3.170	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n2[C@H]1c1ccc(OC)cc1	100185633	XZMHNLICTWKAET-MRCZTLKWSA-N	559.438	3.284	0	40	KGAB	
COc1cccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)c1	100310251	QGUVUQNTVDXIAU-QHCPKHFHSA-N	537.642	3.371	0	40	KGAB	
Cc1c(CC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)c2ccccc2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12	102496942	BEKUYSXAYPATQD-PMERELPUSA-N	599.571	3.371	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C(C)(C)C)cc3)S(C)(=O)=O)cc2)n1	139677222	OCZOIJGGJDZKSG-UHFFFAOYSA-N	531.660	3.288	0	40	KGAB	
Cc1nnc2nc(N3C(=O)c4cccc5c(N6CCOCC6)ccc(c45)C3=O)nc(N3C(=O)c4cccc5c(N6CCOCC6)ccc(c45)C3=O)n12	150429543	IVCFLAUNNVKNPN-UHFFFAOYSA-N	695.696	3.409	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222572461	PNAJVMJRZOVHIQ-DEOSSOPVSA-N	533.572	3.256	0	40	KGAB	
Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21	222773639	VNTNKQCLZIZJFL-MUUNZHRXSA-N	563.676	3.311	0	40	KGAB	
C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222862123	HVXYXBXPCOHHTD-HXUWFJFHSA-N	555.628	3.050	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224107086	LVRORDDIYQYLFZ-OAQYLSRUSA-N	531.675	3.194	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225296120	DMLGYBKEZPTTHI-LJQANCHMSA-N	526.442	3.472	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	225555651	HPJFMLAWXPDDBW-AREMUKBSSA-N	507.656	3.456	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)(C)C)cc1	260940466	IOSLFUFESSTZNY-LJQANCHMSA-N	506.644	3.079	0	40	KGAB	
COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)cc(C(=O)OC)c1	408694416	GGQWUZYOINDQNH-UHFFFAOYSA-N	506.602	3.021	0	40	KGAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc(I)c1OCC(=O)O	408969220	JLPCJMLWPFLOCI-RJFKIUDMSA-N	752.580	3.299	0	40	KGAB	
CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n21	409011512	FVEBSSJLAFMFPV-ZMIGGIFCSA-N	552.649	3.149	0	40	KGAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409068074	KBYGWRASYQILLW-UHFFFAOYSA-N	525.602	3.090	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	409154499	OTCILIVSVHIASO-OXDPQRGISA-N	644.750	3.019	0	40	KGAB	
CCOC(=O)[C@H](C)Oc1c(I)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	409398423	ARVOVVSCEXBAMG-PFSWGADMSA-N	598.346	3.103	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	1278087	CCFYECHRDMABMS-VOZFUJEASA-N	555.653	3.263	0	40	KGAB	
COc1cc(Cl)c(C)cc1NC(=O)COC(=O)/C=C/c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1Cl	3379180	RMRAOGGOMCYUPH-ISZGNANSSA-N	516.403	3.370	0	40	KGAB	
COc1cc(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)cc(OC)c1	4236815	GJVQCXQHRPFZBP-NTVXZTEHSA-N	548.677	3.180	0	40	KGAB	biogenic,in-vitro
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccco1	9193782	WXSLFSYYJYCONH-CUNXSJBXSA-N	501.587	3.441	0	40	KGAB	
S=C(NC1CCCCC1)N1CCOCCOCCN(C(=S)NC2CCCCC2)CCOCCOCC1	13136200	SSXVQELOCGLQHU-UHFFFAOYSA-N	544.828	3.085	0	40	KGAB	
COc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCCCN3CCOCC3)o2)cc1	13692659	RNBIDJIRVNFOFO-UHFFFAOYSA-N	515.588	3.088	0	40	KGAB	
CCc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(CC)CC2)sc1C	33000535	QKJHFONQFDXCLL-UHFFFAOYSA-N	506.694	3.034	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1	60060136	YZRHIYBFSHGOAG-UHFFFAOYSA-N	556.106	3.314	0	40	KGAB	
CCCCN(C(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	72104514	HYLAHLBFSFGJQH-UHFFFAOYSA-N	547.612	3.027	0	40	KGAB	
O=C(CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccccc1	100380760	SPISMBLNAFCHOD-JOCHJYFZSA-N	535.688	3.106	0	40	KGAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccc(OC)cc1OC	102252506	YOBWFKNHHZGVED-FGZHOGPDSA-N	534.535	3.251	0	40	KGAB	
COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)cc1S(=O)(=O)N1CCOCC1	103067324	GYYQWNBTPFPDNR-UHFFFAOYSA-N	525.008	3.150	0	40	KGAB	
CC(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(F)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170621349	KSGPMKWMLQWNHQ-OOLDPQGUSA-N	586.521	3.061	0	40	KGAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1Cl	215965369	SEQMQOZGLLQULM-OAHLLOKOSA-N	539.035	3.338	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222583253	LGJOTNHQXBCBMC-NFBKMPQASA-N	533.691	3.234	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222808316	GKGXTFSFANILKT-KRWDZBQOSA-N	526.055	3.067	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223084027	IAVLTIMRYRTVEJ-HXUWFJFHSA-N	506.644	3.081	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223462611	VRMAVKGNBGZRJW-GOSISDBHSA-N	510.056	3.303	0	40	KGAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	223475794	WRQCDFFTMIZZBR-FQEVSTJZSA-N	500.448	3.355	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	224325634	LTJNUBDKDJOKPM-HXUWFJFHSA-N	510.056	3.448	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	224325775	LOCGJZUVXNEQGV-JOCHJYFZSA-N	510.056	3.448	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224530681	ATNGJVOIPGPJSG-JOCHJYFZSA-N	519.664	3.049	0	40	KGAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224598532	XJMPMJFZSFOPNB-MHZLTWQESA-N	595.718	3.399	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224963764	QBJNJQPYVDYCHX-IBGZPJMESA-N	519.639	3.467	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225153673	PQRKBKXEXORYAG-QZTJIDSGSA-N	538.066	3.209	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225570510	JEDJAHXYSIHODP-QGZVFWFLSA-N	506.024	3.207	0	40	KGAB	
Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)c1	226084659	QYJKEDWONBAQJD-UHFFFAOYSA-N	557.694	3.318	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	260806622	SJNHSFVZHKGLLY-OAQYLSRUSA-N	543.686	3.398	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCCC2)c1	260827796	YZCXRSVDBFOXNQ-JOCHJYFZSA-N	514.692	3.474	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(N(CC)CC)o4)c(=O)n32)cc1OCC	408933031	GUUTXKQHHCJDMS-FCKOQQNDSA-N	525.627	3.255	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@@H]1c1ccccc1OC	409100099	PVHWELGUNVUJGI-DILWRCETSA-N	577.444	3.310	0	40	KGAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCC(=O)O)C1=O	409221125	LEXZWIAVTKSYEA-LICLKQGHSA-N	502.321	3.006	0	40	KGAB	
O=C(CN1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)Nc1ccc2c(c1)OCCO2	1615130680	YXMDBZYGWGLTSM-MYKRZTLLSA-N	602.732	3.077	0	40	KGAB	
COc1cc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc(OC)c1OC	6074804	AGKFROWCZXHOCM-FQEVSTJZSA-N	559.620	3.292	0	40	KGAB	
CCc1ccc(N2C[C@@H](C(=O)NCC(C)(C)CNC(=O)[C@@H]3CC(=O)N(c4ccc(CC)cc4)C3)CC2=O)cc1	15014170	KZLJPIRBMRMRKR-PSWAGMNNSA-N	532.685	3.476	0	40	KGAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	19826170	IRCOODGSVLVMGF-DHLKQENFSA-N	503.582	3.053	0	40	KGAB	
Cc1ccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC(C)(C)C)c(C)c1	19941164	AOFODILQUOOZRO-NNIOICJLSA-N	515.632	3.056	0	40	KGAB	
Cc1ccc(OCCOC[C@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1C	22822234	YDPDBKHPSKNDGD-RUZDIDTESA-N	531.653	3.127	0	40	KGAB	
CC(C)CN(C(=O)[C@H](C)Oc1ccc(Br)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	32985913	GJRYXZHDFNXVTA-INIZCTEOSA-N	515.408	3.386	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1I	59852667	CJSFWFMDRCTWJU-UHFFFAOYSA-N	545.380	3.296	0	40	KGAB	
O=C(COC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)Nc1nc(-c2ccc(F)cc2)cs1	96021607	MAVSOTRMVPMGCN-INIZCTEOSA-N	528.587	3.292	0	40	KGAB	
CC(C)(C)C(=O)/C=c1\s/c(=C/c2ccc(Br)cc2)c(=O)n1CC(=O)NC(=O)NC1CCCCC1	96021953	IGHRUOTVFMANIH-MEUPMUBXSA-N	548.503	3.055	0	40	KGAB	
O=C1C[C@H](N2CCC(C3CCN([C@@H]4CC(=O)N(c5ccccc5)C4=O)CC3)CC2)C(=O)N1c1ccccc1	100204084	BLYAALBYUKFIRH-WMPKNSHKSA-N	514.626	3.075	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1OC	100309755	JYWQCCOTZWPPEQ-HOYKHHGWSA-N	567.668	3.142	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	101522189	QRFUKABBSMKAAZ-KMBIYUNPSA-N	581.691	3.147	0	40	KGAB	
COc1ccc(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1S(=O)(=O)Nc1cc(C)ccc1Br	103026774	FJWSIIPFVAKWEN-UHFFFAOYSA-N	573.425	3.209	0	40	KGAB	
Cc1ccc(C(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1	103099375	MCWYPDWJPSHDLG-UHFFFAOYSA-N	520.913	3.484	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	222517029	FQVMIADOCMWWLN-GBXCKJPGSA-N	503.665	3.492	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	223968859	PNEQWJAJWHUIQI-NRFANRHFSA-N	509.628	3.444	0	40	KGAB	
CSc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2ccc(C)cc2)cc1	224211975	HOFJKOPCTFUXRB-UHFFFAOYSA-N	577.750	3.358	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224291397	LDKVGOOBHXXEOE-IBGZPJMESA-N	507.628	3.180	0	40	KGAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224754078	QHOLZKCHCQXBPI-MHZLTWQESA-N	536.698	3.464	0	40	KGAB	
CCn1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)c(C)n1	257341339	ZJXVKNVDZRTYTM-AREMUKBSSA-N	502.059	3.330	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	261021074	VZPWBYLMHVDYHD-ROUUACIJSA-N	510.056	3.447	0	40	KGAB	
COC(=O)c1ccccc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1	408544709	WYCROKJIUIKHOB-UHFFFAOYSA-N	501.996	3.270	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1	409175610	SUQVUVWTIQNCQY-RFZPLYKNSA-N	575.687	3.198	0	40	KGAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)cc2)cc1OC	409205948	RTLRMKIXPRMEJH-UHFFFAOYSA-N	528.583	3.014	0	40	KGAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(F)cc2)ccc1OC(C)=O	409384576	CVALVMWMRKWYEE-UIOOFZCWSA-N	627.530	3.168	0	40	KGAB	
COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCc1ccc(C(=O)O)o1	409384842	FHCORTPVAICDLL-ODLFYWEKSA-N	505.483	3.405	0	40	KGAB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1I	409386071	OGCBKGHYQOVDQA-LZYBPNLTSA-N	557.318	3.459	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)cc1OCCn1cc(C)cn1	585273803	URUVYKPKCAOSSW-GDLZYMKVSA-N	522.646	3.062	0	40	KGAB	
COc1ccc(/C=C/C(=O)N(Cc2ccccc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(OC)c1	3428431	ZRSPHRVYZMCLDV-JQIJEIRASA-N	512.566	3.431	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1OC	6462278	LNRAQGWCEUSEJQ-FQEVSTJZSA-N	529.619	3.436	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(OC)c2)cc1	7058885	MPYMVQRXEZPMHO-QFIPXVFZSA-N	523.615	3.288	0	40	KGAB	
COc1ccc(CC(=O)Nc2nnc(SCC(=O)Nc3ccc(OC)c(OC)c3)s2)cc1OC	9599898	WCYBUIZEJDNZLS-UHFFFAOYSA-N	504.590	3.485	0	40	KGAB	
Cc1c(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12	11865602	FVVJDJCKYCXHRL-OAQYLSRUSA-N	505.527	3.465	0	40	KGAB	biogenic
O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	13685077	VIIFNGWERJXDNK-LJQANCHMSA-N	506.024	3.288	0	40	KGAB	
O=C1C[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1	38828134	GYBLOHWJIIYJCC-HXUWFJFHSA-N	515.570	3.065	0	40	KGAB	
Cc1cnn(CCN(CCCS(=O)(=O)c2ccc(F)cc2)CCCS(=O)(=O)c2ccc(F)cc2)c1	70008397	KRESFPDDNTWTEK-UHFFFAOYSA-N	525.643	3.500	0	40	KGAB	
Cn1c(=O)c2c(nc(SCc3cc4c(cc3Br)OCO4)n2Cc2ccccc2F)n(C)c1=O	98008015	CNHHUFWHMKXSIO-UHFFFAOYSA-N	533.379	3.405	0	40	KGAB	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@@H]2[C@@H]1[C@@H]1[C@@H]2[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C21OCCO1	103734809	OOHHOVIUZMIVBG-WOVCDKIKSA-N	541.218	3.359	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	111463563	VETCXUTZTQERNU-OVBPWOOMSA-N	542.997	3.198	0	40	KGAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@H](C)n4nc(C(F)(F)F)c(Br)c4C)[C@H]3SC2)s1	150393491	RLXSGQJICSGHDE-MWTRNUEPSA-N	627.490	3.225	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223035987	SWMIDMKOZYBKIB-KRWDZBQOSA-N	510.056	3.447	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223421046	VUWVTNPGPSECML-NRFANRHFSA-N	537.654	3.331	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225201775	NRTYQCSPDPCVLS-IRXDYDNUSA-N	506.024	3.207	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	261098240	VMGWBHODCCQNIN-MSOLQXFVSA-N	505.612	3.126	0	40	KGAB	
COc1cccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1	408681837	JOYPVUMTCUIHDC-CWZLYDKRSA-N	510.546	3.458	0	40	KGAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3c(O)ccc4ccccc34)c2=O)=N[C@@H]1c1ccc2c(c1)OCO2	408733114	WGQXBKMGTYPEAO-VVNKCDPRSA-N	514.559	3.495	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409154913	KVQRCIMICGLRAA-NAIWQIQESA-N	700.608	3.206	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C[C@H]4CCCO4)c3C)c(=O)n2[C@@H]1c1cccs1	409206258	WOBVHWWTWAGEIN-SGGUZFAKSA-N	511.669	3.457	0	40	KGAB	
CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC	409216814	LTQOJYVZQYWMAZ-RQZCQDPDSA-N	550.337	3.070	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@@H]1NCc1ccccc1	575424110	SRTBJZVLXBKHDO-BJKOFHAPSA-N	514.669	3.150	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCC(C)C)CCC(=O)N[C@@H](Cc2ccccc2)C1=O	643913154	HWOBDQFFBPOLLE-UIOOFZCWSA-N	550.700	3.086	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)OC)ccc3C(=O)OC)cc2)c1	6879020	BJEWHARQMVOCCC-UHFFFAOYSA-N	548.504	3.338	0	40	KGAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1	12492514	PKRQZDYXCIDDIF-HYBUGGRVSA-N	500.596	3.374	0	40	KGAB	
COC(=O)[C@]1(CCSC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	12498328	NUGKYDROHPXWAX-IILZIBOQSA-N	526.611	3.021	0	40	KGAB	
CN(c1nc2ccccc2nc1NS(=O)(=O)c1cc(Cl)ccc1Cl)[C@@H]1CCS(=O)(=O)C1	12523936	RTGVJMITPPBGNB-CYBMUJFWSA-N	501.417	3.361	0	40	KGAB	
O=C(NC1CCCCC1)[C@@H](c1cccs1)N(CCO)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	12705596	PVBDZLLCXHYSRX-OAQYLSRUSA-N	503.028	3.066	0	40	KGAB	
COc1ccc([C@H](C(=O)NCCC(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c(OC)c1	13030493	HRQIBDLBAAVNSN-JIPXPUAJSA-N	523.634	3.360	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1	14162284	GCYUSYDBNGURKH-SANMLTNESA-N	514.648	3.420	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccc(Cl)cc2)cc1	100073681	UTVHITLNEGLFPB-UHFFFAOYSA-N	578.112	3.385	0	40	KGAB	
O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100352984	DVLNRJKGCMFUAW-BKMJKUGQSA-N	557.644	3.168	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Br)cc2)n2c(s/c(=C/c3cnn(C)c3)c2=O)=N1	101071003	FDTSLXFQJZHYNI-PZDOZLBDSA-N	534.439	3.370	0	40	KGAB	
Cc1ccc(C(OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1	108447346	NOTVIJWDAXXMDI-YXINZVNLSA-N	527.621	3.379	0	40	KGAB	biogenic
Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21	222773506	MUIAFLIUGXDZPA-HHHXNRCGSA-N	549.649	3.269	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222869330	FTSDTZGRNAORNS-SANMLTNESA-N	581.691	3.356	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222930374	NONHVGPUWIFPPS-HSZRJFAPSA-N	531.675	3.336	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223579637	WRIXIERSNWSKGU-QFIPXVFZSA-N	519.664	3.194	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224023449	SSOHLIJSLKJFQQ-QHCPKHFHSA-N	536.670	3.171	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224387395	RPPFQZSVJYZFAR-JOCHJYFZSA-N	519.639	3.467	0	40	KGAB	
COc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(C)ccc3O2)cc1	224517381	GERXNNQCYPAOML-VWLOTQADSA-N	512.584	3.164	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224576699	NOOHRIFGEFYRPT-OAQYLSRUSA-N	514.019	3.197	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224714924	ZDZIGRKUGLOYDX-QGZVFWFLSA-N	510.454	3.157	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	224998862	WZILXDLVDJGGAL-IBGZPJMESA-N	507.628	3.324	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225106274	BRDLOGKHAKAQOF-WOJBJXKFSA-N	519.664	3.110	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCOc1ccc(C(C)(C)C)cc1	225183401	AXADIZPNJVYQKQ-UHFFFAOYSA-N	504.649	3.141	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	225358092	TUCHGGKESYFNEV-LEWJYISDSA-N	503.665	3.410	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225451340	IONAWHJCSOODGS-AWEZNQCLSA-N	516.845	3.032	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225467713	LKALHHMVQFGYKF-MRXNPFEDSA-N	528.444	3.298	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1	225979530	WLNYYQSNBCCVJP-UHFFFAOYSA-N	501.630	3.252	0	40	KGAB	
C[C@@H]1C[C@@]2(O[C@H](O)[C@@]3(C)O[C@H]23)O[C@@H]2C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]12	253977369	GQLUAQZLAZUHEL-HYZKHFNYSA-N	616.792	3.407	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1	260860684	QLAOCYUWBZDCKQ-OAHLLOKOSA-N	500.448	3.485	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260937097	IEMSVZHNVYARFU-XXBNENTESA-N	549.690	3.201	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	260971987	MOPHQTVYLSMXJA-WOJBJXKFSA-N	519.664	3.192	0	40	KGAB	
Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1	408663463	YJDQVPWKJSCBNS-CQSZACIVSA-N	508.756	3.086	0	40	KGAB	
Cc1c(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	408784657	VSRKJCCYVOULKC-UHFFFAOYSA-N	504.612	3.338	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(OCC(=O)O)c(I)c4)c(=O)n32)cc1OCC	408938805	SICFAZNOABEOBB-WNOXZJQASA-N	790.370	3.488	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccccc1OC	409104140	FBJPWPAVVJZRAW-KZVLXBEFSA-N	615.550	3.304	0	40	KGAB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(N(C)C)cc2)c1	409386516	LZVZSICQKKKOGG-DNQXCXABSA-N	536.537	3.244	0	40	KGAB	
CC(C)c1ccc2c(c1)OCCC1(CCN(C(=O)Nc3cccc(F)c3)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O	1548890496	QOCFPULFEPFDHM-PKTZIBPZSA-N	574.675	3.038	0	40	KGAB	
CCOC(=O)[C@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)CC/C(N)=C(/[O])OCC)c1ccccc1	1560408675	PKJTWDNPZMTFNS-LADGPHEKSA-N	528.651	3.200	0	40	KGAB	
Cc1cnc(NC(=O)CN2CC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)s1	1615128761	VJMZEJSZHCBLPL-SDHOMARFSA-N	565.740	3.071	0	40	KGAB	
O=C(CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1	3398030	YNNXXJXOTPMYSX-QHCPKHFHSA-N	531.594	3.450	0	40	KGAB	
Cc1ccc(S(=O)(=O)NC(=O)N(O)[C@H]2N(Cc3ccc4c(c3)OCO4)C(=S)SC2(C)C)cc1	4244509	ZXEUMYVZCIMPHY-GOSISDBHSA-N	509.631	3.452	0	40	KGAB	
COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1	6238786	HQNHWNJIIBUUGG-UHFFFAOYSA-N	510.524	3.070	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccco3)n2)cc1	7060960	YQKNXSURVNFSOB-HYBUGGRVSA-N	536.614	3.069	0	40	KGAB	
Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)o1	12714972	ZGAVGCRSCJQZDA-DYESRHJHSA-N	511.604	3.026	0	40	KGAB	
Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	59838198	YYCOGUHCAJQBQI-HHHXNRCGSA-N	555.722	3.376	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cc1	59851852	AWQBSMHSRFWOAT-UHFFFAOYSA-N	573.693	3.366	0	40	KGAB	
CCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	98045702	PETFGOJNBLQADF-JOCHJYFZSA-N	569.665	3.435	0	40	KGAB	
CSCC[C@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12	100164749	YPVNQWIKSCUHKB-KDUWASOLSA-N	580.710	3.344	0	40	KGAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2cc(OC)ccc2OC)c1	100314179	FFTFDXZFAYPZAV-HSZRJFAPSA-N	553.641	3.297	0	40	KGAB	
O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCC(=O)c1ccc(OCc2ccccc2)cc1	100350797	LDEDBSFKPLXEFA-UHFFFAOYSA-N	539.382	3.300	0	40	KGAB	
COC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)sc2c1CCC2	103007004	PGAZRDQVGZIPIN-UHFFFAOYSA-N	532.471	3.275	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	138838589	UHYAVUSNKRTTSS-HONNWAMPSA-N	570.623	3.408	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	222449025	LHACHRSDNCUPEI-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	222451857	IGZSGARMNDWLIF-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
CC(C)OCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222736917	JNJUTTVBJIMDCL-QFIPXVFZSA-N	529.703	3.409	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC)S(C)(=O)=O	222748382	OOUPCYLQDGNPAO-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)cc2)S(C)(=O)=O)c1	224259818	YDZUUEVUDUGKBQ-UHFFFAOYSA-N	559.710	3.329	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccc(C)cc2)cc1OC	224291580	MZVHLYHLJBHMTG-UHFFFAOYSA-N	617.746	3.187	0	40	KGAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224970767	ONMRNNKCGGRFDK-DEOSSOPVSA-N	537.613	3.135	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225757818	PHIJSBLYBFXKHG-WMZHIEFXSA-N	549.690	3.201	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225757887	GOXVQHBMQHUPKZ-WMZHIEFXSA-N	549.690	3.201	0	40	KGAB	
CS(=O)(=O)N[C@@H](CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)c1ccc(Cl)cc1	225948850	PHYVFHWIAAEBPA-WIOPSUGQSA-N	542.057	3.474	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	261032643	JSYIFRFPKUCMPL-MSOLQXFVSA-N	521.611	3.043	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl)NCCCN1CCOCC1	408610168	VDGJABMNEIBUOX-UHFFFAOYSA-N	535.972	3.377	0	40	KGAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1	408661371	VONNUHPDSSLTLK-AWEZNQCLSA-N	553.207	3.195	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3OC)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409093512	AITCBYGEUYSLJE-XSZPGNIMSA-N	581.691	3.147	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	409106762	UENUBSNEJDPIHF-YSSBIZNGSA-N	594.671	3.358	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1	409136204	RNTBRCRGDFETCH-CIAFOILYSA-N	590.452	3.370	0	40	KGAB	
Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)c(C)c1	409178569	MWSKHBPMZXSWHJ-HYARGMPZSA-N	509.584	3.216	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)c(C)c1	618255875	AWJNECLVYAJCKM-UHFFFAOYSA-N	525.597	3.343	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1	635499	RVFHETIGTDUGCK-VVOOWDFBSA-N	526.998	3.386	0	40	KGAB	
O=C(/C=C/c1ccc(Br)o1)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	2640152	WVLTXHYEKOWCSF-JXMROGBWSA-N	533.400	3.285	0	40	KGAB	
Cc1nccc(NS(=O)(=O)c2ccc(NC(=O)[C@@]3(C)CC3(Br)Br)cc2)n1	2772809	WOKBMIFHQIUSND-OAHLLOKOSA-N	504.204	3.420	0	40	KGAB	
CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccncc1	9409810	BXKKHYLPBISUNW-OBTVHEKISA-N	500.624	3.474	0	40	KGAB	
COc1cc(OC)cc([C@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	13029633	RYKISZGPOOOZDQ-JIPXPUAJSA-N	521.618	3.256	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC(C)(C)CC)N(CCN2CCOCC2)C(=O)Cn2nnc3ccccc32)cc1	20109310	PTEYAQPXFXUJOS-HHHXNRCGSA-N	536.677	3.037	0	40	KGAB	
Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CO)C(=O)O)C(=O)N32)cc1	70704409	HJYKWKRFGKMJFH-LLZJGCNPSA-N	538.560	3.135	0	40	KGAB	biogenic
C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@@H](O)C[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]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C	95630252	VEFSVJGWJQPWFS-ZXKKMYOJSA-N	806.987	3.031	0	40	KGAB	in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	100618312	GWQJRZFRSUTFSQ-FNGUVFISSA-N	590.439	3.420	0	40	KGAB	
CCN(CC)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	101175067	UNWQKNQSSDQBDI-DLDGMHRYSA-N	527.668	3.231	0	40	KGAB	
CC(C)OCCCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(Cl)cc1	102922418	BTQPTYJARDUETG-UHFFFAOYSA-N	532.084	3.389	0	40	KGAB	
COC1(OC)C[C@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@@H](S(=O)(=O)c1ccccc1)[C@H]2S(=O)(=O)c1ccccc1	102944759	MAUOGJCYMNQDCN-RSYZFUPGSA-N	555.674	3.091	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	222680859	IGRYKDVOFUECLS-VXNXHJTFSA-N	552.469	3.476	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223122669	RFEMFNXWABNETB-VWLOTQADSA-N	533.650	3.388	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224154201	UOQYEXYYXHJNNR-NRFANRHFSA-N	503.665	3.349	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224263800	RMHYOECGAVNMGJ-GOSISDBHSA-N	538.066	3.067	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	224325691	LTJNUBDKDJOKPM-FQEVSTJZSA-N	510.056	3.448	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	224588004	HIDIHAPOIIPKIM-RUZDIDTESA-N	511.644	3.412	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225480966	JBIBUTSWODKBGX-OAHLLOKOSA-N	530.872	3.340	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	225541942	XWXABUCRPPAJKI-KRWDZBQOSA-N	526.055	3.065	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261036956	YANXDPSUUUGOFE-UXHICEINSA-N	547.674	3.302	0	40	KGAB	
COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C)cc3)c(I)c2)C1=O	408547879	AMIFRPJIRWKQKM-LICLKQGHSA-N	506.296	3.244	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC(C)C)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408601578	KOQWPVMAKDMKNX-LMVGNEGFSA-N	564.660	3.446	0	40	KGAB	
COc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(OC)c1	408681933	JTCYWVKPGPHEPY-SALAOISXSA-N	526.545	3.078	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C\c3ccc(OCC(=O)OCC)cc3)c2=O)=N1	408919811	CSNOGUBUZUMEEX-CJIXEESDSA-N	578.643	3.249	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034890	ILQULOPZNJLANV-JYXZFHPPSA-N	580.659	3.148	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409042487	XPJXDPWNLSGAAS-CBYYHRJHSA-N	550.633	3.381	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4\C(=O)N(CC)c5ccccc54)c(=O)n32)cc1	409149423	FZGQRZFJGLMQPE-QQYUXEJHSA-N	531.634	3.322	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OC)c(OCCCn3cc(C)cn3)c2)C[C@@](O)(COc2ccc(C)cc2)C1	585280312	MLBNHQIDITXJMM-HKBQPEDESA-N	566.699	3.078	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccccc1OC(C)C	8454172	DIDQZBJESPREBO-JGTYQCAFSA-N	506.580	3.314	0	40	KGAB	
CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1	12932765	QHOAQLQCDNVDGY-HXUWFJFHSA-N	526.080	3.160	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=S)NCc1ccc(Cl)cc1Cl	14077596	YTAVFMQTAJFWKY-UHFFFAOYSA-N	502.445	3.127	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)c(C)c1	20460352	ZAOKIPHFMYOYSZ-QHCPKHFHSA-N	515.613	3.270	0	40	KGAB	
CCOc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)cc(Br)c1OCC(N)=O	22110914	ZYPDGZGLLQMWKM-UHFFFAOYSA-N	508.398	3.385	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC3CCCCC3)c3ccc(C)o3)n2)cc1OC	100277035	YIRVTUIRXBFBGJ-WXVAWEFUSA-N	566.659	3.457	0	40	KGAB	
O=C(Nc1ccccc1F)[C@@H]1[C@@H]2C(=O)N(Cc3cccs3)[C@@H](C(=O)NCc3ccccc3)[C@@]23C=C[C@H]1O3	100431471	LQXVQUQYORGGFS-FJYFZNAYSA-N	517.582	3.493	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223856298	LRPDNFVZZOKEHA-UHFFFAOYSA-N	544.626	3.420	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(CN4CCOCC4)cc3)Oc3ccc(C)cc32)cc1	224573840	ZOZXARCDXFRWSV-NDEPHWFRSA-N	535.666	3.408	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	226031467	NCTGWRQGZXPEJX-VWLOTQADSA-N	508.596	3.462	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	260754388	QLXAFGIWMSEQIO-MRXNPFEDSA-N	514.019	3.196	0	40	KGAB	
CCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1	260856046	JDUGUPWUJBXKIJ-XMMPIXPASA-N	519.664	3.194	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	260958193	KUZBMCYYNDWHFM-MSOLQXFVSA-N	527.062	3.424	0	40	KGAB	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@H](C)[C@H](O)[C@](C)(OC)C2)[C@H](C)[C@@H](O[C@@H]2C[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	390822333	HIYRERIGRWIODP-PNFGZDISSA-N	729.993	3.113	0	40	KGAB	
CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCN3CCOCC3)CC2=O)cc1	408574901	DPTXYBANYAGFFP-NRFANRHFSA-N	587.515	3.139	0	40	KGAB	
COC(=O)c1c(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)sc2c1CCN(C)C2	408626857	XWKGBCCKCBNQBU-UHFFFAOYSA-N	619.718	3.391	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)NCc2ccccc2)c1	408678508	SKKCWTXBAKRNCU-UHFFFAOYSA-N	514.556	3.230	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@@H]1c1ccccc1OC	409108748	XXHULVVWCWODLN-PGPKDTDWSA-N	534.619	3.341	0	40	KGAB	
C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1	409156337	SAFBMRKIEXQHCX-SVFBPWRDSA-N	507.587	3.253	0	40	KGAB	
O=C(CN1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O)Nc1ccccc1Br	409329441	FWDSXTQTUIUFKB-DEDYPNTBSA-N	560.426	3.362	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409390813	VXRKUKNUQCISMR-TXTDGAROSA-N	608.676	3.162	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCC(=O)Nc3ccc(F)cc3)C2=O)o1	409400934	VTMZSCDPXBKPTN-UNOMPAQXSA-N	523.473	3.324	0	40	KGAB	
O=S1(=O)CC[C@@H](N(N([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1	575424383	KUEQSSXKLNTPGH-ZIAGYGMSSA-N	686.466	3.271	0	40	KGAB	
COc1ccc([C@@H](CNC(=O)C[C@@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)N2CCN(C)CC2)cc1	604404182	KRDQOTOBMJUWBR-BJKOFHAPSA-N	551.640	3.004	0	40	KGAB	biogenic
COCc1ccccc1CNC(=O)[C@@H]1CCC(=O)NCCCCCOc2ccc(Cl)cc2C(=O)N1	643570815	LXLWIDAYGQDMFN-QFIPXVFZSA-N	502.011	3.360	0	40	KGAB	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)cc21	1775968424	GIBKZHLIEJEFAD-UHFFFAOYSA-N	523.952	3.385	0	40	KGAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C(N)=O)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1OC	15989869	ZYMWPZDACIINEO-QUMGSSFMSA-N	523.545	3.201	0	40	KGAB	
COc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2-c2ccccc2F)cc1	16789426	ASFMUXVWMCOUII-UHFFFAOYSA-N	513.576	3.460	0	40	KGAB	
COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	24334546	UAXPKLDVKSTDEQ-DEOSSOPVSA-N	508.571	3.395	0	40	KGAB	
CC[C@@H]1CCc2sc(C(=O)N(C)CC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)cc2C1	32971974	GHUAOPGGUADHCU-QGZVFWFLSA-N	517.696	3.112	0	40	KGAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4c(C)cccc4s3)cc2)CC1	38144549	MJHMEUJJSADEDE-UHFFFAOYSA-N	559.714	3.276	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2ccc(F)cc2)cc1	97985051	CBMCSLIODLNRQA-UHFFFAOYSA-N	640.719	3.494	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1OC	100335839	NHMNNCDXMITZRX-SMSORMJASA-N	587.633	3.243	0	40	KGAB	
CCOC(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]2(C(=O)NC(=O)N(Cc3ccccc3)C2=O)[C@@H]2c3ccccc3C=NN21	102465532	ZOEQKGZZYIVJKO-XZSHTLEFSA-N	552.587	3.380	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223029666	YWIWVRIPSFSERD-FQEVSTJZSA-N	510.454	3.077	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223445783	MSWJVHQFCZLUSI-GOSISDBHSA-N	601.507	3.399	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	223731894	NDAJTDWHVDBFHZ-FQEVSTJZSA-N	501.649	3.327	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225026600	QHDSTLAAQWYZMH-WOJBJXKFSA-N	519.664	3.110	0	40	KGAB	
CS(=O)(=O)N[C@H](CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)c1ccc(Cl)cc1	225948863	PHYVFHWIAAEBPA-RCZVLFRGSA-N	542.057	3.474	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260778843	JXGZONVKEFYDAA-LJQANCHMSA-N	519.639	3.467	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260919449	LSDVJFJBYNMQLX-LJQANCHMSA-N	519.639	3.467	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)c(OC)c1	408604577	HDYOKNJXVILLMJ-UHFFFAOYSA-N	571.652	3.098	0	40	KGAB	
O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1cccc(I)c1	409388158	CEUOAYBRFSKLEY-UHFFFAOYSA-N	548.410	3.209	0	40	KGAB	
CN1CC(=O)N(CCCOc2ccc(CN3CCC(O)(COc4cccc(Cl)c4)CC3)cc2)C1=O	585280567	PQIPBCBSFQEOQU-UHFFFAOYSA-N	502.011	3.409	0	40	KGAB	
CC(=O)N1CCN(Cc2ccc(OCCCN3CCCCC3=O)cc2)C[C@@](O)(COc2ccc(F)cc2)C1	585281111	WEBBLQFMSRPSCU-LJAQVGFWSA-N	527.637	3.081	0	40	KGAB	
CCn1cc(CCC(=O)N2CCC3(CCCCOC[C@H](C)NC(=O)[C@H](C)NC3=O)CC2)c2ccccc21	643564093	GTEUXTHRPBJKHM-VXKWHMMOSA-N	510.679	3.413	0	40	KGAB	
COc1ccc(CN(CC(=O)NC2CCCC2)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)cc1	6973469	GWNBGLCUJLFCBW-UHFFFAOYSA-N	513.664	3.498	0	40	KGAB	
CSCC[C@H](NC(=O)CCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)NCCC(=O)O	8790207	JCDSYMXJEDWHAY-IBGZPJMESA-N	502.589	3.226	0	40	KGAB	biogenic
CC(C)(C)c1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1	12401063	WDZPIVROBAKXQK-DEOSSOPVSA-N	500.477	3.022	0	40	KGAB	
COc1ccc(CNC(=O)CSc2nnc(SCC(=O)NCc3ccc(OC)cc3)s2)cc1	12555413	QNCBDEZTILFESV-UHFFFAOYSA-N	504.659	3.372	0	40	KGAB	
C[C@@H]1CCc2c(sc(NC(=O)CSC(=S)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c2C(N)=O)C1	13573122	XJDWQKXZHUNREK-KFWWJZLASA-N	516.714	3.209	0	40	KGAB	
COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)c1	20005511	UZQQZXXPSFRGLI-NRFANRHFSA-N	500.573	3.249	0	40	KGAB	
COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NC[C@@H]2CCCO2)c(OC)c1	38150020	NQGFELFASZEDON-IBGZPJMESA-N	540.642	3.220	0	40	KGAB	
COc1ccccc1CNC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1	70686561	ZFBGOFBGDIBDLJ-OFVILXPXSA-N	566.699	3.191	0	40	KGAB	biogenic
Cc1cc(C)cc(NC(=O)Cn2c3cc(=O)n(CCN4CCOCC4)c(C)c3c(=O)n2-c2nc3ccccc3s2)c1	97948472	MWHWANHRDFJQBQ-UHFFFAOYSA-N	572.691	3.460	0	40	KGAB	
Cc1c(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c(=O)n(-c2ccccc2)n1C	97979756	HPDMRQCJPOPNMC-SAPNQHFASA-N	572.643	3.431	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NCc2ccccc2)cc1	100431989	FRVWDRUMYVOJSZ-ZCAUKKCHSA-N	571.699	3.473	0	40	KGAB	
COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3ccc(Br)c(Cl)c3)n2C)cc1	106411992	DPUVRSGSEYOEQC-KRWDZBQOSA-N	554.854	3.434	0	40	KGAB	
O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	150428890	WEEHFZRIDONGQW-UHFFFAOYSA-N	708.856	3.287	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)c2ccccc2O1	222694770	AMPIFNLXBDHIHT-XMMPIXPASA-N	510.568	3.450	0	40	KGAB	
CCCNS(=O)(=O)c1ccc(CCC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	222872463	REYAFVIXICFNQQ-HHHXNRCGSA-N	535.666	3.461	0	40	KGAB	
COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)N(Cc2ccc(F)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223186555	GCPPMRLYCWGMQT-HHHXNRCGSA-N	555.672	3.025	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223342103	FGVOQSXUZZQXJO-HSZRJFAPSA-N	540.041	3.261	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223698522	PJHHLVGFLYKYSA-OAHLLOKOSA-N	530.872	3.422	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223794952	WSSPUYMHZMRBMY-QGZVFWFLSA-N	526.055	3.067	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223989083	ZZVJQMJIAOIEHT-RLWLMLJZSA-N	563.676	3.395	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225198886	QLYWVJUEVRTXSU-IBGZPJMESA-N	543.617	3.202	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2sc(=CC3=Cc4ccccc4O[C@H]3C)c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1	254868453	UTZIPGJRTDJVNU-GKVSMKOHSA-N	530.602	3.401	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(OC)c1	260759767	FRXPXCRTPQBAIZ-HXUWFJFHSA-N	531.675	3.254	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260870753	FBQPZZMNFXNKBY-HXUWFJFHSA-N	503.665	3.213	0	40	KGAB	
COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)c1	260884815	JSGVSULLRZJYNS-GOSISDBHSA-N	510.056	3.159	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	260938776	IJWWLDMFEVQAKM-CVDCTZTESA-N	536.670	3.169	0	40	KGAB	
Cc1cc(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)cc(C)c1Br	408677084	DSFCGJMWTXHYFM-QNQZFDRPSA-N	503.393	3.379	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Cl)c(C(=O)O)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	408871790	XHXWLPCJQJXWNV-JCAJYURWSA-N	527.986	3.180	0	40	KGAB	
Cc1nccc([C@H]2CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)C2)n1	643558061	AZFQAOFVXLYMDP-VWLOTQADSA-N	519.690	3.495	0	40	KGAB	
CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCCN3CCOCC3)ccc21	643570657	HGMIZGWWABTLKS-UHFFFAOYSA-N	507.679	3.463	0	40	KGAB	
CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C(N)=O)cccn2c1C(=O)c1ccc(Br)cc1	1097715	HJCCESGEXDUIHT-UHFFFAOYSA-N	555.472	3.399	0	40	KGAB	
COc1ccn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)n1	4934533	SWEXKOHXKJATQA-KMQNXVAFSA-N	570.554	3.458	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)cc1OC	12532729	NZUISUAXEDZIMK-UHFFFAOYSA-N	506.584	3.189	0	40	KGAB	
CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)cc1	14092851	LXOHJFGZQFGZAU-QHCPKHFHSA-N	501.381	3.337	0	40	KGAB	
CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)C1=O	14167160	QDESFZIPWRSJBT-RUZDIDTESA-N	518.611	3.431	0	40	KGAB	
CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccccc1)N1[C@H]3C(=O)N(CCCC)C(=O)[C@@H]3[C@H](c3ccccc3)N21	19858398	FWSVQSXGDRRHKL-GNPXQVHSSA-N	514.626	3.323	0	40	KGAB	
COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(C)C)N[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	20762930	KHTZZYKUGADTOA-GBRARVNLSA-N	506.562	3.385	0	40	KGAB	biogenic
CC[C@@H](Sc1nc2cc3c(cc2c(=O)n1CCC(=O)NCc1ccc2c(c1)OCO2)OCO3)C(=O)NCc1cccnc1	33357876	NHSMKIFEQUIMMZ-AREMUKBSSA-N	603.657	3.143	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1	38145792	KMZDAUWGOMFZCP-SVEHJYQDSA-N	556.623	3.468	0	40	KGAB	
Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59852077	GFNWPCXSHFOJPG-UHFFFAOYSA-N	543.667	3.276	0	40	KGAB	
COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2cccc(C)c2)cc1	97985086	ORMGCZNGPBEWTG-UHFFFAOYSA-N	636.756	3.266	0	40	KGAB	
COc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc(OC)c1OC	100334992	DGXLOWGFEYPGKY-ONOMSOESSA-N	603.632	3.256	0	40	KGAB	
CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc1)n2CC(=O)OC	100876175	LNFVCRZKGZSGOY-IDGBXIGWSA-N	573.693	3.460	0	40	KGAB	
COc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@H](C(=O)OCC(=O)Nc1ccccc1OC)C(C)C)C2=O	101089741	ZKPJMSRFUSSUDE-NDEPHWFRSA-N	617.611	3.302	0	40	KGAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ncc(Br)s1	102909237	OQFJBGJORBDSEP-UHFFFAOYSA-N	522.402	3.453	0	40	KGAB	
CCCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccc(OC(C)=O)cc4)N4N=CC=C[C@@H]4[C@@H]3C2=O)cc1	103122699	NRTHGKVIDOLOJW-RCTAOEEJSA-N	529.549	3.166	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222667968	WDTOBPUPGCTLOD-KRWDZBQOSA-N	529.490	3.386	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222940064	PNLSHYCSGYLEBI-VWLOTQADSA-N	509.628	3.444	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC)cc1	223017655	XELSBAXGJRYLTB-AREMUKBSSA-N	507.656	3.304	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223073519	HWCHDHOZBJBSAT-SJORKVTESA-N	506.024	3.207	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223344482	OTADLMFNSSHEKY-LJQANCHMSA-N	546.473	3.330	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223412608	VISJWDDLUIKVGB-QFIPXVFZSA-N	511.591	3.073	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223536981	JPEBJNWQJDRRNR-IBGZPJMESA-N	585.508	3.433	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223593628	JMOAVLOOUANAQF-QFIPXVFZSA-N	517.648	3.295	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223914189	AUXDWMIPCYMBRI-AWEZNQCLSA-N	512.415	3.081	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224080516	KSXRIMMHQBWNAJ-KRWDZBQOSA-N	503.596	3.082	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224699664	WEDAAKUYGQZFKA-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225214643	VYBOLTVFWVATKW-QGZVFWFLSA-N	562.486	3.460	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225235210	OVYIVJJRCOBWLZ-NRFANRHFSA-N	540.082	3.457	0	40	KGAB	
COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	225688019	QAEWEFZBLLDHKS-SFHVURJKSA-N	510.056	3.099	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225757629	BZZYXHATPSSKTO-YADARESESA-N	519.664	3.192	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccccc4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)c1	227142840	FTBHQZYJJZPFRR-PNCDZSTESA-N	501.583	3.488	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260777134	YPGRQAYMAKGJSF-GOSISDBHSA-N	510.056	3.365	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC)c1ccc2c(c1)OCCO2	260858287	MWVHMFAHULJBQU-OAHLLOKOSA-N	544.457	3.084	0	40	KGAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)c(Cl)c1	408636537	RUZXPYBLDPVVJS-UHFFFAOYSA-N	514.984	3.240	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(OC)c3O)c(=O)n2[C@H]1c1ccc(C)cc1	408837154	ZIMHKHPSBIJLEA-RZXXJPOTSA-N	590.439	3.426	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(OC)c3O)c(=O)n2[C@@H]1c1ccc(C)cc1	408837155	ZIMHKHPSBIJLEA-XQJRBFNUSA-N	590.439	3.426	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(I)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037139	SGNAKPJCESJRIC-QDNAUZDWSA-N	662.502	3.353	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409097831	NPNHDRAOKDSMDG-YJADQXIJSA-N	512.031	3.471	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409168465	MQAWUUYFUUJIAL-DRBQYUEGSA-N	670.184	3.485	0	40	KGAB	
CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)C1=O	409205853	KTUSGSUDRXHXKA-JRUYLCMPSA-N	516.366	3.388	0	40	KGAB	
O=C(c1csc(Cc2ccccc2)n1)N1CCC2(CCCCn3cc(nn3)COCCNC2=O)CC1	643563841	AFLWFSXVAYEPEH-UHFFFAOYSA-N	508.648	3.065	0	40	KGAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccc(F)cc2)CCC(=O)NC2(CCCC2)C(=O)N1	643571469	BMBAWZYYRXHKMI-DQEYMECFSA-N	566.674	3.025	0	40	KGAB	
Cc1nc(NC(=O)CN2CC[C@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)sc1C	2037879378	SJNLMECMNLPNPR-NXCFDTQHSA-N	579.767	3.379	0	40	KGAB	
Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)[C@H](N)Cc2c[nH]c3ccccc23)CC1	2037884071	QOTZAIXBQAYHOX-AREMUKBSSA-N	559.711	3.454	0	40	KGAB	
COc1cc2c(=O)c(-c3ccc(O[C@H](C)C(=O)O[C@H](C)C(=O)O)cc3)coc2cc1O[C@H](C)C(=O)O[C@H](C)C(=O)O	2060997144	DPXGGKCMTKILHF-KLHDSHLOSA-N	572.519	3.036	0	40	KGAB	
COC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1	918730	YZEMXAJCPZWWAZ-UHFFFAOYSA-N	512.540	3.316	0	40	KGAB	
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)CSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1	2127302	UABGSVNDWOGHBM-SCLBCKFNSA-N	515.592	3.355	0	40	KGAB	biogenic
CCOc1c(NC(=O)c2ccc(C(=O)OC)cc2)cc(NC(=O)c2ccc(C(=O)OC)cc2)cc1C(N)=O	4177695	JUCOHGMZQCYHSQ-UHFFFAOYSA-N	519.510	3.262	0	40	KGAB	
COC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@H](C)O	5221958	YFDCTGFDDUMDKJ-SIZNEBELSA-N	681.787	3.224	0	40	KGAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)n2-c2ccc(OC)cc2)cc1	11026236	UNRGIPWVXWXERA-UHFFFAOYSA-N	525.616	3.105	0	40	KGAB	
Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1C	19826599	XQEZJRABILWPSA-RLWLMLJZSA-N	517.609	3.361	0	40	KGAB	
O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)Nc1ccc(Br)cc1F	22250078	LFTXMZGYCHYSAL-UHFFFAOYSA-N	507.765	3.280	0	40	KGAB	
CCOc1cc([C@H]2CC(=O)N=C3NC=NN32)ccc1OCC(=O)Nc1ccc(Br)cc1C	38201380	IBVRFIHJHVPROC-QGZVFWFLSA-N	500.353	3.350	0	40	KGAB	
COc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)Nc5cccc(OC)c5)CC4)nc3s2)cc1	41085902	MHKZVZAQWORZBK-UHFFFAOYSA-N	506.588	3.185	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccc(C)cc2)c1	59652395	SYTNGKZSYCCQLK-UHFFFAOYSA-N	553.637	3.319	0	40	KGAB	
CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1	60061063	MNTHJJXMPOXMBW-UHFFFAOYSA-N	537.623	3.496	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](NC(=O)C2CCN(C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)CC2)C(C)C)cc1	70691892	KHSQYUMOSOREJN-BJKOFHAPSA-N	578.776	3.337	0	40	KGAB	biogenic
COc1cccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(-n3cnnn3)c(C)c2)c1	100353781	RWXVPGGSCDZVCS-HHHXNRCGSA-N	553.627	3.413	0	40	KGAB	
CCOC(=O)c1cccc(NC(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)c1	102921037	QAUBELHQQNEONG-UHFFFAOYSA-N	539.658	3.460	0	40	KGAB	
CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1nc(COc2cccc(C)c2)n(-c2ccccc2)c1=S	104753646	XGWBYSKSYZXUGP-SRUILXRCSA-N	626.688	3.119	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	222797887	QSMTWPDSOFDACR-FQEVSTJZSA-N	525.627	3.417	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222798421	SMJLJZYIPZEYDL-CQSZACIVSA-N	535.972	3.297	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)c2ccccc2O1	222821565	PXGVPLPFKDOFHO-XMMPIXPASA-N	542.997	3.437	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223400824	VSAOYEOIUWCTQV-JOCHJYFZSA-N	540.082	3.457	0	40	KGAB	
Cc1ccccc1CN1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C=O)CC3)[C@@H](/C=C\COc3ccccc3C1)C2	253402220	OBGLPUVRHJDMGW-ZRILFXJDSA-N	544.696	3.101	0	40	KGAB	
Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CC(=O)O)Cc1ccc(Br)cc1F	257211495	BZBGTHMWPAUNNQ-UHFFFAOYSA-N	566.428	3.471	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCCN1CCOCC1)c1ccccc1)Cc1ccccc1	260726530	YZMJSPWCNYAHKM-PMERELPUSA-N	613.180	3.320	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1	408622945	XARIWVQWSXAJKQ-UHFFFAOYSA-N	556.593	3.419	0	40	KGAB	
COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408676024	CNNCNNNQGWPLBZ-DNTUSOGLSA-N	538.556	3.236	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408912814	RNLRHFRDNYLHLC-NLZIUFDSSA-N	568.648	3.231	0	40	KGAB	
Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cc(Br)c(I)o3)C2=O)cc1	408952935	NGKBRUVMCKCVRT-QPEQYQDCSA-N	530.116	3.487	0	40	KGAB	
CCOC(=O)[C@H](C)Oc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1	408972676	UIJNHMLOXZUOSE-KGXBGANUSA-N	624.712	3.163	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1I	409035425	POTHXAACFWKJPR-OBVMJLIASA-N	632.476	3.345	0	40	KGAB	
CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)O)c(I)c2)C1=O	409106487	NQJYGIBZGZYOND-LFYBBSHMSA-N	631.182	3.347	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(F)cc1	409116404	KDRCKFCOWVLMQB-LAFOYAEKSA-N	542.386	3.022	0	40	KGAB	
COc1ccc(CCN(C)C(=O)[C@@H]2CCC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)COc3ccccc3C(=O)N2)cc1OC	643565396	YLUPLRYNCXYCLP-JCUZREGKSA-N	723.912	3.488	0	40	KGAB	
C[C@H]1CCCN(c2ncc(CN3CCC4(CCCCNC(=O)c5ccccc5OCCNC4=O)CC3)cn2)C1	643566402	QBZQVNMKMSEZNT-QHCPKHFHSA-N	534.705	3.404	0	40	KGAB	
Cc1ccc(N2CCN(C[C@H](O)COc3ccc(OC[C@H](O)CN4CCN(c5ccc(C)cc5)CC4)cc3)CC2)cc1	644501	AANXFQCMBCZAOL-MEKGRNQZSA-N	574.766	3.427	0	40	KGAB	
COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1	1262923	VGFKBPCBUJADIF-UHFFFAOYSA-N	517.460	3.210	0	40	KGAB	
CC[C@@H](C(=O)NCCC(C)C)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6631824	VXSSPPMSAFPZFD-QFIPXVFZSA-N	508.623	3.327	0	40	KGAB	
COc1ccccc1N(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1	8686763	ANTQEEIFPDUWMW-ZBLYBZFDSA-N	581.622	3.049	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl	8774492	YDAUPXMZSDTYOR-UNOMPAQXSA-N	570.476	3.481	0	40	KGAB	aggregator
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C	10041376	AEJMIQNERPONEV-LUOJLBBYSA-N	501.653	3.432	0	40	KGAB	
CN(CC(=O)Nc1nnc(SCc2ccc(C(=O)O)cc2)s1)S(=O)(=O)c1ccc(Cl)cc1	12699772	JRGLPDMKINAMFP-UHFFFAOYSA-N	513.022	3.441	0	40	KGAB	
O=C(NN1C(=O)c2ccccc2C1=O)c1cccc(NC(=O)c2ccccc2I)c1	13881484	GHGVWQOJENIJCO-UHFFFAOYSA-N	511.275	3.485	0	40	KGAB	
COC(=O)c1cc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc(C(=O)OC)c1	19937867	JJQZPDZDGZZTJD-UHFFFAOYSA-N	512.540	3.102	0	40	KGAB	
CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2cc(S(=O)(=O)N(CC)c3ccccc3)ccc2OC)C1	25393621	SDPKUGCJSHWGCQ-LJQANCHMSA-N	503.621	3.124	0	40	KGAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(Cl)c1	59852212	OLAZBHWWNSHQBP-UHFFFAOYSA-N	558.122	3.288	0	40	KGAB	
CCCCN1CCN(C(=O)c2cn(CCC)nc2S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1	67337863	DGMUVGZYRMLIEG-UHFFFAOYSA-N	537.130	3.015	0	40	KGAB	
CN(c1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1)S(C)(=O)=O	100096789	KGUQOLUWBNIQSW-QFIPXVFZSA-N	536.031	3.331	0	40	KGAB	
CSCC[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12	100164751	YPVNQWIKSCUHKB-NRCOVMQDSA-N	580.710	3.344	0	40	KGAB	
Cn1c([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)nc2ccccc21	100338047	QSFHOKPUOJVSBY-PBBNMVCDSA-N	581.633	3.159	0	40	KGAB	
COc1ccccc1N1C(=O)[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)[C@@H]2C1=O	102442603	DLNGBFWGFYBRBJ-HRNNMHKYSA-N	508.538	3.366	0	40	KGAB	
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)cc1	163698761	CPXOZXFPIYEYGU-VZIOXZNFSA-N	648.475	3.345	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1	222948135	IUHRIBKWSCHYDJ-NRFANRHFSA-N	581.691	3.388	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223396872	MBEWLZMYJDMQES-RUZDIDTESA-N	569.680	3.461	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	223790067	QQYQRKKZJMVTHG-CQSZACIVSA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223904460	BLTBAWPERDQBKN-HNNXBMFYSA-N	544.457	3.084	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224011242	SPGXUEKXGVHZET-JOCHJYFZSA-N	519.664	3.194	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224283628	QALLBYVTRMECRM-HXUWFJFHSA-N	526.055	3.067	0	40	KGAB	
CCOc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)n2)cc1	224489058	HAKUCIOFYHMUCN-UHFFFAOYSA-N	520.980	3.371	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224695910	XZQSZUWBRUKDFO-GOSISDBHSA-N	522.618	3.054	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)c2ccc(OCC)c(CN(C)S(=O)(=O)c3ccc(C)cc3)c2)CC1	224827414	NYLDKFXHSMQVNG-UHFFFAOYSA-N	503.621	3.129	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225093113	QIZLMKGVKKJVBW-QHCPKHFHSA-N	502.681	3.250	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225116725	HBPYCSZZJSBDBW-VQTJNVASSA-N	517.648	3.212	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260790129	LOXJWRJIMMHFNT-OAQYLSRUSA-N	515.676	3.370	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260804445	RNNXTKSDAZWMKZ-LJQANCHMSA-N	519.639	3.385	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260918164	SNBIEPLQRINQLY-QGZVFWFLSA-N	528.046	3.443	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408956731	ZNDLCJUJKNLXFS-OFHGOEMBSA-N	514.987	3.087	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2F)cc1	409024799	HLHXDRWPXKCUTO-UHFFFAOYSA-N	525.602	3.403	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C[C@H]4CCCO4)c3C)c(=O)n2[C@H]1c1ccccc1OC	409201822	QDDFCSCIBCIOSM-QEWBETJCSA-N	535.666	3.404	0	40	KGAB	
COc1cc([C@H](CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC	1547139168	KPYBSGQVOXCDGZ-HAZMWSEJSA-N	689.780	3.402	0	40	KGAB	
Cc1nn(CC(=O)Nc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2N2CCOCC2)c(=O)c2ccccc12	794518	AVWMQCNJAQSATE-UHFFFAOYSA-N	536.592	3.094	0	40	KGAB	
COc1cccc(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	4236651	JPWBMDKNSSQVRN-PDTDJRTFSA-N	518.651	3.172	0	40	KGAB	biogenic,in-vitro
CCCCOCCOCCOC(=O)[C@H](C)OC(=O)CCCCC(=O)O[C@@H](C)C(=O)OCCOCCOCCCC	4404304	BXFWMAOMGFCZQF-ZEQRLZLVSA-N	578.696	3.163	0	40	KGAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccncc2)cc1	6134770	SZDMPUMTAAQGPI-QHCPKHFHSA-N	514.611	3.486	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc2)cc1OC	60060898	LQESUAWMJZMLOL-UHFFFAOYSA-N	583.648	3.372	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)cc1	100277625	UGPUIXXCZNNSEC-RNAHPLFWSA-N	618.691	3.375	0	40	KGAB	
C[C@@H](C(=O)OCC(=O)OCCCCO[N+](=O)[O-])c1ccc2cc(OC(=O)CBr)ccc2c1	114079220	WNOZLGNXLZKCEW-CQSZACIVSA-N	512.309	3.319	0	40	KGAB	
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)cc1OC	163642748	XJGPFIOSAYMXOR-DKOMQPSQSA-N	678.501	3.354	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1C(=O)N1CCCCC1	216014500	KZDGMZJQRLLMKJ-UHFFFAOYSA-N	545.643	3.021	0	40	KGAB	
CC[C@@H](C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC)N(c1ccc(Cl)cc1)S(C)(=O)=O	216461935	PRUHFVQCDGJPDF-FQEVSTJZSA-N	530.068	3.316	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223765325	QJIOFVQLAWEBOT-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223900494	KXPPCLMTWZOVGU-CQSZACIVSA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223987583	VILBYVKHBQKDPE-OAQYLSRUSA-N	569.680	3.461	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225066336	RPJJXODSWAFFFQ-WOJBJXKFSA-N	519.664	3.110	0	40	KGAB	
Cc1c(CCC(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)cnn1C	257206740	BESRESCJOFTVDW-UHFFFAOYSA-N	516.086	3.166	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260740624	MPEJRBMFLVLLDH-LJQANCHMSA-N	507.628	3.322	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260924175	GZGRKGXPNFVROI-YKSBVNFPSA-N	520.671	3.469	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccccc2)c1	408630466	UYRCYGPKKBFLCV-OAQYLSRUSA-N	553.637	3.447	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1	408694861	NKVOMLYUMMTCFU-UHFFFAOYSA-N	507.678	3.206	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1	408831344	QAEFBVKMVJLAAQ-OFCKJYIJSA-N	543.576	3.476	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409032141	JALSKATZVSYVND-WNOSOOIWSA-N	525.627	3.253	0	40	KGAB	
Cc1cccc(C)c1C(=O)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643577647	DHRDIAOXGGMZBD-IZZNHLLZSA-N	523.674	3.262	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCCCCOc3ccccc3C(=O)N2)cc1	1615161317	UMHDERXPPPOHKW-VMPREFPWSA-N	600.716	3.297	0	40	KGAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)c2C(N)=O)C1	4177792	QDQOHWNWFFKENO-UHFFFAOYSA-N	534.660	3.035	0	40	KGAB	
COC(=O)c1cccc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1	6239781	GNJPEKLGHWKOGR-UHFFFAOYSA-N	536.562	3.443	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1OC	12716780	RYYUQIWWNZKNMZ-NRFANRHFSA-N	515.636	3.026	0	40	KGAB	
COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)N4CCN(c5ccccc5)CC4)cc3)c(S)nc2c1	32959327	LSSBJACZGBMRKY-UHFFFAOYSA-N	514.607	3.483	0	40	KGAB	
COC(=O)c1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(F)c5)sc4n3)CC2)cc1	41077453	GXNVVQYQKIECRR-UHFFFAOYSA-N	522.562	3.093	0	40	KGAB	
O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(Cl)c2)CC1)Nc1cc(Cl)cc(Cl)c1	59781071	OSHBZMKNZIIIQM-OAQYLSRUSA-N	538.863	3.125	0	40	KGAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	60028726	GAZFOPGNEIVXEG-FQEVSTJZSA-N	538.051	3.423	0	40	KGAB	
C[C@]12C(=O)N(CCN3CCOCC3)CC(=O)N1C[C@@H](c1ccc(Br)cc1)c1c2[nH]c2ccccc12	70696850	PNYCUUVOINHGDX-IDISGSTGSA-N	537.458	3.294	0	40	KGAB	biogenic
CC(C)(C)C(=O)NC(=S)Nc1c(I)cc(I)cc1C(=O)O	100008353	CGLADTNUTWLSHK-UHFFFAOYSA-N	532.141	3.453	0	40	KGAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(OCC)c(OCC)c(OCC)c3)CC2)cc1	103019033	AKDGMVSOEDKQEE-UHFFFAOYSA-N	534.631	3.206	0	40	KGAB	
COc1cc([C@H]2c3cc4c(cc3[C@H](OC(=O)CCCC(=O)O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	104208826	WYPYWWZKHUUVPD-GGQYPGDFSA-N	528.510	3.215	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223422282	JGDHEJKUQYJIHA-SANMLTNESA-N	539.654	3.453	0	40	KGAB	
CSc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3C)no2)cc1C(=O)N1CCOCC1	223611092	YVVOBATYEDRDOF-UHFFFAOYSA-N	502.618	3.060	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223971047	QJMKEJJVJGQMLU-NRFANRHFSA-N	539.654	3.453	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224255384	IABUNBNMKXTYSJ-SFHVURJKSA-N	510.056	3.304	0	40	KGAB	
COc1cccc(OCCNC(=O)CCCN(c2ccc(I)cc2)S(C)(=O)=O)c1	224723639	USSVPVGANYSGEZ-UHFFFAOYSA-N	532.400	3.041	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225199523	KUZBMCYYNDWHFM-QZTJIDSGSA-N	527.062	3.424	0	40	KGAB	
CC(=O)OC[C@]12CC[C@H](O[C@@H]3O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)C[C@@H]1[C@@H](OC(C)=O)C[C@H]1[C@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O	257346996	LIQZNDIPPLWLRK-ILSYDVGHSA-N	762.846	3.253	0	40	KGAB	
COC(=O)[C@H]1O[C@H](OCC(=O)[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O[C@@H]6O[C@@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(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	257349773	RAIBITXWBRGLTR-WAKXSXARSA-N	967.024	3.002	0	40	KGAB	
CCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1I	409018512	MLZYFQVKRHKRLZ-WOJGMQOQSA-N	563.348	3.073	0	40	KGAB	
CCOc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409028760	RRZTXTKXBQYOJB-UHFFFAOYSA-N	597.690	3.371	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@@H]1c1cccc(OC)c1	409097096	FSPOTWGDCCPBJR-PGPKDTDWSA-N	534.619	3.341	0	40	KGAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)CC1	409114657	KSLVIEGCNVTNDT-MHZLTWQESA-N	603.166	3.061	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(I)c(OC)c(I)c3)C2=O)o1	409403358	ZVTAOZJZUHOMMM-QPEQYQDCSA-N	608.126	3.377	0	40	KGAB	
CC(=O)N1CCC[C@@H](c2cc(CCC(=O)N3CCN(C)CCCN(C(C)=O)c4ccccc4C3)nc(C)n2)C1	643554438	SVAVEKUCROVKGX-RUZDIDTESA-N	534.705	3.161	0	40	KGAB	
CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4cc(Br)c(OC(C)=O)c(OC)c4)sc3nc2=O)cc1	1879545	RHHZPEIFWWNGMA-BKUYFWCQSA-N	572.437	3.135	0	40	KGAB	
CCc1c(C)sc2nc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n(-c3ccc(O)cc3C)c(=O)c12	3450718	NJZWGAULRSDCIH-OAHLLOKOSA-N	521.686	3.070	0	40	KGAB	
O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NCc1ccccc1Cl	9617077	YEPIUYIAWZFSRD-UHFFFAOYSA-N	511.022	3.362	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	97966430	AAQYVUZHNARENI-XGLZOBASSA-N	594.642	3.056	0	40	KGAB	
CCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)C[C@H](NC(N)=O)c3cccc(C)c3)C2=O)cc1OC	98005572	WNXNOTRKYMXDOB-KWJZBXMYSA-N	526.615	3.355	0	40	KGAB	
COc1ccc(C(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)cc1	100365802	TUHPMPLWWFWKMG-UHFFFAOYSA-N	596.691	3.207	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1	101329987	FZOPZHKUVUHFFH-AWEZNQCLSA-N	516.259	3.400	0	40	KGAB	
Cc1sc2ncn(CC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c(=O)c2c1-c1ccccc1	103060479	URUUQEGLLCCZOQ-UHFFFAOYSA-N	524.624	3.093	0	40	KGAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NCC34CC5CC(CC(C5)C3)C4)CC2)cc1	104466172	IJXJAUACSSGLPL-UHFFFAOYSA-N	546.686	3.140	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2ccccc2C(N)=O)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	113937691	QDRLUMDSWBPOTL-UHFFFAOYSA-N	513.572	3.035	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222580064	CIOHNRGIRPXAJM-HXUWFJFHSA-N	510.056	3.447	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)s1	222778893	UWKJMKNMWMLPGA-UHFFFAOYSA-N	557.473	3.400	0	40	KGAB	
CCNC(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)c1	223016105	FYVGQOPRNCHJKW-UHFFFAOYSA-N	509.584	3.457	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223170982	BQKRVQUHRQYIBT-RUZDIDTESA-N	533.650	3.306	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223185703	VLGZKGBXHDEPQJ-IDPBPBMLSA-N	518.452	3.422	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223643611	PJIMBJWTPPSJRO-HSZRJFAPSA-N	503.665	3.492	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223924369	YFUMZMSUVSIRSK-QGZVFWFLSA-N	550.475	3.317	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224381372	UTBIQGHMTOUPLJ-HSZRJFAPSA-N	549.665	3.475	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224722651	WSFRLXURLSORCL-HXUWFJFHSA-N	506.024	3.064	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225022995	LDAZFCAOSVUWMH-DEOSSOPVSA-N	543.686	3.480	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225481084	JZBIRJXNPQUUCK-CQSZACIVSA-N	546.871	3.040	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	225533489	OQNRQJRWSAMGKL-IBGZPJMESA-N	523.652	3.430	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225550594	WXWVGPSCXQRXJO-QGZVFWFLSA-N	513.035	3.034	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225657790	NYAACLZFQQDZDQ-FDDCHVKYSA-N	524.634	3.300	0	40	KGAB	
O=C(NCCSc1nc(-c2ccccc2)n[nH]1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	226072751	HTTXIGLXGRXKJB-UHFFFAOYSA-N	506.053	3.434	0	40	KGAB	
C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@H](N2C(=O)CC[C@@H]2C(=O)O)C2=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)C2)[C@]2(C)CCCC(C)(C)[C@@H]12	253398446	HEUHNOASXJOXKQ-JARKIULESA-N	626.703	3.334	0	40	KGAB	biogenic,in-vitro
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	260892033	CYPXNPMGKCGEDW-REWPJTCUSA-N	503.665	3.492	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	261016024	VDRMFRLWJBCEIA-YADHBBJMSA-N	532.707	3.257	0	40	KGAB	
CCc1nc(S/C(=C\c2cc(I)c(O)c(I)c2)C(=O)O)n[nH]1	408632156	OCVOTKBIGGVSTA-UITAMQMPSA-N	543.124	3.500	0	40	KGAB	
CCOc1cc(C(=S)N2CCN(CC)CC2)cc(I)c1OCC(=O)N1CCCC1	409258423	XMJGWQGTOYZGNN-UHFFFAOYSA-N	531.460	3.004	0	40	KGAB	
Cc1cc2nc3s/c(=C\c4ccc(OCC(=O)O)c(I)c4)c(=O)n3c2cc1C	409389503	BQAFDAHWWPAVIY-IUXPMGMMSA-N	506.321	3.142	0	40	KGAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)cc1OCCCn1ccnc1	585280878	BBEBUTRKBDTVLN-UIOOFZCWSA-N	502.011	3.391	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCn3ccnc3C(C)C)cc2)C[C@@](O)(COc2ccc(F)c(F)c2)C1	585281407	ZTCNGDCOXKJHRU-PMERELPUSA-N	572.653	3.464	0	40	KGAB	
Cc1nc(CC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C(C)C)NC(=O)C2)cs1	643559075	KYTCLYSQOXUJCH-FQEVSTJZSA-N	507.056	3.219	0	40	KGAB	
CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C1=O	643568573	IEVNQCMDRCZBGG-NSOVKSMOSA-N	618.706	3.082	0	40	KGAB	
O=C(Cc1ccccc1Cl)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643579238	XNBFINRZPNKJBF-IZZNHLLZSA-N	544.092	3.228	0	40	KGAB	
O=C(CN1CCCCCCOc2ccccc2N(CC(=O)NCCCCCO)c2cncc(c2)C1=O)NCCCCCO	643584863	LMPWDJPARAQCBB-UHFFFAOYSA-N	597.757	3.172	0	40	KGAB	
COc1cc(NC(=O)CN2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)cc(OC)c1	1615127582	SFTZLDMQJTYDEB-TZFWCWEWSA-N	604.748	3.323	0	40	KGAB	
O=C1COc2ccc(C(=O)COC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)cc2N1	3245812	XNGFLAMBWVQVGH-UHFFFAOYSA-N	502.451	3.136	0	40	KGAB	
C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O	3983911	RCNSAJSGRJSBKK-NSQVQWHSSA-N	582.657	3.060	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2CC)cc1	6860710	XDMVIKGUPKTLNW-GBXCKJPGSA-N	551.669	3.469	0	40	KGAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)c2C(=O)OC)C1	9391481	CQYFMBAIXGJPOK-UHFFFAOYSA-N	523.633	3.332	0	40	KGAB	
CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1	12520918	BRLGFDUKEGSLRY-UHFFFAOYSA-N	513.963	3.021	0	40	KGAB	
COc1cc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2cc1OC	20084158	UTHAKPVVPKYMAR-XMMPIXPASA-N	521.597	3.338	0	40	KGAB	
COc1ccc(CN2CCN([C@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)cc1	22870279	WLHXMVIKUBCRSX-LEAFIULHSA-N	543.672	3.226	0	40	KGAB	
CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)[C@H](C)S[C@@H]1c1cc(OC)c(OC)c(OC)c1	36665012	HHLJOVQWGRXANV-RKNYENMMSA-N	503.577	3.377	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)S(C)(=O)=O)cc1	59886065	PHLYDUNYYLGVPY-UHFFFAOYSA-N	563.654	3.308	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	108787475	CNNNCIGHRRNOFT-SCRHHBKZSA-N	526.570	3.370	0	40	KGAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	113947666	ZJPQQSYCGTUIJV-UHFFFAOYSA-N	524.014	3.132	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222529417	KALBYVILRGGQBE-UQBPGWFLSA-N	531.675	3.386	0	40	KGAB	
C[C@@H]1Cc2cc(Br)ccc2N1C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl	222830629	XIACFKGXQRLTAZ-CQSZACIVSA-N	529.840	3.480	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222866614	IPDSWLQLLSMDBW-JOCHJYFZSA-N	510.056	3.447	0	40	KGAB	
O=C(NCCCO)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223180896	ABFNMCZDMHJYKW-LJAQVGFWSA-N	581.710	3.338	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	223444202	XHPJXJYRTZMVFG-QHCPKHFHSA-N	503.665	3.312	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224339704	SQZWQDQMIJFLHY-OAQYLSRUSA-N	513.035	3.035	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2	224946176	JEMSZXLVYUCLNT-FQEVSTJZSA-N	559.685	3.446	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225505334	CZSBKCAVPFUGPR-XMMPIXPASA-N	514.047	3.492	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225725281	KMHMTDBGRZNFFL-QGZVFWFLSA-N	550.475	3.173	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260926054	HDMLLNYDYUEZRO-UXHICEINSA-N	506.644	3.079	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)C2)cc1Cl	408636054	PUJUETREFDQDCV-NRFANRHFSA-N	506.068	3.484	0	40	KGAB	
COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1=O	408657358	PGJZJWGHWAYDJU-GFCCVEGCSA-N	543.882	3.051	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409388589	MQSNYINQTBRGFD-BHUPMCRJSA-N	593.661	3.216	0	40	KGAB	
COc1cc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)cc(OC)c1OC	631438	AGHUOVWNGCFLGM-JAORQVBISA-N	514.625	3.274	0	40	KGAB	
Cc1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)n1	930527	QOMHRFFEGOBWRK-UHFFFAOYSA-N	500.584	3.069	0	40	KGAB	
COc1ccc(/C=C2\N=C(SCC(=O)OCn3nnc4ccccc4c3=O)N(Cc3ccccc3)C2=O)cc1	2621049	DUEDGRXMHZTBCH-IWIPYMOSSA-N	541.589	3.474	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c(OC)c1	6924543	LIXWZDGCEZTFCX-JOCHJYFZSA-N	541.605	3.427	0	40	KGAB	
COc1cc(C(=O)NCCC[C@@H](C)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	16576278	MBUSSDHKINBJLK-MRXNPFEDSA-N	504.580	3.314	0	40	KGAB	
Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCCN3CCOCC3)cc2c1	19823689	QTKPUGXQXFQSAL-UHFFFAOYSA-N	508.644	3.164	0	40	KGAB	
C[C@H](NC(=S)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)c1ccccc1	19940531	JPPNUQPTOIOTNY-IBGZPJMESA-N	508.644	3.069	0	40	KGAB	
CN1CCN(CCCNC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)CC1	22935216	ARCHDMPSEGYHGB-UHFFFAOYSA-N	513.491	3.327	0	40	KGAB	
CC(C)C12CN(S(=O)(=O)c3ccccc3)CC(C(C)C)(CN(S(=O)(=O)c3ccccc3)C1)C2=O	51330894	GUOSZPCCCLXSLC-UHFFFAOYSA-N	504.674	3.249	0	40	KGAB	
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)Nc3ccc(Cl)cc3)C(=O)[C@@H]21	101175807	DKFGAYHDYXEGOX-LJFFPRQNSA-N	504.033	3.348	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	139052277	IPAKNUCUTSWTDB-UJVJZFQOSA-N	600.649	3.416	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)n2[C@H](C)COC)c1	150456771	ANPPBNWMUSWFTL-HXUWFJFHSA-N	638.838	3.473	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	222592662	WJMXMEAWGJGRRC-SFHVURJKSA-N	501.555	3.323	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	222837144	APJRZKLMXYKEEG-KRWDZBQOSA-N	540.082	3.455	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC[C@@H]1CCCO1)Cc1ccccc1	223011514	HJXKMBONFHOSNY-VMPREFPWSA-N	563.720	3.384	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223698443	ANNVVPOWQQQQSS-HNNXBMFYSA-N	530.872	3.422	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223968642	LTLSLBPEXGLABA-HSZRJFAPSA-N	507.628	3.324	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224547193	ZPZCGMBNMBCTIG-JOCHJYFZSA-N	506.644	3.018	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224763308	XSWVNNMQRFBALJ-QFIPXVFZSA-N	535.638	3.290	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225368557	VDRMFRLWJBCEIA-FCHUYYIVSA-N	532.707	3.257	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225371853	UNEKGNXUZWBBLA-NRFANRHFSA-N	510.056	3.448	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225493138	ZYVSNLBZLWCTBO-KRWDZBQOSA-N	540.480	3.167	0	40	KGAB	
NC(=O)Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1	226004894	BPAXSUXIBZYIAN-UHFFFAOYSA-N	516.417	3.307	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1	260753509	ZGKHEBDVZTYHMX-CUNXSJBXSA-N	549.649	3.207	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccccc2)cc1Cl	408630651	WJVODXCVHITGED-UHFFFAOYSA-N	514.991	3.373	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)cc(OC)c4OC)c(=O)n32)cc1OCC	408948343	RFMDIYSNYVNUIZ-GSFLASDGSA-N	650.491	3.437	0	40	KGAB	
CCOC(=O)CN1C(=O)S/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)C1=O	409044350	BMRWGCFQSSFTNX-NYYWCZLTSA-N	570.155	3.117	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(OC)cc4)cc3)C2)cc1	409165263	VMUFJXLWLDOHEX-HXUWFJFHSA-N	503.555	3.391	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409388616	MUZDGGUYWXNXBD-CFDCUEGPSA-N	599.690	3.277	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCn3ccnc3C(C)C)cc2)C[C@](O)(COc2ccccc2)C1	585279907	HEVIGCRZOKFDAA-SSEXGKCCSA-N	536.673	3.186	0	40	KGAB	
CCCCC(=O)N1CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(=O)c2ccccc2F)C[C@H]1CC(C)C	643551490	LFTRIISASFGSRO-VBCUVWSKSA-N	524.674	3.249	0	40	KGAB	
CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)CN(C)Cc2ccc(F)cc2)CCCCOC[C@@H](O)[C@H]1O	643586680	NLVDUEKPZLYWNY-BNXUFIDZSA-N	619.750	3.330	0	40	KGAB	
O=C(C[C@@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O)NCc1ccc(F)cc1	2968299	KDFMQUCWNUUCHU-QFIPXVFZSA-N	540.580	3.432	0	40	KGAB	
C[C@@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)C(=O)NCc1ccc2c(c1)OCO2	3377891	BRIYOHHQTVQCGO-OAHLLOKOSA-N	500.504	3.217	0	40	KGAB	
CCOP(=O)(OCC)/C(=C(\NC(=O)c1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccccc1	4017715	APSMKSRYPVXQMA-VWKSNAFDSA-N	520.544	3.355	0	40	KGAB	
COc1cc(OC)cc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1	12486748	DFLXGDREDNEGSK-HFZDXXHNSA-N	521.570	3.096	0	40	KGAB	
O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1	22229367	UQGASBRIJUZSKO-UHFFFAOYSA-N	507.612	3.348	0	40	KGAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1	57589579	FQSUDBOYAVDZCM-AREMUKBSSA-N	530.629	3.498	0	40	KGAB	
CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCN(C(C)=O)C3)cc1	97963858	NKUSRZKLLDVHMO-GOSISDBHSA-N	532.688	3.218	0	40	KGAB	
CCOc1nc2sc3c(c2c(=O)n1CCN1CCN(S(=O)(=O)c2cc(C)ccc2OC)CC1)CCCC3	104131353	BIMUQLWXGPCHKX-UHFFFAOYSA-N	546.715	3.059	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Br)c1OCC(=O)OC	106754903	JBAXRIGUGAFWSU-BOPFTXTBSA-N	541.420	3.448	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1C(=O)N1CCCCC1	215972550	IOTOKTHJINUBBI-UHFFFAOYSA-N	530.628	3.318	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222673618	NFSCYORTFIDVCL-XMMPIXPASA-N	616.534	3.372	0	40	KGAB	
CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H]1C[C@@]23C=C[C@@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@H]3C5	253505402	VEAPZCOXUZHTML-JIFXFQOJSA-N	524.658	3.010	0	40	KGAB	biogenic,in-vitro
CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CCCN(C(=O)CCCn3cccn3)C2)CC1	257320184	VVQZIEPKEPLJDY-AREMUKBSSA-N	502.059	3.169	0	40	KGAB	
CC(=O)OC[C@]12CC[C@H](O[C@@H]3O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)C[C@@H]1[C@@H](OC(C)=O)C[C@H]1[C@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O	257346998	LIQZNDIPPLWLRK-WTGVDAOSSA-N	762.846	3.253	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260868600	DMOJBVWLEASTNV-GOSISDBHSA-N	510.056	3.304	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260880181	HXISRCZNZDHSOO-HXUWFJFHSA-N	519.664	3.049	0	40	KGAB	
CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@H](C)O)CC2=O)cc1	408581845	UTANTPKHVRTONA-FUHWJXTLSA-N	532.435	3.187	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	409115914	JSJGRUINKYDARZ-RKKARLDVSA-N	554.024	3.181	0	40	KGAB	
CC(=O)N1CCCN(C(C)C)CCN(C(=O)CCc2ccc3c(c2)n(C)c(=O)n3C)Cc2ccc(F)cc21	643557974	COFWEUUDXGHFJN-UHFFFAOYSA-N	523.653	3.445	0	40	KGAB	
CC(C)N1CCCN(S(C)(=O)=O)c2cc(Cl)ccc2CN(C(=O)CCc2ccc3c(c2)n(C)c(=O)n3C)CC1	643560421	QXEZNSBXBPFYFR-UHFFFAOYSA-N	576.163	3.372	0	40	KGAB	
COc1ccccc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)Cc1nnnn1Cc1ccco1	1373962	KLZHEWTWSDYYCR-UHFFFAOYSA-N	514.542	3.138	0	40	KGAB	
O=C1COc2ccc(C(=O)CSc3nnc(-c4cccc(S(=O)(=O)N5CCCCC5)c4)o3)cc2N1	3287712	CAEOKYPPVIGCCB-UHFFFAOYSA-N	514.585	3.217	0	40	KGAB	
CS(=O)(=O)c1ccc2nc(NC(=O)CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)sc2c1	27985509	YDTLUCLXBZTJNV-UHFFFAOYSA-N	507.037	3.421	0	40	KGAB	
COC(=O)C1=CN(CCN2C=C(C(=O)OC)C(c3cccc(OC)c3)C(C(=O)OC)=C2)C=C(C(=O)OC)C1c1cccc(OC)c1	29747409	QARRAWQITWYRJI-UHFFFAOYSA-N	632.666	3.430	0	40	KGAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)Nc1ccc2c(c1)OCO2	34872878	JOBFFJQYDITHLT-UHFFFAOYSA-N	505.902	3.033	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)cc1OC	100277813	KWSMRRZJSBZARQ-LYZGTLIUSA-N	620.688	3.213	0	40	KGAB	
CCOC(=O)C1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cc(OC)ccc4OC)C3)cc2)CC1	222569315	VVDLXUYOVCVGFJ-GOSISDBHSA-N	516.616	3.338	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222834383	BDKQGKIXZRXTLB-DEOSSOPVSA-N	532.707	3.257	0	40	KGAB	
CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	223272006	HWPBLHPOUZDBHB-QFIPXVFZSA-N	509.650	3.053	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223292837	XPYQARYHIVHLMP-NRFANRHFSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1OC	223809932	LKTRGQCPNNCCEZ-FQEVSTJZSA-N	531.675	3.254	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225757952	YMLNRDGWJSHZGP-WMZHIEFXSA-N	549.690	3.201	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	260882053	CELJXMSQOFUSIW-MSOLQXFVSA-N	510.056	3.447	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	260918476	GLGOHPWDQSGGKS-RTWAWAEBSA-N	503.665	3.410	0	40	KGAB	
COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cccc1OC	408536481	ZUEACEVNGLDKGB-GIJQJNRQSA-N	548.957	3.362	0	40	KGAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1ccc(Br)cc1Cl	408650484	BADSEBPVAVUSRM-LBPRGKRZSA-N	529.174	3.431	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccnc4)c(=O)n32)c(OC)c1	408975316	AFCYASYVTLVKMD-PNZYDNNZSA-N	512.591	3.286	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409115190	JGCWSLPAJQVXNL-NXLSWJSLSA-N	625.545	3.230	0	40	KGAB	
Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)cc1	409157924	WXGBPHGYLLVHOD-FQEVSTJZSA-N	501.539	3.411	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccccc1	409193776	MIHLOZWBTAPGDL-MRJHHRETSA-N	552.450	3.298	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2C)cc1	409410493	NMCBMARZUIXHSN-UHFFFAOYSA-N	529.640	3.377	0	40	KGAB	
COc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4ccccc4)c(=O)n2C3)cc(OC)c1	4150064	SNTDIDFJEDEGHU-ZWKOTPCHSA-N	524.599	3.318	0	40	KGAB	biogenic,in-vitro
CCCC[C@H](C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6481457	BALXEPSTNOKTHA-HXUWFJFHSA-N	512.611	3.453	0	40	KGAB	
CCC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccc(OC)c(OC)c1)C(=O)Cn1nnc(-c2ccc(C)o2)n1	6500937	HYVQBJGDKLEZOZ-FQEVSTJZSA-N	526.638	3.413	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccco3)n2)cc1	7060921	YQKNXSURVNFSOB-RDPSFJRHSA-N	536.614	3.069	0	40	KGAB	
CC(C)(C)c1ccc(OCc2nnc(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)n2N)cc1	13095788	CWPIPYOVABDLIA-UHFFFAOYSA-N	517.677	3.182	0	40	KGAB	
Cn1nc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N2CCCCC2)ccc1=O	13138874	XZKMJFSMXZRBTI-UHFFFAOYSA-N	501.996	3.477	0	40	KGAB	
Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	44980778	NGZWKXLHADGGTD-UHFFFAOYSA-N	508.662	3.067	0	40	KGAB	
COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(OC)c(OCC(N)=O)c2)cc1	96115360	GYTYRXXDTICQRB-ZEQKJWHPSA-N	516.506	3.206	0	40	KGAB	biogenic
CCCC(=O)N[C@](Nc1cc([C@@](O)(C(=O)OCC)C(F)(F)F)ccc1OC)(C(=O)OCC)C(F)(F)F	97949485	UQODUVOHESJSJX-RTBURBONSA-N	532.434	3.158	0	40	KGAB	
COc1ccc(CCNC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)cc1OC	97990806	ZYVUKJSIFNZNSP-UHFFFAOYSA-N	541.670	3.194	0	40	KGAB	
CCOC(=O)C1=C(Cn2c(Nc3ccc(C)cc3)nc3c2c(=O)n(C)c(=O)n3C)N(C)C(=O)N[C@@H]1c1ccc(C)cc1	100239383	PJQNHUXXVOQIJJ-HSZRJFAPSA-N	571.638	3.008	0	40	KGAB	
CNC(=O)c1ccc(CN(C)C(=O)c2cc(I)cc(I)c2O)cc1	100801618	GQVPUZAVBPEBGD-UHFFFAOYSA-N	550.134	3.233	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105497186	WPXBFKHSZIFBMM-IYMWYRQMSA-N	589.464	3.292	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)s1	223005708	HSEZABWISZYFQS-UHFFFAOYSA-N	557.473	3.400	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223918411	HNRXVGAYIMZSIN-QGZVFWFLSA-N	568.490	3.277	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224037202	QMIDBHNXVWKLJA-SFHVURJKSA-N	509.072	3.285	0	40	KGAB	
O=C(CSCc1c(Cl)cccc1Cl)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224433555	PJRBWNQMTISBIB-UHFFFAOYSA-N	519.472	3.443	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224687547	UAEZYWMRWUWOMI-OAQYLSRUSA-N	538.066	3.414	0	40	KGAB	
COCCO[C@@H]1[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@H]1O	230402205	WIPCVBQXKBWNRC-ILARKSLGSA-N	618.683	3.161	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@H]3COc4ccccc4O3)Oc3ccc(Cl)cc32)cc1	260890413	DCJCPZRCZNBIQK-MHECFPHRSA-N	530.986	3.261	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260929817	HJVPQPKPYKJQKA-XXBNENTESA-N	506.644	3.161	0	40	KGAB	
CCCC[C@H](C(=O)OCC(=O)Nc1cc(C)on1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O	408677406	AOSMJSANIXBQBO-MJOKINLNSA-N	527.577	3.916	0	40	KGAB	
CC(C)COC(=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	408681102	FBCKHQSCVIYUOR-VYBJBIKXSA-N	544.604	3.400	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc5c(cc4Br)OCO5)c(=O)n32)cc1OCC	408932919	FSCJETFBKNFIKH-CASQEFTMSA-N	587.448	3.307	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)N5CCOCC5)c(OCC)c4)c(=O)n32)cc1	409166195	CYDAKCKICFBQKX-POKSHJSXSA-N	649.766	3.222	0	40	KGAB	
CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC	409235226	AUDDCFNVLXVNTE-CXUHLZMHSA-N	504.337	3.396	0	40	KGAB	
COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCc1ccc(C(=O)O)o1	409385937	OQYFUGBWDJZXAG-ZDLGFXPLSA-N	509.446	3.236	0	40	KGAB	
CN1CCN(C(=O)CCCn2cncn2)CCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1=O	643581719	UNRPKVPXWPGCBS-UHFFFAOYSA-N	525.613	3.099	0	40	KGAB	
O=C(O)c1cccc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3cccc(C(=O)O)c3)c3cccc4c3c2NC4=O)c1	1926362	XOWXQFSFRYAQEG-UHFFFAOYSA-N	567.557	3.404	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Sc2cc(Cl)ccc2Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4353115	SZUCOOLVALZRNF-LGKHCZOZSA-N	509.360	3.169	0	40	KGAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)c2)CC1	12976756	OBLGFBJTUWDGNO-UHFFFAOYSA-N	516.023	3.131	0	40	KGAB	
O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1CCc1ccccc1	15959298	KTCHAJLMSVULFK-DFIMXKNXSA-N	501.970	3.251	0	40	KGAB	biogenic
CCc1ccc([C@H](C(=O)NC(C)(C)CC)N(CCN2CCOCC2)C(=O)Cn2nnc3ccccc32)cc1	20109331	ILOWBLJPDGQPGL-HHHXNRCGSA-N	520.678	3.201	0	40	KGAB	
COC(=O)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]2)cc1	20861059	GUENVXUPAWUEDP-UHFFFAOYSA-N	515.613	3.418	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)C)cc3)C2=O)cc1	32958249	PTJABINBKYCKFO-RUZDIDTESA-N	500.621	3.246	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	60028553	SJTHFWITRSCACB-UHFFFAOYSA-N	561.682	3.366	0	40	KGAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O	70700386	YVCBSDQKMXLUPC-BQNOKLPLSA-N	534.572	3.431	0	40	KGAB	biogenic
O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1cccc(OC(F)(F)F)c1	71328437	XXFIAZLGPJYNQW-UHFFFAOYSA-N	503.393	3.329	0	40	KGAB	
COC(=O)c1ccsc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1CCCN1CCOCC1	97945771	VUUOQUWEXLIHLB-UHFFFAOYSA-N	536.701	3.376	0	40	KGAB	
CCOC(=O)C1=C(CSc2nnc(-c3ccnn3C)n2C2CC2)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1	97948125	XXMFBIIVQJLTIC-JOCHJYFZSA-N	553.645	3.132	0	40	KGAB	
CCOC(=O)C1=C(CN2CCC(NC(C)=O)(c3ccc(OC)cc3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1	100466099	SDBAGKIUGWWSGN-SANMLTNESA-N	536.629	3.002	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)sc2cc(F)ccc21	100876479	KOBDGGGUAXAESG-TXKIEDGSSA-N	505.593	3.177	0	40	KGAB	
COc1ccc(Br)cc1NS(=O)(=O)c1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)ccc1Cl	102997420	SFVKHOAPHKYDSS-UHFFFAOYSA-N	588.889	3.489	0	40	KGAB	
Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c2)cc1	103086307	XNLUBXATZSLTCT-UHFFFAOYSA-N	571.677	3.400	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CNC(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2	109018361	FBVQUONUSPBYGK-XODKDNOYSA-N	506.669	3.322	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)N(c3ccc(Oc4ccccc4)cc3)S(C)(=O)=O)CC2)cc1	113633430	KDLKBPVDVUWZPE-QFIPXVFZSA-N	557.694	3.475	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O	222474919	SIAZDZPYXZPMDM-QFIPXVFZSA-N	503.665	3.492	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	222797504	KQYCQBTYPQNXQT-CQSZACIVSA-N	535.972	3.297	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223072865	WUPYAFKHFQXZAA-FQEVSTJZSA-N	503.665	3.410	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223114067	KHENPOFPWFZNJR-NRFANRHFSA-N	503.665	3.412	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	224029614	KZOSBNJTCCZRGX-NRFANRHFSA-N	569.680	3.461	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)Oc3ccc(Cl)cc32)cc1	224246596	BCQKPVYGLYYHLQ-VWLOTQADSA-N	594.111	3.050	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	224283116	KLJDGNSQGXAKCR-HXUWFJFHSA-N	510.056	3.448	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2ccccc2)cc1	224716524	AVFHRUKXHBDXAG-UHFFFAOYSA-N	509.628	3.039	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224825174	BIUAUTCAIDPXFP-QGZVFWFLSA-N	526.055	3.067	0	40	KGAB	
COc1cccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)n2)c1	225329446	VUGXZXHKCRNPDQ-UHFFFAOYSA-N	520.980	3.323	0	40	KGAB	
Cc1ccccc1S(=O)(=O)N1CCC(COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)CC1	257265290	LYALDFGPFYTDDZ-UHFFFAOYSA-N	503.640	3.148	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260738388	AOKUMHOWUAYBAB-HXUWFJFHSA-N	503.665	3.410	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCC2)c1	260822118	XFLNCXHYZSZIDD-JOCHJYFZSA-N	544.718	3.401	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	260855990	ILJJJHQPLGWONH-OAQYLSRUSA-N	539.654	3.453	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260864274	ABOYYFUVRNSCIW-HXOBKFHXSA-N	525.618	3.462	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260967085	LUNQBXMZNSUCIV-MOPGFXCFSA-N	524.083	3.489	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	261010201	GTMOODBRXLTDNC-RBUKOAKNSA-N	507.628	3.322	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc(C(=O)OC)c1	408583723	JHJGYNVSNWVAFQ-AWEZNQCLSA-N	539.404	3.062	0	40	KGAB	
Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](CCS(C)(=O)=O)C(=O)OCC(=O)c2ccc(C)cc2)C3=O)cc1	409178420	HOYPWAMTGBTCJV-AREMUKBSSA-N	619.648	3.169	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C[C@@H]4CCCO4)c3C)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409207199	TUKDRZLJXPXAFG-IKMICRTJSA-N	565.692	3.413	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1	409253951	CORNURFFMFDXNJ-UHFFFAOYSA-N	556.593	3.419	0	40	KGAB	
CCOC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2cccc(OC)c2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409383638	YTVFBPJXYFSKNP-BJKOFHAPSA-N	565.531	3.355	0	40	KGAB	
CCOC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)c1	409387206	OKNDHRDHYSKPBZ-VSGBNLITSA-N	681.603	3.205	0	40	KGAB	
COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(OC)c1	2654234	WGPBTXTTZVSULY-UHFFFAOYSA-N	510.568	3.246	0	40	KGAB	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@]2(C)[C@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1	3872267	TWQWRHIQRAZHPR-LXKLTRLTSA-N	576.639	3.007	0	40	KGAB	biogenic
CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2	6462234	KLXIFIVSXVMELZ-NRFANRHFSA-N	539.614	3.254	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	8438639	GIZHPJGZTBDXJA-WLGHQHAYSA-N	508.596	3.214	0	40	KGAB	
CC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	13565551	RINHTBUGROSABL-NRFANRHFSA-N	511.566	3.031	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C=O)CC2)c2ccc(Cl)c(C(F)(F)F)c2)cc1	13669726	ATCIACNSJIVEKO-UHFFFAOYSA-N	503.930	3.163	0	40	KGAB	
CC(C)Oc1ccc(CNC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1	22513531	RCAMXOAYKJTEAV-UHFFFAOYSA-N	502.374	3.161	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2ccccc2)cc1OC	38771666	KAFRKVISOROWEC-UHFFFAOYSA-N	506.584	3.401	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	100189775	ZYAWORDZBVYVEK-CBYYHRJHSA-N	538.622	3.310	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1OC	100276525	OMHXMAORBPYVHH-RUZDIDTESA-N	534.573	3.372	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC3CCCCC3)c3ccco3)n2)cc1OC	100276900	NIUYIHVAUORJIF-HFZDXXHNSA-N	552.632	3.148	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	100308063	WRVKQMKLHZFGRH-FOOGSPQISA-N	568.607	3.436	0	40	KGAB	
NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(Cl)c1	102910263	HGTFQPKMCPDLTE-UHFFFAOYSA-N	555.362	3.453	0	40	KGAB	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1	102993277	SLGLQSDCCKPISY-AREMUKBSSA-N	587.658	3.281	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)S(=O)(=O)c2cccs2)cc1	103052861	RZECMCCLEORRRD-UHFFFAOYSA-N	586.113	3.265	0	40	KGAB	
CCN(C(=O)CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl)[C@H]1CCS(=O)(=O)C1	103132780	JVTPQSWWWVECEP-KRWDZBQOSA-N	545.090	3.446	0	40	KGAB	
Cc1ccc(S(=O)(=O)N/N=c2\c(=N/NS(=O)(=O)c3ccc(C)cc3)c3cccc4cccc2c43)cc1	104112279	WKDHXLDQDUCMHF-LBXGSASVSA-N	518.620	3.074	0	40	KGAB	
CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(I)c1OCC(=O)OC	137313302	JLIMHCHYLUTZRU-YVLHZVERSA-N	536.347	3.012	0	40	KGAB	
COCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	215926791	WPYJAYOWZBRTRV-UHFFFAOYSA-N	552.491	3.396	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222645357	JVZGAKGHEPLNEP-KRWDZBQOSA-N	571.481	3.389	0	40	KGAB	
CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccc(S(C)(=O)=O)cc1	223938255	AWBNSMMJWSTUCD-MRXNPFEDSA-N	515.038	3.277	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223948514	WDMLEGVZRZDCEU-INIZCTEOSA-N	515.463	3.160	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224154041	IPWXLCABKUNJGI-FQEVSTJZSA-N	510.056	3.367	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccc(F)cc2)cc1	224286491	HWBZGOQOCOVRAK-UHFFFAOYSA-N	575.684	3.309	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224656857	YALANOXMXKEEBZ-FQEVSTJZSA-N	531.675	3.336	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224889285	FGPNMVZUOQPLAW-DEOSSOPVSA-N	519.664	3.049	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225005437	RACOSRCERAQDPV-LJQANCHMSA-N	507.628	3.324	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225460891	VEACZFDNCZQEIS-KRWDZBQOSA-N	510.454	3.157	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260751286	QBTOMGNDLJVXEY-HXUWFJFHSA-N	519.664	3.192	0	40	KGAB	
COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1	260782061	JHEJZRFFEOYNCK-OAQYLSRUSA-N	545.702	3.379	0	40	KGAB	
C/C=C(/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@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@]3(C)C(=O)[C@@H](OC(C)=O)C(=C1C)C2(C)C	263595015	DBXFAPJCZABTDR-MZLSEHBBSA-N	831.912	3.388	0	40	KGAB	
COc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408688432	WRBAAXRCCJPTNY-KJJIFOOQSA-N	510.546	3.458	0	40	KGAB	
CCCOC(=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	408690879	WYVNVNRYHKQEAT-XAHLIAEXSA-N	532.593	3.378	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1	408701721	DNAHFEASSHHCDV-UHFFFAOYSA-N	559.666	3.386	0	40	KGAB	
C[C@@H](C(=O)Nc1ccccc1C(=O)N1CCCCCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704941	VZTCGGKHPSDOSZ-SFHVURJKSA-N	501.605	3.267	0	40	KGAB	
COC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(C)C2=O)cc1I	408820234	WAJCQYJASVHRAH-YHYXMXQVSA-N	512.119	3.272	0	40	KGAB	
CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@H](C)NC(=O)c1ccccc1C	409363351	VPSSRLIYUBMUDX-IBGZPJMESA-N	536.658	3.301	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409390808	VXRKUKNUQCISMR-DFXXOVSGSA-N	608.676	3.162	0	40	KGAB	
CC(=O)Nc1ccc(CN2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(-c5ccccc5)ccc4C(=O)N3)CC[C@@H]2O)cc1	514287589	ONTIOQAVSCTNRT-UHZJNVBQSA-N	612.727	3.492	0	40	KGAB	
O=C(CN1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)NC1CCCCC1	1615130395	YFIBTKDLVSUUKU-MYKRZTLLSA-N	550.744	3.116	0	40	KGAB	
CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1	918134	QXGBQQCQMOCTHI-UHFFFAOYSA-N	507.568	3.500	0	40	KGAB	
COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(OCc5ccccc5)c(OC)c4)sc3nc2=O)cc1	2250209	KVAPLOZQYKEYMF-XYGWBWBKSA-N	513.575	3.246	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2sc(=CC3=Cc4ccccc4O[C@@H]3C)c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1	2508824	UTZIPGJRTDJVNU-NSYGIPOTSA-N	530.602	3.401	0	40	KGAB	
CC(C)CCNC(=O)[C@@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6134309	JFFJIDQYWGMMTR-NZQKXSOJSA-N	514.627	3.452	0	40	KGAB	
CCC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccc(C)o2)n1	6501038	CSQBDFQIFXZGGE-FQEVSTJZSA-N	508.579	3.227	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2CC)cc1	6860711	XDMVIKGUPKTLNW-HYBUGGRVSA-N	551.669	3.469	0	40	KGAB	
COc1cc2nc(SCC(=O)Nc3cc(C)[nH]n3)n3nc(CCn4nc(C)cc4C)nc3c2cc1OC	9679701	MVJQARPLQYUKSF-UHFFFAOYSA-N	521.607	3.113	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Oc4ccccc4)c3)c(=O)n2[C@H]1c1cn(C)nc1C	13959756	QPPZWMMASTYQCT-XPCGLTFESA-N	500.580	3.242	0	40	KGAB	
CC(=O)N[C@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(c2c(Cc3ccccc3)c(C)nc3ncnn23)CC1	17433883	ZXQLBHIXIYLZBM-AREMUKBSSA-N	547.610	3.134	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1	20080462	IMFNOLSUHHGEJP-BVAGGSTKSA-N	521.666	3.132	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	33722762	VHPNACNYWQJRRT-MGSPXPDISA-N	508.596	3.300	0	40	KGAB	
O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cc(Cl)cc(Cl)c1	59780999	VQEYURGGZKTSFM-NRFANRHFSA-N	572.415	3.490	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)o2)cc1	100277595	KYDBVDSPLYJLFF-NVQXNPDNSA-N	548.600	3.217	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)c(OC)c1	100335851	GXTYGPSOCDSLQO-CHJDUVSTSA-N	587.633	3.243	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222724538	URABQGANCSSZQN-FQEVSTJZSA-N	503.665	3.492	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCCO2	222889978	ISXHEINHNYQQSF-SFHVURJKSA-N	535.638	3.085	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223054351	JVWHSLARJPGMSV-SFHVURJKSA-N	524.481	3.385	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223181279	LESYMUAIEPNQTO-NRFANRHFSA-N	509.072	3.123	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223274821	JKFBSRCTPJQQMC-IBGZPJMESA-N	533.453	3.299	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223309278	QMZKNINFZZASRW-OAHLLOKOSA-N	526.442	3.472	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224138622	KJPSZMZGSJBWHL-QHCPKHFHSA-N	529.659	3.090	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1	225843670	MCMRYPMVHZRJMS-UHFFFAOYSA-N	534.059	3.108	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1OC	226011985	WBVYICFWJSXCSH-UHFFFAOYSA-N	575.709	3.135	0	40	KGAB	
O=C(CCCCC(=O)NN=Cc1ccc(I)o1)NN=Cc1ccc(I)o1	254507653	DBXCDLSGWRDLOQ-UHFFFAOYSA-N	582.136	3.243	0	40	KGAB	
COc1cccc(S(=O)(=O)N2CCC[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)c1	257328396	XFKWRVARUAOCGB-RUZDIDTESA-N	523.051	3.447	0	40	KGAB	
O=C(CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccc(F)c(Cl)c1	2037879638	IRAUJEHNNGYWEZ-MHZLTWQESA-N	529.012	3.385	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	680791	CXVXFRBPDXZREU-VOZFUJEASA-N	525.627	3.255	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)c2)cc1	959976	XVTAYNAPIJFSHK-UHFFFAOYSA-N	510.959	3.018	0	40	KGAB	
CC(=O)Nc1sc2c(c1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)CCCC2	3304081	PJKJVNVRTHLDFF-UHFFFAOYSA-N	505.618	3.165	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC2CCCC2)N(CCCO)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1	6601549	CVWDXHIZDGFRBX-AREMUKBSSA-N	520.634	3.058	0	40	KGAB	
Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)co2)n1	8860140	XZGWRSCGNNAMQH-UHFFFAOYSA-N	501.586	3.343	0	40	KGAB	
CSCC[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	8918438	RJIKSAWBNAUULT-DXIQSLLYSA-N	534.723	3.254	0	40	KGAB	biogenic
COc1cccc(OC)c1-n1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCc2ccccc21	9369083	MDUHQXWSKNSZNN-UHFFFAOYSA-N	519.583	3.489	0	40	KGAB	
O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)Nc1ccc(Cl)c(Cl)c1	9381996	AOYVFUXUDXGGQQ-UHFFFAOYSA-N	503.371	3.272	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)[C@@H](CC)c3nnnn3C(C)(C)C)cc2c1	13494618	ISRKMSYNYDJYQF-DEOSSOPVSA-N	511.671	3.344	0	40	KGAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(I)cc2)C1	13580671	HNHJNQQLMZDJQH-ZDUSSCGKSA-N	518.348	3.478	0	40	KGAB	
COc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2cc1OC	20084151	BYXYWFUQIGXJAI-DEOSSOPVSA-N	521.597	3.338	0	40	KGAB	
CS(=O)(=O)c1ccccc1C(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	24746061	WCZILHYFNOMZHX-UHFFFAOYSA-N	522.627	3.108	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C\c3cccc(OCC(=O)O)c3)c2=O)=N1	97963014	DLTJGCZSULHUOT-OBVMJLIASA-N	531.615	3.399	0	40	KGAB	
CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1	98043806	LXFOLMYKSYSZQS-XKHGBIBOSA-N	562.719	3.323	0	40	KGAB	in-vitro
COc1ccc(CNC(=O)[C@H](c2ccncc2)N(Cc2ccco2)C(=O)CNS(=O)(=O)c2ccccc2)cc1	100410232	RLLCPKFRORNWEJ-MHZLTWQESA-N	548.621	3.048	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3C(=O)c3ccc(F)c(F)c3)CC2)c1	102799148	ULLJKSYERCYMRX-UHFFFAOYSA-N	530.549	3.360	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)cc2)cc1	102996638	KVYARZXWRXIAHA-UHFFFAOYSA-N	529.640	3.377	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C)S(C)(=O)=O	222507785	MFVSCFALAPZHLO-RUZDIDTESA-N	511.619	3.286	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222878786	BJGRRVJHQDXGJW-VWLOTQADSA-N	544.073	3.355	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223508376	HRQWNHXKWHLRCX-GOSISDBHSA-N	510.056	3.303	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223599261	JGGCYLQNRZRIGX-QHCPKHFHSA-N	503.665	3.492	0	40	KGAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	224055362	IANDAJHFQAMWAS-JOCHJYFZSA-N	523.655	3.486	0	40	KGAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	224056362	FFKLAIZTAZKFEJ-JOCHJYFZSA-N	553.681	3.495	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225430725	PHWXEALQIDSSSW-MRXNPFEDSA-N	514.019	3.197	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225451490	OTJHFFCYUWZCAF-CQSZACIVSA-N	561.296	3.141	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)CC2)cc1Cl	226046953	HPILBJSZSILCGU-UHFFFAOYSA-N	517.007	3.447	0	40	KGAB	
CC1(C)Cc2cccc(OCC(=O)N3CCN(CCN4C(=O)c5cccc6cccc(c56)C4=O)CC3)c2O1	252509283	YJIOEBROFCVMQX-UHFFFAOYSA-N	513.594	3.373	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)C1	260746126	QCOYPCMKANSUBQ-KRWDZBQOSA-N	527.039	3.434	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260958144	KUGBGQFUFWXJGI-PMACEKPBSA-N	549.665	3.475	0	40	KGAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)CC1	408581671	ABBBUIKEQUZAQL-UHFFFAOYSA-N	539.006	3.351	0	40	KGAB	
Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2C)C1	408660723	VCIBETQFBJOBAJ-CQSZACIVSA-N	522.783	3.395	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1	408694407	FXNVFKFNDWQMSJ-UHFFFAOYSA-N	510.996	3.324	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(OC)c3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409046347	RDKPLROUAAFGAJ-KGONEIDKSA-N	708.527	3.068	0	40	KGAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccccc5)ccc41)CC[C@@H]3O)N(Cc1ccc3c(c1)OCO3)C2	514287562	MCJDJFYBGWKZJL-HQUBPGAVSA-N	599.684	3.262	0	40	KGAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)NCc1ccc2c(c1)OCCCO2	643558879	UQSCHYIKPJWRJO-UHFFFAOYSA-N	521.658	3.468	0	40	KGAB	
CCc1nccn1CC(=O)N(C)CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C	643559651	XIDLYBCRASDIQZ-QHCPKHFHSA-N	511.667	3.236	0	40	KGAB	
CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCn3nc(C)nc3C)Cc3ccccc31)N2Cc1ccncc1	643567682	PMKSGWAMIIGCSZ-SXOMAYOGSA-N	515.662	3.499	0	40	KGAB	
Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CC(=O)O)Cc1cccc(OC(C)C)c1	2037872710	ADWIAIRYOHYWDF-UHFFFAOYSA-N	527.622	3.356	0	40	KGAB	
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[C@H](O)[C@@]1(C)O	2048392590	OSKAZZUZQORABG-VOKNCKARSA-N	659.817	3.276	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N	6462068	QFKPEOKYFPQDPL-JOCHJYFZSA-N	553.641	3.250	0	40	KGAB	
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1	8774754	XXNYDHCOOMHITD-VWLOTQADSA-N	521.595	3.480	0	40	KGAB	aggregator
COCCN1Cc2cccc(C(=O)N(CC(=O)NC3CCCCC3)Cc3ccc4c(c3)OCO4)c2C1=O	13563228	YFJYPDCXJZMUJD-UHFFFAOYSA-N	507.587	3.109	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccc(OC)c(OC)c2)cc1C	20008598	AFUWQNRSCYYVRQ-QHCPKHFHSA-N	512.628	3.269	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)n1	59853600	LOMSLFGFSURUNX-UHFFFAOYSA-N	537.623	3.420	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C	59929874	IKKACUKAQUSRQX-AREMUKBSSA-N	565.692	3.356	0	40	KGAB	
COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)O	109331961	JMUUXUOVQQIHHV-YXFINDDBSA-N	557.024	3.312	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1	216484696	LFFYEPXDXZLBBG-UHFFFAOYSA-N	544.095	3.216	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222685192	URBFCIDUVISKQO-HSZRJFAPSA-N	584.492	3.370	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)c1	222692536	HOMXCLLPRNTVDF-UHFFFAOYSA-N	503.602	3.030	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1	222728824	LUNAIZRXZLVQIY-UHFFFAOYSA-N	571.599	3.288	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222906625	BCRFGDPWFQZPLA-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223078975	WADQCGOFNGDDOX-LJAQVGFWSA-N	630.163	3.142	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223300670	XQCNUDSLXURDQR-HSZRJFAPSA-N	520.671	3.469	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224494856	HXUDBGAXPGZHOE-NRFANRHFSA-N	503.665	3.083	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225389071	LHLNTXNHZVUYGY-AWEZNQCLSA-N	516.845	3.032	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	225399462	STMKIRQEIWXPFI-HSZRJFAPSA-N	503.665	3.412	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225470321	DVAKWYVQLZXVGR-RBBKRZOGSA-N	503.665	3.492	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225584518	ZZTVLGWAVLYVIN-OAHLLOKOSA-N	501.983	3.326	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	260844665	CCVQJLTYNONVJR-QGZVFWFLSA-N	570.506	3.174	0	40	KGAB	
CCOc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1NC(=O)c1cccc(Cl)c1	408557085	KWJAKQNLZDWDQJ-UHFFFAOYSA-N	509.993	3.439	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	408617289	FYEKZMLZOFHVRP-UHFFFAOYSA-N	502.520	3.464	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408826908	LGTOVLBNFYRYNM-XPCGLTFESA-N	538.622	3.308	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccccc1OC	409097454	MICSXNCLDXPMKH-LAEYVFOZSA-N	557.676	3.103	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3OC)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409104065	DDNFAFOPVBTHCL-XGLZOBASSA-N	581.691	3.147	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409162769	HNYAFLCAGMIUHK-WVWKGNOCSA-N	530.549	3.417	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)N5CCOCC5)c(OC)c4)c(=O)n32)c(OC)c1	409174574	UUSUSRXERIKUAZ-MJASDKGPSA-N	684.771	3.137	0	40	KGAB	
O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1Cl)C(=O)N=c1cc[nH]cc1)c1ccccc1Cl	409377848	LLAVBZPASJWOJR-RTBURBONSA-N	503.294	3.285	0	40	KGAB	
CN(C(=O)CN1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)C1CCCCC1	1615122977	BQCGRZMBKSLOQT-ZXRKZBAXSA-N	564.771	3.459	0	40	KGAB	
O=C(CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccc(Cl)cc1	2037879956	ZBVLFCWWECNUSM-MHZLTWQESA-N	511.022	3.246	0	40	KGAB	
COc1ccc(-c2nnc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nc2-c2ccc(OC)cc2)cc1	1886369	BSAHOCFWZBZWIV-UHFFFAOYSA-N	565.677	3.321	0	40	KGAB	
O=C(NN1C(=O)[C@@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21)C1CC1	2185879	MVUDCMMCGVRFOA-UOBYYGQQSA-N	516.189	3.333	0	40	KGAB	
Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(C)n1C[C@@H]1COc2ccccc2O1	2640163	MUUUPYJEJQEUGV-HXUWFJFHSA-N	512.584	3.235	0	40	KGAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Nc1nc(-c2ccc(F)cc2)cs1	3373373	RXOQSCUVFXGNDW-UHFFFAOYSA-N	539.994	3.419	0	40	KGAB	
COc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4ccc(NC(C)=O)cc4)c(=O)n2C3)cc(OC)c1	4150062	PPYFMIZDRIXMDD-RBUKOAKNSA-N	581.651	3.276	0	40	KGAB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccc(OC)cc1	6487773	DLTDFZCFDFAYHI-PRWBYUBPSA-N	529.412	3.275	0	40	KGAB	
COCCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1cc(OC)c(OC)c(OC)c1	6905403	ONFCPOORDZDJRB-UHFFFAOYSA-N	518.592	3.365	0	40	KGAB	
O=C(CCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCCC2)c1=O)NCc1ccccc1Cl	9617162	CZIWUVGUVHWFDQ-UHFFFAOYSA-N	511.022	3.362	0	40	KGAB	
CCN1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(Br)c2)CC1	14413580	WVSGPOKZYKBUDH-UHFFFAOYSA-N	510.454	3.126	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4cc(OC)ccc4OC)CC3)c2)cc1	15934949	NOVSFNMUSOAOCW-UHFFFAOYSA-N	525.627	3.471	0	40	KGAB	
CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(SCCN5CCOCC5)ncnc4c23)CO1	20358263	ARWRUYPFCYRSHA-UHFFFAOYSA-N	501.678	3.352	0	40	KGAB	
CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccccc5)c4n3)CC2)cc1	100446599	MBQDHTVZVFJOGG-UHFFFAOYSA-N	625.777	3.497	0	40	KGAB	
O=C(O)CCN1C(=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(Br)cc1	101175147	TWDRDVAODOOJMG-IQDYQZQWSA-N	535.441	3.147	0	40	KGAB	
C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	102975465	DCGYVSUVOPZBLD-LBPRGKRZSA-N	544.032	3.034	0	40	KGAB	
O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	103090419	DJGCTTBUEWKACP-UHFFFAOYSA-N	554.625	3.277	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222949460	LANWTSDWEIOJFN-NRFANRHFSA-N	515.676	3.356	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223624522	NCWXUNDWHUAUAK-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cc(Cl)ccc2C)cc1	224440250	HCWTZAXCVSBVMS-UHFFFAOYSA-N	622.165	3.368	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224568311	RWHGWEXZXDXREA-DEOSSOPVSA-N	503.665	3.349	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225201735	NRTYQCSPDPCVLS-SJORKVTESA-N	506.024	3.207	0	40	KGAB	
CN(CC(=O)NCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1ccc(Br)cc1	226021206	STPGGFPPOVSFPL-UHFFFAOYSA-N	511.829	3.500	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)cc1	260865921	CVIUSOQDRODELC-GOSISDBHSA-N	510.056	3.159	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	260940476	IOUJNXHCCOSRQX-SFTDATJTSA-N	503.665	3.410	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)cc2)cc1	408585579	ZZZMWULCELXUNS-UHFFFAOYSA-N	542.566	3.477	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccco4)c(=O)n32)c(OC)c1	408976953	HGIHAAYSEHBJLG-DLBLZJNESA-N	501.564	3.484	0	40	KGAB	
Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)n2C)c1	409140664	HMPXQKDUOWBZSI-AWEZNQCLSA-N	512.661	3.385	0	40	KGAB	
COc1ccccc1CNC(=O)[C@@H](OC(=O)c1ccc(C)cc1)[C@H](OC(=O)c1ccc(C)cc1)C(=O)O	409376347	AANLQVZIMKIKDO-ZEQRLZLVSA-N	505.523	3.464	0	40	KGAB	
COCc1nc2ccccc2n1CC(=O)N1CCC2(CCCCNC(=O)c3ccccc3OC[C@@H](C)NC2=O)CC1	643560882	LCCGHCIWKOVEGF-JOCHJYFZSA-N	561.683	3.289	0	40	KGAB	
COCCN1CCN(C(=O)c2ccc3c(c2)Cc2cccc(c2)CN(Cc2ccccn2)CCOCCO3)CC1	643580847	WTLFPYSPJQLUKY-UHFFFAOYSA-N	544.696	3.488	0	40	KGAB	
CC1(C)COCCC[C@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)CC[C@H]2CC(=O)N(CC2CC2)C[C@@H]1O	1534604560	ZYCSCBYVONWFDG-GNKBHMEESA-N	520.736	3.354	0	40	KGAB	
COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)c1	635622	QZROVZLBHCDQON-NFYDWNOTSA-N	550.633	3.377	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)cc3)c(=O)n2[C@H]1c1cccs1	2228488	YYVZIOHLANMVOI-QMJOVRGKSA-N	536.416	3.464	0	40	KGAB	
CC1(C)Cc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c2C(N)=O)C(C)(C)N1	4177821	ALORJIASDJFNCM-UHFFFAOYSA-N	504.678	3.433	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(F)cc4s3)cc2)C[C@@H](C)O1	9603861	PVBNLLTXLKVEJU-CALCHBBNSA-N	520.652	3.442	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1	10300088	MXWYFMKKXFKXDS-UHFFFAOYSA-N	504.605	3.009	0	40	KGAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)Nc2ccc(F)cc2)CC1	12662437	PSNULGYZTFJKLW-JXFKEZNVSA-N	524.659	3.154	0	40	KGAB	biogenic
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(OC)c(OC)c3)C2=O)cc1	13126602	XEQIUYGSNLFTAQ-UHFFFAOYSA-N	505.527	3.155	0	40	KGAB	
COc1ccc(-n2c(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)nc3ccccc3c2=O)cc1OC	13129408	FNPQCEBOFJVLSH-UHFFFAOYSA-N	503.540	3.303	0	40	KGAB	
CCc1ccc(N2CN(CCN3CCOCC3)CN3C2=NC(=O)C[C@H]3C(=O)Nc2ccc(F)c(Cl)c2)cc1	22027184	CSFRBFAVFJDMIH-DEOSSOPVSA-N	543.043	3.006	0	40	KGAB	
O=C(O)CC[C@@H]1N[C@@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12	29749044	HKAUWMMVQGDEAJ-LOJBTVJUSA-N	527.552	3.206	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3c4ccccc4C(=O)N23)cc1OC	70704407	IELHDFYIBCSKNT-WIBZXERCSA-N	538.604	3.476	0	40	KGAB	biogenic
O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)Nc1cc(F)ccc1Cl	72332078	DVLGLBZOANKMJH-UHFFFAOYSA-N	512.925	3.399	0	40	KGAB	
CCCCn1c(N)c(N(CCOC)C(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)c(=O)[nH]c1=O	95567352	YRCMUKZWGINSQJ-OAQYLSRUSA-N	542.036	3.113	0	40	KGAB	
COc1ccc(Nc2nnc(S[C@@H](C)C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)s2)cc1	102278695	SVHXVUCAGUYOMC-HNNXBMFYSA-N	535.673	3.431	0	40	KGAB	
O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	103021553	XVINHLZIMVGHLT-UHFFFAOYSA-N	526.014	3.403	0	40	KGAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@](Cc1ccccc1)(C(=O)OC)N[C@H]2c1ccc(OC)cc1	106341019	YJTIKQVBSVAFNQ-YDXRHMNESA-N	528.561	3.086	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	216012710	IWRNUGKVZDVSCD-UHFFFAOYSA-N	573.693	3.463	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222580167	VRODWKFKHZXPRD-HNNXBMFYSA-N	501.983	3.328	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)C2)cc1C	222589592	PQUWPPDQOKIPLV-HXUWFJFHSA-N	529.688	3.488	0	40	KGAB	
C[C@@H](C(=O)NCc1ccco1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222735686	IEAHNQZPAPLEMZ-FQEVSTJZSA-N	509.628	3.387	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	222832152	FBUFSYQHOAFXPU-LJQANCHMSA-N	513.591	3.193	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223001020	UZIVERIIXFVJRK-GOSISDBHSA-N	524.481	3.385	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223120053	CEJHXYFQGAYQFB-NHCUHLMSSA-N	520.671	3.387	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223214937	RMBVWARPZURZFX-QFIPXVFZSA-N	520.671	3.469	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223354997	OTWNPDHNTFNHNU-HXUWFJFHSA-N	515.463	3.160	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223469835	JCHFJWQOQWEJGN-SANMLTNESA-N	571.671	3.385	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223902736	RLSPMCPEVPLMLB-CQSZACIVSA-N	530.430	3.042	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl	224384169	KHZDAUBGOZQZMU-UHFFFAOYSA-N	556.106	3.108	0	40	KGAB	
COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)ccc1OC	225290326	GQBAVXKQNIZRDM-LOSJGSFVSA-N	532.630	3.173	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225703554	WJGQRDHFUBZGLJ-IBGZPJMESA-N	553.523	3.251	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	225985637	NAHHWZBDYNWCCE-UHFFFAOYSA-N	536.075	3.111	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260826005	YCMHGPHQVBYTHU-HXUWFJFHSA-N	515.676	3.500	0	40	KGAB	
O=C(CN1C(=O)S/C(=C/c2cc(Br)c(O)c(I)c2)C1=O)N1CCCC1	408551561	NPEWARCKWBPVJY-KPKJPENVSA-N	537.173	3.418	0	40	KGAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1	408927334	ZGJCIDVCALMCSH-UHFFFAOYSA-N	563.654	3.226	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032183	LHCWNIDLVIPOOR-GOWBIRFASA-N	708.527	3.068	0	40	KGAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC(=O)O)c(Br)c3)c2=O)=N1	409037356	NJHXWIUDQPEUHG-LPRAYXGFSA-N	557.422	3.024	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	409066826	WYAYEFMYGOFKMP-UHFFFAOYSA-N	535.666	3.302	0	40	KGAB	
CCOC(=O)[C@@H](C)Oc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	409400542	SWFUKJVMMMMTOM-DZZSIBQASA-N	551.346	3.261	0	40	KGAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)CCCc3ccncc3)CCO2)ccc1Cl	585286300	NWXBYLMXSBKPFX-MUUNZHRXSA-N	529.081	3.207	0	40	KGAB	
CC(=O)N1CCC2(CCCCN(C)C(=O)[C@H](CCCCN(C)C(=O)c3cc(C(C)(C)C)n[nH]3)N(C)C(=O)COC2)CC1	643559734	HZSNJDKPRYVMKT-VWLOTQADSA-N	588.794	3.064	0	40	KGAB	
CO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)/C=C/c2cccc(C(F)(F)F)c2)CCCCOC[C@@H](O)[C@H]1O	643586366	ZPDRTRBITMBTES-MYGDPGPXSA-N	558.638	3.358	0	40	KGAB	
CO[C@@H](C)C(=O)O[C@@H](C)C(=O)Oc1cc(OC(=O)[C@H](C)OC(=O)[C@H](C)OC)c2c(=O)c(-c3ccc(OC(=O)[C@@H](C)OC(=O)[C@@H](C)OC)cc3)coc2c1	2061000321	AJWUNYOZATZYPE-HQZKGGBDSA-N	744.699	3.076	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C[C@H]4CCCO4)c3C)c(=O)n2[C@@H]1c1cccc(OC)c1OC	1016149	QCBFVGHLKIMOLI-NZMDFZPBSA-N	565.692	3.413	0	40	KGAB	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]21	2360847	HBUHTLOKKOCDCL-XQNUDUSMSA-N	521.788	3.146	0	40	KGAB	
C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)C(=O)NCc1ccc2c(c1)OCO2	6144288	XCPUBMSKWMCXMN-CQSZACIVSA-N	518.494	3.356	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccc(OC)c(OC)c1)C(=O)Cn1nnc(-c2ccc(C)o2)n1	6631717	CASMDMQOIQBSAA-NRFANRHFSA-N	524.622	3.167	0	40	KGAB	
Cn1c(=O)c2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc(-c3cccs3)nc2n(C)c1=O	9411479	CLQYXGSMKFPKJK-UHFFFAOYSA-N	521.668	3.329	0	40	KGAB	
CC(C)CC(=O)Nc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)cc1	9686029	KPGILPHVGWOKFS-UHFFFAOYSA-N	527.647	3.013	0	40	KGAB	
CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)c2)CC1	12536413	KYWTXVQRZCASBI-UHFFFAOYSA-N	527.474	3.409	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(F)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)O	79183227	MINBUKAFVRAUDG-PKTNWEFCSA-N	716.767	3.009	0	40	KGAB	biogenic
CCCCCC(=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@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@]13OC(C)=O	95610320	OUZGCGZMZBOCBH-MNLIZOKASA-N	805.918	3.431	0	40	KGAB	
CCN(C[C@@H](O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1	102415505	LTSVWCYSSHIUTR-XMMPIXPASA-N	563.673	3.360	0	40	KGAB	
CC(=O)CCC(=O)O[C@H]1C[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O[C@@H]1O[P@](=O)(O)Oc1ccc(Cl)cc1	102986425	PHTBRBKUWXIXHH-HKARXFIJSA-N	611.932	3.090	0	40	KGAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1ccc(OC)c(S(=O)(=O)Nc2ccccc2Cl)c1	102994120	OWOMMVPCTBWENB-UHFFFAOYSA-N	525.992	3.058	0	40	KGAB	
O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	103013623	WPWNQAUJAKQVSC-UHFFFAOYSA-N	562.497	3.441	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105497198	BHCIRAXBQWQOQC-VMOHIOPYSA-N	559.438	3.284	0	40	KGAB	
COc1ccccc1CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222708325	OMKFPMFBHAWHES-JOCHJYFZSA-N	523.655	3.191	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222770798	QZIXEPRLDTVIDN-CYBMUJFWSA-N	506.839	3.431	0	40	KGAB	
C[C@H](C(=O)NCc1ccccn1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222784395	CAXDTDNBLJVXRR-HXUWFJFHSA-N	529.062	3.230	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	222831917	HWBQZRMMJXUYQO-FQEVSTJZSA-N	555.653	3.071	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223034597	HCUWBNMXGFLLEQ-FQEVSTJZSA-N	506.644	3.081	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223207605	ZQUHTINSCBZWQL-AREMUKBSSA-N	565.692	3.308	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223343832	QQOXXCNDEGMBBT-FQEVSTJZSA-N	516.447	3.321	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223949666	GIOKUUKSAJSGJQ-INIZCTEOSA-N	528.444	3.298	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224391287	KEVKWODALDABGK-DEOSSOPVSA-N	518.655	3.305	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224574289	GCDZIQGQCFPWPW-QFIPXVFZSA-N	503.665	3.349	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3cccc(CN4CCOCC4)c3)Oc3ccccc32)cc1	224724616	HEVXQFRUVZBPRU-MHZLTWQESA-N	521.639	3.100	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1OC	224951258	JGIGUSVJDRKQJH-LJQANCHMSA-N	555.653	3.478	0	40	KGAB	
COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)cc1	225208734	KGGLMCHXMRNKSA-BJKOFHAPSA-N	502.604	3.165	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	225391791	IOUJNXHCCOSRQX-NHCUHLMSSA-N	503.665	3.410	0	40	KGAB	
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@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C	252516533	TYLVGQKNNUHXIP-FQSGBHMRSA-N	811.881	3.165	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc(C(=O)OC)c1	408612536	SDNUMOXMJALDTM-UHFFFAOYSA-N	506.552	3.361	0	40	KGAB	
COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)cc1	408651237	CTIYMBMJVKSTQW-INIZCTEOSA-N	503.349	3.387	0	40	KGAB	
CC(C)(C)c1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1	408658825	RMQXVZJYZPKARE-MRXNPFEDSA-N	516.392	3.422	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409033022	KSKQMVUFBDJQBB-QBZNZOLOSA-N	562.644	3.414	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035763	QPMYDSABDUPBFT-GVEDRGFISA-N	703.166	3.353	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409042390	KOCVRCLWXKTSGQ-OBVMJLIASA-N	662.502	3.353	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409114423	HHMMIZYPAMXHTK-IECPXTFPSA-N	579.634	3.444	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC	409159171	ZFYVASUYCYFSBT-MFISQUFLSA-N	584.698	3.384	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)ccc1OC(C)=O	409205601	RGKKLYRZMXKKKE-XQNSMLJCSA-N	509.584	3.396	0	40	KGAB	
CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1I	409209445	BPLBPSUPILWOSR-MHWRWJLKSA-N	509.275	3.360	0	40	KGAB	
COC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(OC(=O)CNC(=O)OC(C)(C)C)cc1)NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C	4015558	IEUAHCFIAIJRCW-GPXOXTDOSA-N	650.770	3.007	0	40	KGAB	
COc1cc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2cc1OC	6409435	KITSDSGPJWIZKJ-QGZVFWFLSA-N	530.628	3.228	0	40	KGAB	
Cc1ccc(Cl)cc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	8440412	JCWIKOXCSQKIAE-QHCPKHFHSA-N	534.059	3.351	0	40	KGAB	
CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1	12486330	PBSHHZKRFKFHNO-OZXSUGGESA-N	503.555	3.282	0	40	KGAB	
COc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1Cl	13678212	VDJFOWLGPCAFGE-UHFFFAOYSA-N	510.012	3.006	0	40	KGAB	
Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1C	19826586	XQEZJRABILWPSA-HFZDXXHNSA-N	517.609	3.361	0	40	KGAB	
CCN(Cc1ccccc1)[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)c1nnnn1C[C@@H]1CCCO1	20080608	XXCNFUPWQWRXFG-NBGIEHNGSA-N	504.591	3.322	0	40	KGAB	
CC[C@@H](c1nnnn1Cc1ccccc1)N(CCN1CCOCC1)Cc1cc2ccc(C)c(C)c2[nH]c1=O	20109411	MMMHKXLVBNWJDN-SANMLTNESA-N	515.662	3.465	0	40	KGAB	
COc1ccc(CN2CCN([C@H](c3cc4ccc(OC)cc4[nH]c3=O)c3nnnn3Cc3ccccc3)CC2)cc1	22867621	WBILBNQCZMBBGV-GDLZYMKVSA-N	551.651	3.487	0	40	KGAB	
COc1ccc(CCNC(=O)CS(=O)(=O)c2cn(CC(=O)N(C(C)C)C(C)C)c3ccccc23)cc1OC	38139071	LKNRQMUTAQUTPS-UHFFFAOYSA-N	543.686	3.437	0	40	KGAB	
CC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCC(C)C)c(=O)c3ccccc32)cc1	45896456	NSOUAMBUZPWCQT-UHFFFAOYSA-N	506.603	3.337	0	40	KGAB	
COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1S(=O)(=O)N1CCCCC1	60028638	AKKYISXGVHFNJH-HSZRJFAPSA-N	563.742	3.483	0	40	KGAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)cc(C(=O)OC)c1	100563566	TYALYZQPGHFOHG-HDICACEKSA-N	534.974	3.394	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc2cc(NC(C)=O)ccc21	100876917	MYIUDGMQDFPYHL-NPZTXGTLSA-N	544.655	3.138	0	40	KGAB	
C[C@@H]1O[C@@H](O[C@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@H](c6ccc(=O)oc6)CC[C@@]45O)[C@@]3(C)CC2)[C@@H](O)[C@@H](O)[C@H]1O	118917544	MYEJFUXQJGHEQK-UPSMVKPZSA-N	530.658	3.014	0	40	KGAB	
COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl	223109270	DHDNOSGDXOXEPY-SFHVURJKSA-N	524.083	3.489	0	40	KGAB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)c1ccc(S(C)(=O)=O)cc1	223866759	JXBLUSDYPVWJGV-INIZCTEOSA-N	543.505	3.272	0	40	KGAB	
Cc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	224684323	NWUCJUKEIMHSMW-SFHVURJKSA-N	524.481	3.465	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224763420	GDYLKRBXWJVLFE-QHCPKHFHSA-N	549.665	3.333	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC	224828999	LFKQNZAEFVATGT-IBGZPJMESA-N	549.665	3.475	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224933874	DMSGNZBFJJXLGR-XMMPIXPASA-N	503.665	3.204	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225532099	ICSNKNKRYUQQNI-RUZDIDTESA-N	553.681	3.164	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1OC	225664409	OEGOWZQEWHRLHF-UHFFFAOYSA-N	502.564	3.359	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	260751055	PLEFONVENMIXGX-GOSISDBHSA-N	510.056	3.365	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260949254	JOKDXMIXCXRYLU-SFTDATJTSA-N	520.671	3.387	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1	408693912	BEVZLDHRJNXTKW-UHFFFAOYSA-N	526.080	3.305	0	40	KGAB	
CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OC)c(Br)c2)C1=O	409042610	NSEGAZANVBKDAU-WUXMJOGZSA-N	537.182	3.363	0	40	KGAB	
Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CN(C(=O)CCc3nnc(C(C)C)o3)CCO2)ccc1Cl	585284852	JTLSFSGQWHJWMM-SANMLTNESA-N	535.041	3.013	0	40	KGAB	
Cc1noc([C@@H]2CCCN(C(=O)CN3CCC4(CCCCc5ccccc5OCCCNC4=O)CC3)C2)n1	643554561	DYRIVTYVVPEMIQ-XMMPIXPASA-N	523.678	3.478	0	40	KGAB	
Cc1nc2ccccc2c(=O)n1CCC(=O)N1CCCN(C(=O)CC(C)C)c2ccccc2CNCC1	643557135	ITZUZAMBVSQFEQ-UHFFFAOYSA-N	503.647	3.496	0	40	KGAB	
CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOCc2ccccc2Cl)CCC(=O)N[C@H](Cc2ccccc2)C1=O	643580609	PQYSNEPSIRNSLG-WUFINQPMSA-N	621.134	3.130	0	40	KGAB	
COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc2ccccc12	12467476	SKXBDDMHQZYFQF-NRFANRHFSA-N	507.572	3.030	0	40	KGAB	
Cc1c(CN2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)n1C	20293724	CXYBONSAUNPYCT-UHFFFAOYSA-N	506.518	3.077	0	40	KGAB	
CCCCNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)NCCCOC)N2C1=O	20642757	WFOJFDRRBPOPCG-PMACEKPBSA-N	501.653	3.006	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)cc1	32859563	XOAVYJXIHDTMSG-AREMUKBSSA-N	508.600	3.276	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl	60018520	OVEVZLKTQSJCIL-UHFFFAOYSA-N	536.031	3.414	0	40	KGAB	
CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccc(Br)cc2s1	60209316	ADEHTDRZVHJALR-UHFFFAOYSA-N	553.504	3.288	0	40	KGAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC(C)(C)NC3(C)C)cc1	97963590	QZAODXKBQPDTKF-UHFFFAOYSA-N	567.730	3.230	0	40	KGAB	
COc1ccc(/C=C2\N=C(SCC(=O)N[C@H]3CCS(=O)(=O)C3)N(c3ccc(OC(F)F)cc3)C2=O)cc1	97979137	VFEWDVZQWLBOKK-DEFALTHMSA-N	551.593	3.077	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccc(OC)c(OC)c2)C(=O)Cn2nnc3ccccc32)cc1	100293216	SXZWDHFUERATRB-VVFBEHOQSA-N	615.687	3.343	0	40	KGAB	
CC(C)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(N(C)C)cc5)[C@H]34)[C@@H]2C1=O	101175122	LDAMWTAAPYPHJT-VWIAZMDYSA-N	541.695	3.475	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(=O)[nH]c4ccccc34)ccc2N2CCOCC2)cc1	103011929	QGUPOWVJSYNRBW-UHFFFAOYSA-N	534.594	3.426	0	40	KGAB	
COc1ccc(Oc2coc3cc(O[C@@H]4O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)ccc3c2=O)cc1	103692533	MRKBUKQVEVNIGL-ATVLPVODSA-N	614.556	3.056	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSC(=S)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc2)n1	113481177	YYDZGBKPWXZFAK-RBUKOAKNSA-N	584.749	3.132	0	40	KGAB	
Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)c1	138651433	GRACWAWDEHALLA-CQSZACIVSA-N	508.756	3.086	0	40	KGAB	
CC(Cn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C)Cn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	157199347	LDLNBBVFDHIHJR-UHFFFAOYSA-N	732.890	3.415	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC)S(C)(=O)=O	222747030	GWEHVMXXTAOPPH-HNNXBMFYSA-N	500.448	3.485	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCCCOC(C)C)cc1	222872565	FOFNCECKODYPSP-NRFANRHFSA-N	535.682	3.405	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223078323	BVMAMDKEJANSLH-FQEVSTJZSA-N	517.648	3.213	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223079914	QPSYNJLOJREBIU-IBGZPJMESA-N	547.674	3.302	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223270104	CIJOHDPFKXYNAV-FQEVSTJZSA-N	533.453	3.299	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224580407	PCWPLGUTKAOCMK-HSZRJFAPSA-N	519.639	3.467	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCCC2)c1	224949281	WOOLIESGEMFBBC-FQEVSTJZSA-N	548.681	3.313	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225541894	AOVUEZXARIAHER-SIKLNZKXSA-N	517.648	3.212	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1	408549650	WHAZHZOJEILUDV-RQZCQDPDSA-N	550.337	3.070	0	40	KGAB	
COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(C)c2C)cc2cc(Br)ccc21	408582531	WXSLRPPPVXHGPD-UHFFFAOYSA-N	501.381	3.496	0	40	KGAB	
CCOC(=O)C(Sc1nc2ccc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2s1)C(=O)OCC	408750530	OKQYDJKCKSVKOP-NQERCMRGSA-N	504.586	3.345	0	40	KGAB	
COC(=O)c1c(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)sc2c1CCCC2	409116612	KWERNXNJBOJTSH-JOCHJYFZSA-N	603.744	3.116	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1	409154464	OOSGOBXXDUWSIL-RGDUZTMSSA-N	584.698	3.384	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c2=O)=N1	409155713	MFHFVNVSYKEJOP-CYGYJLBOSA-N	649.766	3.223	0	40	KGAB	
Cc1nc(S(=O)(=O)N2CCC(N3CCC(Oc4ncc(C(F)(F)F)cc4Cl)CC3)CC2)cn1C	618257315	VDQXTYUDUVBOMU-UHFFFAOYSA-N	521.993	3.492	0	40	KGAB	
CC1=CCCC2(CCN(C(=O)c3cc4ncc(CCO)cn4n3)CC2)CNC(=O)c2ccccc2OCC1	2037880182	NDEFDRZTAQCPSI-UHFFFAOYSA-N	517.630	3.426	0	40	KGAB	
COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@@H]1c1ccc(OC)c(OC)c1	2145699	FPRTZSGXKGQZBD-DEOSSOPVSA-N	536.581	3.301	0	40	KGAB	biogenic
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4cccc(OC(C)=O)c4)c(=O)n32)ccc1OC(C)=O	2671891	LMJAFZZFRYVQSH-QHZSLAKNSA-N	578.643	3.294	0	40	KGAB	
CN(c1ccc(OCC(=O)OCC(=O)NCc2ccco2)cc1)S(=O)(=O)c1ccc2ccccc2c1	3240449	TVDUFWMNGGDEMT-UHFFFAOYSA-N	508.552	3.496	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(Cl)cc2)cc1	6973714	MJVVTMLIMWZLSZ-GHTZIAJQSA-N	544.033	3.170	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	8399852	UKMVSYFIXMEVOT-XMYFTLFESA-N	584.698	3.289	0	40	KGAB	
COc1ccc([C@@H](C(=O)NCCC(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c(OC)c1	13030490	HRQIBDLBAAVNSN-IDISGSTGSA-N	523.634	3.360	0	40	KGAB	
CCCC(=O)N[C@@](Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)(C(=O)OCC)C(F)(F)F	16636964	QTMNUZQFEQGWIG-FQEVSTJZSA-N	517.530	3.044	0	40	KGAB	
O=C([C@H]1COc2ccccc2O1)N1CCN([C@@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)CC1	22837755	SPDVKWCZFOOTDR-ZEQKJWHPSA-N	513.550	3.095	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)c(C)c1	59837874	DLFTYFYYZUSMQG-UHFFFAOYSA-N	557.738	3.412	0	40	KGAB	
Cn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O	97987836	QCVANIXGWVGRGM-UHFFFAOYSA-N	531.419	3.250	0	40	KGAB	
CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(NC(C)=O)ccc3n2CCOC)cc1	100873118	OCEOFTBNGNJKQG-LCUIJRPUSA-N	518.661	3.469	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	111495480	IAIQJMGXMVIZAU-FCKOQQNDSA-N	508.596	3.301	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222572953	FPWWYNBAXWQXMJ-OAQYLSRUSA-N	540.082	3.455	0	40	KGAB	
O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)c1	223159549	KFSMKPFAPRFPBG-PKTZIBPZSA-N	522.583	3.043	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	224319692	DXMBAMOROFESOG-UHFFFAOYSA-N	588.123	3.001	0	40	KGAB	
O=C(CSCc1ccc(Cl)cc1Cl)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224491001	RLTZGYDKOWMQRR-UHFFFAOYSA-N	519.472	3.443	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	224570199	CCPIDBQFHKJZTR-OAQYLSRUSA-N	510.056	3.367	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224890226	OUPDQNKTJQRWMD-QHCPKHFHSA-N	507.628	3.180	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224966552	MBRYESCAPJXLRJ-QHCPKHFHSA-N	520.671	3.061	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225504970	JMUSHZKDVJSFQS-SFHVURJKSA-N	571.481	3.308	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225673357	BITVASBVNMMTOZ-QGZVFWFLSA-N	506.024	3.064	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(Br)c3)c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1	254749956	YNMTXMWABYWKDJ-NRFANRHFSA-N	541.423	3.347	0	40	KGAB	
CC1(C)CC[C@@]2(C(=O)O)[C@@H](C1)C1=CC[C@@H]3[C@]4(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O	256404582	APTNOIWSCDBIAS-UIRAJJQVSA-N	520.707	3.120	0	40	KGAB	biogenic
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@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C	257132618	ZDZOTLJHXYCWBA-VTYXITQGSA-N	807.890	3.260	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCCO2	260773344	ISXHEINHNYQQSF-GOSISDBHSA-N	535.638	3.085	0	40	KGAB	
CCCN1C(=O)/C(=C/c2cc(I)cc(I)c2OC)NC1=S	409083749	OOMALROZLCTKOJ-WDZFZDKYSA-N	528.153	3.372	0	40	KGAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O	409247900	DSYIJBNBXNEYCR-KGENOOAVSA-N	530.537	3.253	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)c(OC)c1	409408251	JTNZFCUSJUMXJQ-KRWDZBQOSA-N	533.628	3.298	0	40	KGAB	
COc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(CC(=O)Nc3cnn(C)c3)CC2)c1	643554979	VJTCAIOBIOFHSH-UHFFFAOYSA-N	504.635	3.128	0	40	KGAB	
Cn1c([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)nc2ccccc21	1341899	CAIGVUXFVAQQOB-MMTVBGGISA-N	567.606	3.116	0	40	KGAB	
COCCNC(=O)C[C@@H]1c2nc(NC(=O)c3ccc(F)cc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222416	FZDAAIDSXLCMFT-BTMGPYGNSA-N	519.639	3.103	0	40	KGAB	biogenic,in-vitro
Nc1c(N)c(I)c(I)c(I)c1I	4558593	SPLFBNDSDHZONT-UHFFFAOYSA-N	611.728	3.269	0	40	KGAB	
COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)ccc3c2=O)cc1	4766459	GBLCTGRQYYTPDA-UHFFFAOYSA-N	504.974	3.363	0	40	KGAB	
COc1cc([C@@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	6074784	LONHHMAXCGJZHN-DFBJGRDBSA-N	539.633	3.121	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(I)c3)c(=O)n2[C@H]1c1ccccc1	6545074	OKDYSKAZGJQDQV-FNGUVFISSA-N	560.413	3.412	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	8424441	KZQSXKSRHHAOOU-IOKRJLGCSA-N	559.438	3.284	0	40	KGAB	
COc1cc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)ccc1O	12479820	MEZXAMDDRZFGOP-JOCHJYFZSA-N	525.631	3.397	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2)S(C)(=O)=O)CC1	22253615	BCARNZLJIMJQFH-UHFFFAOYSA-N	504.605	3.085	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccccc1)N1CCN(Cc2ccccc2)CC1)OCO3	22873022	YPVBFHFIFMMWRH-MUUNZHRXSA-N	535.608	3.199	0	40	KGAB	
Cc1ccccc1NC(=O)Cn1nc2n(CCC(C)C)c(=O)c3ccc(C(=O)NCC(C)C)cc3n2c1=O	45943466	LCWPGGZGYXJIDW-UHFFFAOYSA-N	518.618	3.190	0	40	KGAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)cc2)c1	59851821	CMCHTLYRKYCHHK-UHFFFAOYSA-N	531.656	3.050	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	60018613	XLIBZVJPLRADIK-HSZRJFAPSA-N	563.742	3.483	0	40	KGAB	
C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)C2=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12	67913929	DUJMJQPOBYAAIO-TYXYNNGTSA-N	515.603	3.251	0	40	KGAB	biogenic,in-vitro
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)o2)cc1	100277591	XFKYPMLQDIBFBK-FUFSCUOVSA-N	604.664	3.333	0	40	KGAB	
CC[C@H](c1nnnn1CCc1ccccc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	100390321	UXIAOFDWZSTKIZ-AREMUKBSSA-N	559.671	3.162	0	40	KGAB	
CCOc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)Nc2nccs2)cc1	100840313	WBZOGUJBBHAZKA-UHFFFAOYSA-N	601.736	3.034	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	102976819	ZWQZXFZIJFOGET-UHFFFAOYSA-N	551.650	3.470	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)cc2)c(OC)c1	140074064	MKJYRTYTFOJCNR-HSZRJFAPSA-N	582.056	3.324	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222397092	SNSHMACWSOKTPX-QHCPKHFHSA-N	506.644	3.079	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222805587	NRVHWJLNJYRQHS-INIZCTEOSA-N	524.039	3.167	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223108257	ZGHRALHTXPSZNZ-VWLOTQADSA-N	523.655	3.237	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223215482	VLNBTLHECVXAQP-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](CC)C(=O)NC)S(C)(=O)=O	223454715	LNGACLARIJSUMH-QFIPXVFZSA-N	519.664	3.194	0	40	KGAB	
CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	223590739	DEHKIIQNGHDOGE-HSZRJFAPSA-N	523.677	3.443	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	224531500	XHHXASOVMOOVOQ-NRFANRHFSA-N	510.056	3.367	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	224549750	HRENPGGJXWCJRB-QHCPKHFHSA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224772122	SZQCOYYRBSCZRV-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224832285	ZHSQAPGYTJDPFE-QGZVFWFLSA-N	508.040	3.252	0	40	KGAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225277403	VOPAJFIJMUAFRB-VWLOTQADSA-N	533.650	3.388	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	225415657	PLKPEUBXIISZSK-LJQANCHMSA-N	543.617	3.202	0	40	KGAB	
O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NCc1ccccc1OC(F)(F)F	252492909	MXHBVJDOZFZHKB-UHFFFAOYSA-N	540.542	3.268	0	40	KGAB	
O=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)Cc2cc(F)cc(F)c2)C1)N1CCOCC1	257314529	UXKBXYBOTMXDCD-RUZDIDTESA-N	508.587	3.205	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O	260705117	INQCVHOPHLIIND-OAQYLSRUSA-N	507.628	3.322	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260817954	WUPYAFKHFQXZAA-HXUWFJFHSA-N	503.665	3.410	0	40	KGAB	
O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCCN1CCOCC1	408621555	OPYAAKCBSIAMKN-UHFFFAOYSA-N	500.448	3.023	0	40	KGAB	
CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1C(=O)N1CCOCC1	408714816	PIPKOZRGVDPTKI-UHFFFAOYSA-N	553.728	3.246	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@H]1c1ccccc1OC	409100102	PVHWELGUNVUJGI-DOIQENQNSA-N	577.444	3.310	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409171127	YFTMXDDOMMGOTG-HOQWGYMXSA-N	699.782	3.199	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(F)cc3)C2)cc1OCCCn1cc(C)cn1	585279041	CCISCMOSEIOXJZ-LJAQVGFWSA-N	540.636	3.283	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCCN3CCCCCC3=O)c(OC)c2)C[C@](O)(COc2ccc(C)cc2)C1	585280003	IOYWOAJNMSWHLG-MGBGTMOVSA-N	597.753	3.276	0	40	KGAB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)NCC(=O)Nc2ccc(F)cc2)CC1	9130189	JPJJTIOFONYSLI-QHCPKHFHSA-N	526.609	3.255	0	40	KGAB	
COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]2)cc1	9319304	FQALWWOAQRNQRJ-UHFFFAOYSA-N	510.391	3.105	0	40	KGAB	
CCCN(CCC)C(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccco3)cc21	9692695	GVXRGTGAUBZQKL-UHFFFAOYSA-N	502.571	3.324	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccccc1OCc1ccccc1	12564014	YBRNZIRQAZXZSW-UHFFFAOYSA-N	524.595	3.390	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@@H]1c1cccs1	16740749	KOYURULIVXRPRC-GTENMVSRSA-N	506.552	3.470	0	40	KGAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	66113145	HATHBYWHGSOPIJ-WOJBJXKFSA-N	547.674	3.371	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(I)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	100065731	KJXNUXFPWALMME-BJJGPXNVSA-N	604.422	3.140	0	40	KGAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=Cc4ccccc4N2[C@H]3C(=O)n2nnc3ccccc32)cc1	100852474	HBMOWCNXOACRIR-ASDGIDEWSA-N	519.517	3.087	0	40	KGAB	
O=c1cc(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)nc2sc(-c3ccccc3F)nn12	102350197	FHPJYJQHRSASTD-UHFFFAOYSA-N	539.658	3.342	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)Nc2nc3ccccc3n2S(=O)(=O)c2cc(OC)ccc2OC)c1	102583359	ABWCPLLLCPJDIA-UHFFFAOYSA-N	533.584	3.109	0	40	KGAB	
Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1c2ccc(Br)cc2C[C@H]1C	222793145	KFCOZCWOPMENFD-MRXNPFEDSA-N	509.422	3.135	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222922733	BVSLLZUQQZYRFW-QFIPXVFZSA-N	585.508	3.432	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223435428	VLRXAMQUTXRYLE-JOCHJYFZSA-N	549.665	3.475	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1	224071336	WFLZLHFEQNBBQW-SFHVURJKSA-N	522.067	3.445	0	40	KGAB	
CCOc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1	224211830	XOXMPJWGRPLBRQ-UHFFFAOYSA-N	607.776	3.448	0	40	KGAB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224411078	ODWATFXQRWFWPQ-QHCPKHFHSA-N	588.148	3.263	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224529791	HCPOFNDZNOKTAB-NRFANRHFSA-N	540.480	3.167	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	224772350	GSYCFYPJONDJDL-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225481102	JZBIRJXNPQUUCK-AWEZNQCLSA-N	546.871	3.040	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225541984	NXTPAIGHXMBPOH-KRWDZBQOSA-N	526.055	3.065	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	225555515	PCZPLHDVXGMGRG-SANMLTNESA-N	507.656	3.456	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260839576	ARSSTWVZXMFIFT-MRXNPFEDSA-N	514.019	3.196	0	40	KGAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	409013558	KUGSYDMPFDYWRL-OCEWKHMESA-N	582.675	3.238	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(C)cc2)cc1OC	409026313	LQRFVCHSTHGVRZ-UHFFFAOYSA-N	567.664	3.281	0	40	KGAB	
COCCN1C(=O)S/C(=C/c2cc(I)cc(I)c2O)C1=O	409143060	YVKMAZKPWTWAHW-BJMVGYQFSA-N	531.109	3.284	0	40	KGAB	
COc1ccc(CCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	409178004	FUGCHPFHEOHYOC-UHFFFAOYSA-N	514.600	3.275	0	40	KGAB	
CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)ccc1OC	409196420	UVCIDHMLLAAYDW-HAHDFKILSA-N	555.609	3.149	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCCn3ccnc3C)c(OC)c2)C[C@@](O)(COc2ccc(C)cc2)C1	585270472	CZYJBCNNYCECIP-HKBQPEDESA-N	566.699	3.078	0	40	KGAB	
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)CNCCc2ccccc2)c1	643585252	UBTAEMVGYSNONG-HYKYCYJKSA-N	627.823	3.065	0	40	KGAB	
O=C(Nc1ccc(Cl)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	835607	PEUQZEIRRAJTGF-JOCHJYFZSA-N	520.032	3.043	0	40	KGAB	
O=C(Cn1cnc2ccccc2c1=O)OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl	3583504	CHAAGADWPHXWDN-UHFFFAOYSA-N	522.970	3.249	0	40	KGAB	
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	5956988	XAFZYZVDMDRGIM-DQEYMECFSA-N	518.566	3.173	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCN(c4cc(Cl)ccc4C)CC3)cc2c1	6133921	KIYITEDTFUECGB-VWLOTQADSA-N	538.052	3.433	0	40	KGAB	
CC(C)(C(=O)Nc1ccc(N2CCOCC2)cc1)N(C(=O)CN1C[C@@H](c2ccccc2)NC1=S)C1CC1	8695881	KJCAXAGGGYCHNM-DEOSSOPVSA-N	521.687	3.163	0	40	KGAB	
Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12	11867039	IBWNNXVKFROASK-RCRUUEGKSA-N	518.610	3.341	0	40	KGAB	biogenic
COc1ccc(CCNC(=O)Cn2nnc(-c3ccc(OCc4ccccc4)c(OC)c3)n2)cc1OC	12466974	XJLYUCUOZXFQHK-UHFFFAOYSA-N	503.559	3.304	0	40	KGAB	
COc1ccc([C@H](C(=O)NCCC(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1OC	13030552	DHFAOLWPYZCJHN-JIPXPUAJSA-N	523.634	3.360	0	40	KGAB	
COc1cccc(-n2c(-c3cccc(S(=O)(=O)N(C)C)c3)nn(CN3C[C@H](C)O[C@H](C)C3)c2=S)c1	13526891	KSMPBUDZNGGQRX-HDICACEKSA-N	517.677	3.396	0	40	KGAB	
CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(=O)(=O)c1ccccc1	16693493	DHLITAJFMPFRRZ-UHFFFAOYSA-N	523.611	3.392	0	40	KGAB	
Cc1cc(C)c2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1	19940990	YSKPVQKDEFNXJA-WNCULLNHSA-N	513.646	3.218	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)S(C)(=O)=O)cc1	59884657	HSRXQKZLABZCFR-UHFFFAOYSA-N	533.628	3.299	0	40	KGAB	
Cc1c2c(cc(=O)n1N1CCOCC1)[C@@H](C(=O)Nc1ccc(Cl)cc1)NN(c1nc3ccccc3s1)C2=O	100431028	DEIGIVRLAATLJT-QHCPKHFHSA-N	551.028	3.233	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	100561220	JGUHZBJRSZMGOQ-ZSJKCPIUSA-N	566.632	3.140	0	40	KGAB	
Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1S(=O)(=O)N1CCOCC1	103049657	RXLGTPQAMZCSOD-UHFFFAOYSA-N	541.651	3.020	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222893123	ZJYAUQPMSGPPFQ-JOCHJYFZSA-N	553.681	3.413	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222944994	IOUICPBGISPWEK-XMMPIXPASA-N	599.706	3.470	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1	224098306	JXUAHQMEPXMKCX-QFIPXVFZSA-N	502.681	3.106	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	224307074	UPSBYMKEKHYHEK-UHFFFAOYSA-N	556.106	3.108	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224659291	PSFXTKYAZVIKIJ-SFHVURJKSA-N	550.077	3.353	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260772118	GRXWGVBECOJNMW-HXUWFJFHSA-N	529.659	3.356	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260779580	ZNACDRRGNBBPTP-QGZVFWFLSA-N	526.055	3.065	0	40	KGAB	
COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2C)CC1=O	408661490	VZNZNIZIMRYRSK-ZDUSSCGKSA-N	568.808	3.103	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1	408694933	KKOAETMSFHELOF-AWEZNQCLSA-N	512.660	3.045	0	40	KGAB	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1	408700525	HLZATYKWGMSQTD-HSZRJFAPSA-N	543.686	3.292	0	40	KGAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2	408835194	NASCGVUSDGLXQV-OBVMJLIASA-N	541.025	3.394	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(I)c1OC(C)C	409132729	RBCFREPKEADZCD-GZTJUZNOSA-N	560.410	3.372	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@H]1c1ccccc1	409166998	HHXOKIKRXCIPAH-DBLMTGOPSA-N	554.672	3.375	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)N1CCOCC1	409207348	SJZOLOIEKHRWRT-UCQKPKSFSA-N	539.610	3.225	0	40	KGAB	
CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3cccc(OC)c3)CC2)cc1	922833	KAXITLOVCGHPAF-UHFFFAOYSA-N	529.684	3.417	0	40	KGAB	
Cn1c([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)nc2ccccc21	1341896	CAIGVUXFVAQQOB-PIIWDFAUSA-N	567.606	3.116	0	40	KGAB	
Cc1c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)c(=O)n(-c2ccccc2)n1C	3515399	ZCOVSLHXRRTLCE-UHFFFAOYSA-N	560.632	3.421	0	40	KGAB	
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccc(COc2ccccc2)cc1)NC(=O)OC(C)(C)C	4017012	BJXHWOOXSANWRF-PFBJBMPXSA-N	626.751	3.156	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2)cc1	7058873	TXKOQUWCIIQHDX-QFIPXVFZSA-N	523.615	3.288	0	40	KGAB	
Cn1c([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)nc2ccccc21	8687038	BLNWFRBFKUWBKD-IADCTJSHSA-N	551.651	3.426	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O	13064132	FBTXZZJUIHTEHK-XMMPIXPASA-N	504.591	3.282	0	40	KGAB	
Cc1cccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c12	19826398	GYDQNLQTYGCGQM-RCZVLFRGSA-N	503.582	3.053	0	40	KGAB	
CCOC(=O)c1c(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CC[C@@H](C)C2	35529772	BOEMOXCLQWFBLN-HZPDHXFCSA-N	525.718	3.445	0	40	KGAB	
COc1cc([C@@H]2CN3C(=O)CN(CCN4CCOCC4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C	70692267	QPICWSILHSKEHS-FWUCURJTSA-N	546.668	3.327	0	40	KGAB	biogenic
Cc1ccc2c(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	70700963	PWDIAPLOLMCRTB-IVFXFBKOSA-N	534.572	3.415	0	40	KGAB	biogenic
Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	97979234	NLWCYWZPTDUPSG-CSKARUKUSA-N	577.034	3.498	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4)[C@@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC(C)(C)C)cc1	100431268	VYFQTOUUTWNJNX-LCCIFMGJSA-N	517.626	3.332	0	40	KGAB	
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)Nc3ccc(Cl)cc3)C(=O)[C@@H]21	101175806	DKFGAYHDYXEGOX-RZRDZNJRSA-N	504.033	3.348	0	40	KGAB	
COc1ccc(S(=O)(=O)NCCC(=O)Nc2ccccc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1	102415866	MQSKOVKOTDBRIE-UHFFFAOYSA-N	538.047	3.481	0	40	KGAB	
O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1	103136364	CUJAYPRFBZMKHW-UHFFFAOYSA-N	528.030	3.324	0	40	KGAB	
Cc1ccc(NC(=O)[C@@H](C)N2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1S(=O)(=O)N1CCOCC1	103139402	OFBHUROJEQVHSM-WHLCRQNOSA-N	556.685	3.108	0	40	KGAB	
CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC)cc3)CC2=O)cc1	138895578	VVODOMWCEAJWLW-FQEVSTJZSA-N	510.543	3.355	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223038070	ZPKNHHJTKKNBCB-FQEVSTJZSA-N	503.665	3.410	0	40	KGAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)s1)c1ccccc1Cl	223138931	UWKYRAWKQJAFPM-UHFFFAOYSA-N	528.037	3.029	0	40	KGAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224135036	QAYMENPGGDESAT-VWLOTQADSA-N	533.650	3.306	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224234974	ICCPRIGCXMVAQR-QHCPKHFHSA-N	511.644	3.396	0	40	KGAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224608436	DDFNVMMVHUOAQC-NRFANRHFSA-N	513.582	3.457	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225023732	ZKHASOLELLHFCW-QGZVFWFLSA-N	587.480	3.009	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225144210	TXFGLNGRSAHCEF-QFIPXVFZSA-N	519.664	3.112	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225650809	LKGUMLCKKLZPAG-PGRDOPGGSA-N	537.654	3.331	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)cc1OC	408591536	JMOSPKKXUZVJBD-UHFFFAOYSA-N	541.592	3.472	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1C(=O)N1CCOCC1	408693519	YJMNBVMZBUWDIV-UHFFFAOYSA-N	566.057	3.423	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C3/C(=O)Nc4ccc(C)cc43)c2=O)=N1	409113289	HIEUCDHXUFYWIO-ZZIWUOEGSA-N	547.633	3.226	0	40	KGAB	
COc1c(O)cc([C@@H]2Oc3c(c(O)cc(O)c3[C@@H]3c4c(O)cc(O)cc4O[C@@H](c4ccc(O)cc4)[C@H]3O)C[C@@H]2O)cc1O	584566996	JPFCOVZKLAXXOE-WQJHFXEDSA-N	592.553	3.298	0	40	KGAB	
O=C(NCCN1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1	643561513	QAJNZFJBKZERKL-NDEPHWFRSA-N	596.794	3.350	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NC2CCCC2)NC(=O)c2ccccc2OCCCCCCN(C)C1=O	1615154839	GJDWFKMTXOVPIF-ZEQRLZLVSA-N	528.694	3.176	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)C2(CC=CC[C@@H]3COCC[C@@H]3NC1=O)CCN(CC(=O)Nc1ccc(F)cc1)CC2	2037879196	FAGFTJZIVFTTLU-ZODMCCGTSA-N	528.669	3.249	0	40	KGAB	
O=C(CN1CCO[C@]2(CC=CCc3ccccc3OCCNC2=O)C1)N1CCC(Cc2ccccc2)CC1	2037885077	WMUHUMHAKYPNNC-WJOKGBTCSA-N	517.670	3.236	0	40	KGAB	
COC(=O)C(=O)[C@@H](C(=O)C(=O)Nc1ccc(Cl)cc1C)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O	1629296	AEXYXPIXQIGZTO-OAQYLSRUSA-N	545.935	3.149	0	40	KGAB	
COc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(OC)c2)cc1	6134247	MJKJPHFRUCLCAT-JOCHJYFZSA-N	525.631	3.392	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6445328	VNTFUDWMLJNOSX-ZJSXRUAMSA-N	535.605	3.001	0	40	KGAB	
CC[C@H](C(=O)NCCC(C)C)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6821152	VXSSPPMSAFPZFD-JOCHJYFZSA-N	508.623	3.327	0	40	KGAB	
CC[C@H](C(=O)NCCC(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cccc(O)c1	6821176	RFZLLQUSOHGXPL-OAQYLSRUSA-N	510.595	3.037	0	40	KGAB	
COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2ccccc2)cc1	11852279	NTTMYBHWTOYPTJ-UHFFFAOYSA-N	580.692	3.187	0	40	KGAB	
COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2ccc(NC(C)=O)cc2)n(C)n1	12601989	ZGHFPHZXNMLHDN-LEEZEASISA-N	523.659	3.210	0	40	KGAB	biogenic,in-vitro
CCCCCN(C(=O)CCC(=O)OCCOc1ccc(OCC)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O	12869928	QNMVZZZTTYWTQY-UHFFFAOYSA-N	532.638	3.243	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2ccccc2OC)cc1	20462058	NLQQHPYQRFIXHJ-UHFFFAOYSA-N	506.584	3.401	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	59984588	AOHQBWYNKIAFKG-SFHVURJKSA-N	592.692	3.197	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)s2)cc1	97961323	WLIZFVDVUKLFEB-UHFFFAOYSA-N	575.694	3.482	0	40	KGAB	
CCCSc1nc(=O)c(C(c2ccc(OC)c(O)c2)c2c(O)n(C)c(SCCC)nc2=O)c(O)n1C	100509375	YVIKNSIYGUSCAV-UHFFFAOYSA-N	534.660	3.184	0	40	KGAB	
CCCCn1nc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2N2CCOCC2)c2ccccc2c1=O	103048526	IAHAVFANZLLZRA-UHFFFAOYSA-N	541.674	3.316	0	40	KGAB	
Cn1c(N)c(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CCC3)c(=O)n(C)c1=O	103083327	HHZDDUGSUXWEST-SQFISAMPSA-N	516.579	3.193	0	40	KGAB	
O=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	103128069	FGAQBSXDTMYBJD-HXUWFJFHSA-N	538.047	3.499	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1	141740064	IAGCLMBASISNSS-UHFFFAOYSA-N	504.605	3.009	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222429095	WHFJRIIIKWQYJY-JOCHJYFZSA-N	519.664	3.110	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	223438673	PZWDKYHDOJMKTL-RUZDIDTESA-N	569.680	3.461	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223975589	MGKGRISJMNZHMU-XMMPIXPASA-N	561.701	3.346	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224722374	VPYURWVMSNZRDV-GOSISDBHSA-N	571.481	3.309	0	40	KGAB	
COc1ccccc1OCCNC(=O)CCCN(c1ccc(I)cc1)S(C)(=O)=O	224723421	UDKJSQUYSRIKLX-UHFFFAOYSA-N	532.400	3.041	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	225504726	ZWUWBGVFDKLWPM-SANMLTNESA-N	507.656	3.456	0	40	KGAB	
CC(=O)N[C@@H]1[C@H](Sc2nnc(COc3cccc(C)c3)n2C2CCCC2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	248031543	QQQQPUYNMIJWOA-RSGSHXSCSA-N	618.709	3.029	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260890553	LDKVGOOBHXXEOE-LJQANCHMSA-N	507.628	3.180	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260962745	LFVGPZCIPWKQGD-KNQAVFIVSA-N	517.648	3.212	0	40	KGAB	
CCOC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)c1	409376465	AYPOWUWXPFJQBK-YADHBBJMSA-N	505.479	3.338	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3nc[nH]n3)c(=O)cc1[C@@H](NC(C)=O)CC2	604405332	RFLJWXVAPIOXEG-FPOVZHCZSA-N	582.683	3.153	0	40	KGAB	biogenic
CC[C@H](C)[C@H](C(=O)N1CCOCCOCCN(C(=O)[C@@H]([C@@H](C)CC)N2C(=O)c3ccccc3C2=O)CCOCCOCC1)N1C(=O)c2ccccc2C1=O	4018402	YTMCEXSDXUZYLT-WCISARMNSA-N	748.874	3.145	0	40	KGAB	
COc1ccccc1[C@H](CNC(=O)[C@H](CCSC)NS(=O)(=O)c1ccccc1F)N1CCCC1	12980108	DOGTWRXBDBAYHV-SFTDATJTSA-N	509.669	3.188	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(NC2CCCCC2)s1	15910444	JYRSHGRSNOMZBD-UHFFFAOYSA-N	511.695	3.343	0	40	KGAB	
CC(C)CN(C(=O)COC(=O)c1cccc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	23078621	GDHUHFCDPIBKOA-UHFFFAOYSA-N	500.555	3.166	0	40	KGAB	
COc1ccc([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	100912814	RTSLCKYZGHFXEN-ZAPBJXTKSA-N	528.652	3.418	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223704825	ROZMXIAADDFKEO-QFIPXVFZSA-N	531.675	3.336	0	40	KGAB	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)c1ccc(S(C)(=O)=O)cc1	223866838	RPHJZXAPAIAEKG-MRXNPFEDSA-N	543.505	3.272	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2ccccc2F)cc1	224712564	XUYFZEDTSWUKSZ-UHFFFAOYSA-N	511.619	3.478	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224736556	NUTCCSHPOWOSAV-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCN(C)CC4)c3)ccc21	225169457	UCAICMURVVSCRG-UHFFFAOYSA-N	509.053	3.486	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225518368	WUDLUEPYFRKVNH-NFBKMPQASA-N	520.671	3.469	0	40	KGAB	
COCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCc3ccccc3C2)n1	225898782	HOYHPNHDUIPCRJ-UHFFFAOYSA-N	503.676	3.299	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408829439	NYXXXPVZNGCQAG-DLBLZJNESA-N	506.580	3.122	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)CC1	409004489	DFZRZPFWHIYHJR-UHFFFAOYSA-N	523.449	3.442	0	40	KGAB	
COC(=O)COc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1I	409098111	NIZDAEQZPMJQSR-RQZCQDPDSA-N	675.217	3.287	0	40	KGAB	
COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)N5CCCC5)c(OC)c4)c(=O)n32)c1	409152269	IUMSKBOAGYGNEN-DRBQYUEGSA-N	635.739	3.214	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1	1380950	OIAMYOZQFUGTDR-JNJGMWOVSA-N	521.639	3.227	0	40	KGAB	
CN(C)CC(=O)Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(=O)CN(C)C)cc3)cc2)cc1	4722055	WFKGGVSFQXTESY-UHFFFAOYSA-N	516.602	3.191	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)cc1OC	6074646	DQVNRGCUYWNQFM-HSZRJFAPSA-N	522.562	3.228	0	40	KGAB	
CC(C)C[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(N)=O	6135128	MECLJQPGDLYLSY-DNVJHFABSA-N	529.682	3.151	0	40	KGAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)NCCc1ccc(OCC)c(OCC)c1)n2CC(C)C	13109853	BEMUOBTZFVJMPT-UHFFFAOYSA-N	527.666	3.431	0	40	KGAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1	14070075	KHUBPUYVXVSWCX-UHFFFAOYSA-N	523.677	3.266	0	40	KGAB	
CC[C@@H](C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC)N(c1ccc(C)c(C)c1)S(C)(=O)=O	19933908	SDIIVDMYQUPLBG-QFIPXVFZSA-N	523.677	3.280	0	40	KGAB	
Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59852097	CTFGLYGRKAVYCI-UHFFFAOYSA-N	561.657	3.415	0	40	KGAB	
COC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)sc(C)c1-c1ccccc1	97947847	QWJJCGHMXUUYET-UHFFFAOYSA-N	543.667	3.464	0	40	KGAB	
C[C@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12	100164669	JMBVWTIZYQPIAZ-WFIVNUIRSA-N	541.007	3.269	0	40	KGAB	
CCc1ccc(N2C(=O)NC(=O)[C@](Cc3ccccc3OC)(CN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1	100743329	UTMAWSLIGXXVHB-RGEIPDSKSA-N	554.647	3.351	0	40	KGAB	biogenic
COC(=O)c1cc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)cc(C(=O)OC)c1	102356813	BFNYMDJALHBWMF-INIZCTEOSA-N	559.457	3.170	0	40	KGAB	
COC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n12	102442142	JUFYXIYZGZEJSM-WIULAFAESA-N	512.587	3.438	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccccc2)sc(C)c1Cc1ccc2c(c1)OCO2	102933789	UIQZMABZWRTLAN-UHFFFAOYSA-N	538.578	3.464	0	40	KGAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1	103017061	LDZOHSVCZXKLCJ-UHFFFAOYSA-N	533.628	3.202	0	40	KGAB	
Cc1cc(C(=O)COC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O	103115439	ARSWFJPFAIHBKO-YTTGMZPUSA-N	581.629	3.011	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	222403460	FOQQODRPYCQUDL-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1	222546063	SHPXDFVTQGKUEE-CQSZACIVSA-N	520.460	3.249	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	222831457	ILJJJHQPLGWONH-NRFANRHFSA-N	539.654	3.453	0	40	KGAB	
CN1CCC(Oc2ccc(NC(=O)CCCN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)CC1	223034334	PMOBPIREYRWSRT-UHFFFAOYSA-N	503.621	3.116	0	40	KGAB	
COc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)cc1	224360614	MZRSWRNFGCSFNJ-UHFFFAOYSA-N	587.720	3.260	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224388996	HFSSQKJLBDBALP-QHCPKHFHSA-N	507.628	3.324	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2C)c(C)c1	224454054	GYPWSUFEDSJXLH-UHFFFAOYSA-N	587.720	3.242	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224529737	HCPOFNDZNOKTAB-OAQYLSRUSA-N	540.480	3.167	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1	224656799	VIBUINUFZBPSJN-FQEVSTJZSA-N	531.675	3.336	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225146000	VZPWBYLMHVDYHD-ZWKOTPCHSA-N	510.056	3.447	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225184708	ZFOXFRUUBADOLJ-HSZRJFAPSA-N	506.644	3.081	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	225357864	GLGOHPWDQSGGKS-NHCUHLMSSA-N	503.665	3.410	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	225362637	QWSXIUSGKACERD-PMACEKPBSA-N	503.665	3.356	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	225391905	UNNMTTYGYVXEQW-PMACEKPBSA-N	503.665	3.356	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260776908	YDMYPBCGTYWOHF-LJQANCHMSA-N	507.628	3.322	0	40	KGAB	
COc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4OC)CC3=O)cc2)cc1	408572971	AXHOVMFFKDGOSB-FQEVSTJZSA-N	503.555	3.391	0	40	KGAB	
Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1	408677248	AUNXSPVNOCPTQI-UHFFFAOYSA-N	519.689	3.350	0	40	KGAB	
CN(Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1)S(C)(=O)=O	408702056	ALNAPMAWVDJZPB-UHFFFAOYSA-N	521.592	3.035	0	40	KGAB	
CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2nnc(CC)s2)N[C@H]1c1ccc(OC)cc1OC	408991348	QGDANNBBDSUEME-IBGZPJMESA-N	505.622	3.327	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037418	NMYJLTLDJIULBM-RTOMEVGKSA-N	631.501	3.217	0	40	KGAB	
Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)Nc2ccc(I)cc2)n1C	409068248	KUGHWSLQAQEOFI-UHFFFAOYSA-N	565.437	3.463	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccc(F)cc2)cc1OC	409165928	BCQNFTAUCKXOOY-UHFFFAOYSA-N	502.520	3.448	0	40	KGAB	
COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccc(OC)c(OC)c3)cc2)cc1	409196611	QIBNLOLXQAFBAE-UHFFFAOYSA-N	500.573	3.251	0	40	KGAB	
COc1ncc(-c2cc(OC[C@@H]3CCCN(CCC4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O	1772572777	IHEZCWZVYIBFRC-HXUWFJFHSA-N	558.705	3.318	0	40	KGAB	
CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCN(C(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)CC)CCOCC1	4018385	ZOZNTFKDJOVMTQ-SEISLXRGSA-N	708.944	3.094	0	40	KGAB	
O=C(Nc1c2c(nn1-c1cccc(Cl)c1)C[S@@](=O)C2)c1ccc(S(=O)(=O)N2CCCC2)cc1	6184144	IFVSZNYVUFTATR-JGCGQSQUSA-N	505.021	3.325	0	40	KGAB	
CCC[C@H](C(=O)NCCC(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6501469	AAPBTLWIIVCMTC-OAQYLSRUSA-N	512.611	3.310	0	40	KGAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(O)cc2)cc1	6601051	JCSYKJWEUCOALN-JOCHJYFZSA-N	525.631	3.479	0	40	KGAB	
CCOc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2cccc(F)c2)[C@@H](C)C(=O)NC2CCCC2)cc1	6601168	ZYQKFBNVAIUWIM-DVBGFMBJSA-N	517.623	3.392	0	40	KGAB	
COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1	8694086	AMZRBSIEKPTUFD-HHHXNRCGSA-N	563.632	3.251	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)S(=O)(=O)c2cccc(C)c2)cc1	12566837	CMHRERYQQRRGPE-UHFFFAOYSA-N	517.629	3.088	0	40	KGAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C1=O	12904676	DSKRJEKQXUULQF-XMMPIXPASA-N	519.023	3.310	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)cc2c1	20080032	CYLDPZHMXJPYPN-KCWPFWIISA-N	529.645	3.231	0	40	KGAB	
COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	20762673	TXJYMBKKUNROPH-ZASNTINBSA-N	506.562	3.385	0	40	KGAB	biogenic
O=C(NCCN1C(=O)S/C(=C/c2cccs2)C1=O)c1cccc(S(=O)(=O)N2CCCCC2)c1	33524757	UNVRPHSBLWXSJJ-XDJHFCHBSA-N	505.643	3.389	0	40	KGAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1	57589495	KKZFKDYZAJPHFL-VWLOTQADSA-N	516.602	3.244	0	40	KGAB	
COc1c(Br)cc(Br)cc1CC1(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C(=O)N(C)C(=O)N(C)C1=O	79209857	UKTCCUNOTPUNSA-DOTOQJQBSA-N	636.341	3.081	0	40	KGAB	biogenic
CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O	85902195	KILZIJKCZIGLFJ-HQIOABIXSA-N	664.877	3.471	0	40	KGAB	biogenic
COc1ccc(OC)c(N(CC(=O)NCCCNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1	98002550	UTLXXXDAXPSNOS-UHFFFAOYSA-N	740.857	3.434	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	100337573	YJGOUCXFZWWBBH-NGOKVRLYSA-N	545.571	3.411	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222556145	UVFMFSPXKHLMBE-AWEZNQCLSA-N	516.845	3.032	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222584305	IJASJCFNZJPOKA-XMMPIXPASA-N	532.037	3.486	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	222867685	XUWIOQQKQOKMKQ-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223462978	GJDAVRDLYZRJCI-NRFANRHFSA-N	503.665	3.430	0	40	KGAB	
COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)c1	224448437	JSGVSULLRZJYNS-SFHVURJKSA-N	510.056	3.159	0	40	KGAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224597144	HLCVPHUKWIQFFH-SANMLTNESA-N	581.691	3.356	0	40	KGAB	
Cc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	224727075	BPGRHPNBZVEZBZ-HXUWFJFHSA-N	511.644	3.396	0	40	KGAB	
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)s2)c1	224976554	OOUCEKIIXYUVTK-UHFFFAOYSA-N	521.646	3.074	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225023772	ZKHASOLELLHFCW-KRWDZBQOSA-N	587.480	3.009	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	225475597	BQHDXROPHMLOEM-UHFFFAOYSA-N	523.677	3.082	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225662038	COJLEERNDYYOSJ-XMSQKQJNSA-N	517.623	3.473	0	40	KGAB	
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)C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@H]1O	255260613	QDYPTQWAAOGCJD-DHNGTCSPSA-N	867.083	3.012	0	40	KGAB	
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](CC(=O)[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C	256331615	WTBZNVRBNJWSPF-FYHBYGQCSA-N	558.712	3.499	0	40	KGAB	biogenic,in-vitro
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC	260790009	LMPBSLWSRTZXPE-HXUWFJFHSA-N	531.675	3.336	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261088017	SQCSMEJTVAQYMR-OALUTQOASA-N	553.523	3.394	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	408603117	FIPNSJYRSBSJKM-UHFFFAOYSA-N	544.582	3.342	0	40	KGAB	
Cc1nonc1CC(=O)N1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N(C)Cc2ccccc2)C1	585284199	HOHREYYRRZDCDD-AREMUKBSSA-N	512.994	3.299	0	40	KGAB	
CCn1nc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C(C)C)NC(=O)C2)cc1C	643556878	RMKBNMBCBRBBLX-OAQYLSRUSA-N	504.031	3.050	0	40	KGAB	
COc1cc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)C(=O)NCCOCCO3)cc2c1OCO2	643573607	ZRRRFRKXKLCXDJ-UHFFFAOYSA-N	504.539	3.084	0	40	KGAB	
CN1CCN(CCOc2ccccc2CN2CCC3(CCCCNC(=O)c4ccccc4OCCNC3=O)CC2)CC1	643588284	DKZQENBTOFNYJT-UHFFFAOYSA-N	577.770	3.004	0	40	KGAB	
O=C(NCCc1ccccc1)[C@@H]1[C@H](O)[C@@H](c2ccc(F)cc2)CN1S(=O)(=O)c1cccc(Cl)c1	1848357509	KHKWRRNHHOLODI-TZRRMPRUSA-N	502.995	3.356	0	40	KGAB	
O=C(CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)NCc1cccc(F)c1	2037879214	FYXSMWUCMFLGFM-WIIGKZCBSA-N	576.713	3.123	0	40	KGAB	
Cc1c(NC(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)c(=O)n(-c2ccccc2)n1C	2617794	HGPXHBDEORDGDV-UHFFFAOYSA-N	529.984	3.301	0	40	KGAB	
Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N2CCOCCOCCN(C(=O)[C@@H](CC(C)C)NS(=O)(=O)c3ccc(C)cc3)CCOCC2)cc1	4018408	KTHOLWCFQOJMJH-KKLWWLSJSA-N	752.997	3.110	0	40	KGAB	
CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1	9694815	SQNZQWVZJMHUEY-UHFFFAOYSA-N	506.581	3.121	0	40	KGAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)[C@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)c(=O)[nH]c1=O	38140316	HLKSSBUQDLXMRG-HNNXBMFYSA-N	534.708	3.145	0	40	KGAB	
CCc1nn2c(nnc3c(=O)n(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc32)c1-c1ccc(F)cc1	40391778	YNRCRDOCUROVDS-UHFFFAOYSA-N	518.505	3.217	0	40	KGAB	
COc1ccc(OC[C@@H](CN(C)C2=NS(=O)(=O)c3ccccc32)OC(=O)c2ccccc2OC)cc1	59483525	CMSIYFBGZCTOIN-HXUWFJFHSA-N	510.568	3.389	0	40	KGAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cccc(C(=O)OC)c2)c1	62602575	QGYYXBCAADDURT-UHFFFAOYSA-N	504.586	3.498	0	40	KGAB	
C[C@@H](CSc1nnnn1-c1ccccc1)Cn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	97990164	YKVGBDGUDWAXHB-HXUWFJFHSA-N	571.711	3.287	0	40	KGAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)cc1	100337323	SEORWTVHRWOPEA-IADCTJSHSA-N	585.617	3.059	0	40	KGAB	
COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2F)cc1	100377995	JQTUDIRLVBKSRB-DFHRPNOPSA-N	595.649	3.044	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	222592116	BHGWXRGFCSJDLA-LJQANCHMSA-N	543.617	3.202	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223894078	OWXFRTAGVFARRY-AWEZNQCLSA-N	504.411	3.452	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224836397	DDYRWXAVWXKNQD-KRWDZBQOSA-N	524.039	3.168	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225691764	YXMSREYSOUTEMB-HXUWFJFHSA-N	549.665	3.333	0	40	KGAB	
COc1cc([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)ccc1O	245234417	AZTMICGQYOXXIX-OBNDGKHPSA-N	544.651	3.269	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)Oc3ccc(C)cc32)cc1	260886195	GQTFNFUVDOTGIU-GDLZYMKVSA-N	629.757	3.330	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260937095	IEMSVZHNVYARFU-CVDCTZTESA-N	549.690	3.201	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc(C(=O)OC)c1	408604692	FKKOSHHHZQCLKF-UHFFFAOYSA-N	548.614	3.239	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2Cl)CC1	408636257	MXJGKDBIBKDNEB-UHFFFAOYSA-N	526.011	3.219	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408951783	UZKYZYSPGQYDNI-YHTSIIMFSA-N	570.792	3.268	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(I)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037107	SEJRLBGXWOIOQX-CDFDVJQDSA-N	862.433	3.421	0	40	KGAB	
O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1ccncc1)CC2=O)NCCN1CCCC1	958317876	VYCDBSFZXBWETR-SVBPBHIXSA-N	531.701	3.099	0	40	KGAB	
CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)nnc1-c1ccccn1	2393895	GEQDEUPSVAJNDD-UHFFFAOYSA-N	524.632	3.298	0	40	KGAB	
COc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)c(OC)c1	2634299	UIEWRLKDJSFDCA-UHFFFAOYSA-N	500.529	3.309	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc(-c2cc3ccccc3oc2=O)cs1	3244485	OSTLTVQIQRVWDE-UHFFFAOYSA-N	511.581	3.498	0	40	KGAB	
COc1ccc(C2(CNC(=O)c3ccc(O[C@@H]4O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(OC)c3)CCCC2)cc1OC	8400350	VTKCBULVLGVOEO-XVUJOJRVSA-N	715.749	3.416	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1cccs1	8424450	UOQLHWUVPHZXHQ-BXBHGGAKSA-N	582.441	3.179	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccn(OCc2ccc(F)cc2)c1=O	9489594	YWXQPKHKQATSSF-UHFFFAOYSA-N	500.533	3.126	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O[C@@H](C(=O)c2ccc(C)c(C)c2)c2ccccc2)cc1	10041654	LQZQTYYDTWEDEP-HHHXNRCGSA-N	508.596	3.174	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1	11025525	HHVOIULFCHWTNM-UHFFFAOYSA-N	584.101	3.204	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	13688528	UVNSTXLRXFEDLH-UHFFFAOYSA-N	514.069	3.410	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Cl	16187652	XRGGMUQZNQDMDY-UHFFFAOYSA-N	505.946	3.337	0	40	KGAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	20455489	INGKDWJFODYHET-OAHLLOKOSA-N	509.009	3.329	0	40	KGAB	
COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]2)cc1OC	21089252	XJMALRIMJTWPIT-UHFFFAOYSA-N	509.993	3.313	0	40	KGAB	
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(CO)(CO)[C@H]5CC[C@]43C)[C@@H]2[C@@H]1O	31159079	AMUBZPULDIMIKH-GYIQQLBCSA-N	520.707	3.120	0	40	KGAB	biogenic,in-vitro
CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3C1(C)[C@@H]1C(=O)N(c3ccccc3OC)C(=O)[C@H]21	68581439	RHHIVWFRQKBGHI-YOFWZTOFSA-N	558.587	3.145	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)o1	100277837	UYIOCRJJJWTXHP-VGOFRKELSA-N	526.644	3.430	0	40	KGAB	
C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)C1=O	103053496	OWIPNNTVYFAACY-JOCHJYFZSA-N	569.865	3.293	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3Br)S(C)(=O)=O)cc2)n1	215939386	OAUUXINMRGSGID-UHFFFAOYSA-N	568.475	3.061	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	222591539	VJCMUKJILHDDSZ-IBGZPJMESA-N	513.591	3.193	0	40	KGAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	222722957	AXWCUGMTCPAGRI-HHHXNRCGSA-N	551.665	3.297	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	222784399	DUHTYCUMBQDHSS-NRFANRHFSA-N	539.654	3.453	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NCc2ccncc2)cc1	222948049	FLFXBECXOWSQRF-OAQYLSRUSA-N	538.670	3.055	0	40	KGAB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O	224411271	XTQGYPVKMOIXDS-JOCHJYFZSA-N	588.148	3.263	0	40	KGAB	
Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C	224453134	LQTFWSRZJFWGBR-UHFFFAOYSA-N	587.720	3.242	0	40	KGAB	
COc1cccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccccc2)c1	224543236	ZVUFUCWAQYNDPN-UHFFFAOYSA-N	509.628	3.039	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224550930	PXDUJDDMYOUJTH-QFIPXVFZSA-N	507.628	3.324	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224606702	LWIMVFAAXVHOBN-DEOSSOPVSA-N	503.665	3.349	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	225479630	ODUFITLXLDXJIC-UHFFFAOYSA-N	535.688	3.218	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)Cc2ccccc2)cc1OC	226011204	MUTQKHTTWUWPAF-UHFFFAOYSA-N	561.682	3.092	0	40	KGAB	
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(Br)cc3)c3sc(=O)[nH]c3S[C@@H]12	245225690	DOIPUUDPLMDXBJ-OQONABCUSA-N	535.441	3.145	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	260757789	CLCRSODLVITCHX-HXUWFJFHSA-N	559.685	3.099	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	261012986	UQTPQLUZDWTZBO-SFTDATJTSA-N	503.665	3.410	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1	408606429	ISBFZFUITVSFNA-UHFFFAOYSA-N	524.595	3.440	0	40	KGAB	
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(O)c(I)c2)C1=O	409073517	VRPCTAJMNJBCJN-UEEORIODSA-N	512.119	3.357	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409152522	BJTOHMBVCMYTDS-YLKQWKBVSA-N	635.739	3.215	0	40	KGAB	
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](NC)C(C)C)C(C)C	503971901	MFRNYXJJRJQHNW-VDMWLXCHSA-N	731.976	3.104	0	40	KGAB	
Cc1cnc(NC(=O)CN2CC[C@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)s1	2037879411	VJMZEJSZHCBLPL-ISJGIBHGSA-N	565.740	3.071	0	40	KGAB	
Cc1nc(CC(=O)N2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)cs1	2037885056	UVNLYOAZQLBNFS-DMTNHVFBSA-N	550.725	3.202	0	40	KGAB	
CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21	971080	WNDDVICQAMELLO-UHFFFAOYSA-N	503.534	3.041	0	40	KGAB	
O=C1COc2ccc(C(=O)COC(=O)c3cccc(S(=O)(=O)N4CCCc5ccccc54)c3)cc2N1	3259349	GSVQEJVIEPHLBK-UHFFFAOYSA-N	506.536	3.199	0	40	KGAB	
COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1OC	12486801	UCFWMCHBBQOXSV-RLWLMLJZSA-N	521.570	3.096	0	40	KGAB	
CCN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1	13101668	JIEYYYGZLRFRIC-ZIFCJYIRSA-N	509.024	3.440	0	40	KGAB	
COc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)c1	20760806	DQOVDNNUWFTIJS-GBRARVNLSA-N	506.562	3.385	0	40	KGAB	biogenic
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)C1=O	34797443	BOEQDYVNNIZLQF-LZJCXSABSA-N	512.632	3.149	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1	60028650	JZACATJYMAAUGO-UHFFFAOYSA-N	606.550	3.203	0	40	KGAB	
COc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)sc2c1	60209253	GAZAALNYPIAHJZ-QZTJIDSGSA-N	532.688	3.311	0	40	KGAB	
COc1ccccc1CNC(=O)CNC(=O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1	70691756	XKKPFQHAHIZUNR-SANMLTNESA-N	591.709	3.284	0	40	KGAB	biogenic
COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)c1OC	100337015	HMNKMMJDEIBTPS-KEEVHDRGSA-N	615.643	3.450	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)C1CCN(S(=O)(=O)c2cccs2)CC1	103042624	ASNMJNULVVLXHD-NBVRZTHBSA-N	523.633	3.141	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222463694	FCVDVVGXTUGBMF-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222769447	BACNODVSGCSXJF-CQSZACIVSA-N	512.415	3.081	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC)c2ccccc2)cc1	222800566	NTKCUECQTCVVFB-NRFANRHFSA-N	539.654	3.453	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223499651	HTOUMCQXDIFGNK-HXUWFJFHSA-N	547.674	3.304	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223612197	ZXXNODYYARAOIF-HSZRJFAPSA-N	518.680	3.030	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224058947	RTGUTCJIXRVACO-DEOSSOPVSA-N	502.681	3.066	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225197431	GMZGLSLPTUBXCY-HXUWFJFHSA-N	549.665	3.477	0	40	KGAB	
O=C(O)CCN(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12	230032989	GQQUPWNDCRMQNX-CXUZTKPISA-N	827.998	3.127	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1	260858080	JQTBSQVNPBPKEU-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	260909068	FNMYCWYBWZNDHY-GCJKJVERSA-N	507.628	3.322	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Cl)c(C(=O)O)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408865645	BRKQBEDQEVNUAB-AFHVAHMMSA-N	558.012	3.188	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	408922370	DMOKJOQPBNWQRK-IBYCJETLSA-N	550.633	3.137	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)CC1	409003658	JHDMFCHCLCNFFU-UHFFFAOYSA-N	516.458	3.073	0	40	KGAB	
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(OCC)c1	409022880	HJFNZNBZDQULLQ-OSABNXOPSA-N	574.659	3.196	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC(=O)O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409029515	BGGGHIQTFIBBEM-YCLJBNKMSA-N	733.590	3.373	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409099008	RIFQKAHHRYTIRF-XSZPGNIMSA-N	521.639	3.129	0	40	KGAB	
COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OC	409194948	NNLRXSRSJUPUBG-LPYMAVHISA-N	604.479	3.395	0	40	KGAB	
CCCCCC[C@@H]1C(=O)OC[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C	584577537	RSVRVFJQIVFLJG-FSJWIPBVSA-N	534.606	3.092	0	40	KGAB	
CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)NCCCc2ccccc2)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)NC(=O)CN(C)C1=O	643574769	PKPLDIHKMPDJBQ-YZRKUJAWSA-N	669.823	3.033	0	40	KGAB	
COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)OCC(=O)Nc3cc(C)on3)ccc2OC)cc1Cl	3335927	PUGIWTWMKIQTBJ-UHFFFAOYSA-N	539.950	3.259	0	40	KGAB	
CSc1cccc(NC(=O)N[C@H]2C[C@@H](C(=O)N[C@@H](CCCNC(=O)CC(C)(C)C)C(N)=O)N(C(=O)CC(C)(C)C)C2)c1	4200904	NWMGGJKXWLCRPF-PMVMPFDFSA-N	604.818	3.238	0	40	KGAB	biogenic,in-vitro
CCc1ccc(N(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@@H](C)C(=O)NC2CCCC2)cc1	6821929	KIMZVEYCRHJSKI-SFHVURJKSA-N	506.607	3.400	0	40	KGAB	
CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1	12522262	ZOGJWRQCYVXXKI-QFIPXVFZSA-N	519.067	3.125	0	40	KGAB	
Cc1cccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c12	19826380	KMDXEIXNVDSIRZ-CJFMBICVSA-N	503.582	3.053	0	40	KGAB	
COc1ccccc1N1CCN([C@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1	19940908	FJZXSESABLYWSK-JIPXPUAJSA-N	529.645	3.231	0	40	KGAB	
Cc1cccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC2CCCCC2)c1	19941281	PAWFVMIBFHEYNL-ZQPBCWQSSA-N	527.643	3.282	0	40	KGAB	
COc1cccc(N2CCN([C@H](c3cc4cc(OC)c(OC)cc4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1	19973359	TVDROLFASSOLHR-RUZDIDTESA-N	533.633	3.207	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	33722764	VHPNACNYWQJRRT-XPCGLTFESA-N	508.596	3.300	0	40	KGAB	
CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc(I)c2)CC1	59331730	AOYZZVOXTPMJFQ-UHFFFAOYSA-N	522.412	3.477	0	40	KGAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1	59838630	OFYFOWCONVEHQQ-SFHVURJKSA-N	560.525	3.495	0	40	KGAB	
CS(=O)(=O)N1CCN(c2c(S(=O)(=O)c3ccc(F)c(Cl)c3)cnc3cc(F)ccc23)CC1	71775310	BFSGXYYKFOPJNB-UHFFFAOYSA-N	501.964	3.081	0	40	KGAB	
CCCN1C(=O)/C(=c2\sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)c2cc(Br)ccc21	98046601	RSPSXMQRYGVMKS-HNENSFHCSA-N	527.400	3.272	0	40	KGAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2cc(OC)ccc2OC)c1	100314175	FFTFDXZFAYPZAV-QHCPKHFHSA-N	553.641	3.297	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)s1	222965451	LHVMPLXZUBOTPJ-MRVPVSSYSA-N	532.975	3.269	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223247064	IDKXXFOVUWWCMW-DLBZAZTESA-N	550.475	3.316	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223263382	QMAKMQMEDLCICE-RUZDIDTESA-N	533.650	3.306	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223937586	VEGFBUIINSWBQQ-HNNXBMFYSA-N	546.473	3.330	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224421737	YBIPQJAMVZXNEL-FQEVSTJZSA-N	558.484	3.474	0	40	KGAB	
COc1cccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224511510	UHLJIWUFBRFSEA-QFIPXVFZSA-N	517.692	3.473	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224992906	CUVONPOZDGTXIO-KRWDZBQOSA-N	587.480	3.009	0	40	KGAB	
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCN(C(=O)C4CCC(F)(F)CC4)C3)n2)[nH]n1	257272374	NCEFKXQPGJXUQC-SFHVURJKSA-N	502.614	3.220	0	40	KGAB	
CCOc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1	408657328	PBIUKDSYJVPPCL-QFIPXVFZSA-N	515.566	3.279	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)ccc3OCC(=O)OC(C)C)C2=O)o1	409403320	ZLYNFWRRIBYVAO-SXGWCWSVSA-N	521.320	3.252	0	40	KGAB	
O=S1(=O)C[C@@H](O)[C@H](N(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1	575425260	SBUUIVHPXSUCFA-FGZHOGPDSA-N	591.516	3.147	0	40	KGAB	
COc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(CC(=O)Nc3cn(C)nc3C)CC2)c1	643554646	HEQIXORMXFUNIX-UHFFFAOYSA-N	518.662	3.437	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1	2193021	MQXDPOHIUMQLHY-HZHYMEEXSA-N	550.633	3.139	0	40	KGAB	
CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2c1CCN(C(C)=O)C2	2725222	DWZZJRHWEQQGKI-UHFFFAOYSA-N	526.640	3.090	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1	6601696	WEZLPGHXNSTJKX-SIKLNZKXSA-N	541.605	3.045	0	40	KGAB	
CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	8828648	OBCJDPSTAIYPLP-HXFQDRMMSA-N	524.570	3.027	0	40	KGAB	
COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1OC	9282094	JLEMYWVHIFAHIW-RUZDIDTESA-N	528.613	3.492	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(c2cc(C)ccc2C)CC1	19973214	FKGFGSQHNPQDRB-SANMLTNESA-N	501.635	3.306	0	40	KGAB	
O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@@]1([C@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc3N[C@H]21	27215482	ZEANERNKMXBETI-SXRKUWKVSA-N	664.766	3.050	0	40	KGAB	biogenic,in-vitro
COc1ccc(CN(C)C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)c(OC)c1OC	38152202	NGRLJNDSHXZAFI-NRFANRHFSA-N	540.642	3.407	0	40	KGAB	
COc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)sc2c1	60209251	GAZAALNYPIAHJZ-HDICACEKSA-N	532.688	3.311	0	40	KGAB	
CN1C(=O)N(C)[C@@]2(c3ccccc3)Nn3c(s/c(=C/c4ccc(Br)cc4)c3=O)=N[C@]12c1ccccc1	97999996	HEZFZRZDWSGYCE-UBNMZGFOSA-N	560.477	3.381	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	100337571	YJGOUCXFZWWBBH-WTYVLRPYSA-N	545.571	3.411	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1	222562332	ZRAFOBUYQSRKDT-UHFFFAOYSA-N	501.630	3.096	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1cc(Br)ccc1OC	223221700	KMPXJHRELQGFPE-UHFFFAOYSA-N	519.439	3.442	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223230426	KAFDHBDZEUTVMA-IAGOWNOFSA-N	568.490	3.276	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223379281	NUCDINURVXJJON-RUZDIDTESA-N	569.680	3.461	0	40	KGAB	
Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)O2	223871651	IPLLYUBDUINHIJ-UUOWRZLLSA-N	514.625	3.232	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223893022	MPFMAQOOEWKVJH-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223902800	RLSPMCPEVPLMLB-AWEZNQCLSA-N	530.430	3.042	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223918604	QRPNGZHJCRHFMQ-SFHVURJKSA-N	582.517	3.320	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224626011	WEBGKFRQARDLRA-XMMPIXPASA-N	543.686	3.133	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225099649	CWBGCKIGZIVMRG-HSZRJFAPSA-N	531.675	3.338	0	40	KGAB	
O=C(NCc1nc(-c2cccc(Br)c2)no1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	225541844	HWXUBZJDNUOPCI-HNNXBMFYSA-N	523.384	3.355	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260887911	KQOIFBBDDSMIFZ-GOSISDBHSA-N	510.056	3.304	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408823932	FXQFXWMLTVEGJN-RJFKIUDMSA-N	550.633	3.057	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@H]1c1cccs1	408858118	MHQJPYSTWQASBS-WPNIOXTASA-N	564.483	3.052	0	40	KGAB	
CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCOc2ccc(Cl)cc2)NC(=O)c2ccccc2OC[C@@H](CC(C)C)NC1=O	643564620	WAEAOTDWOXUDJQ-SIKUFVKPSA-N	601.144	3.478	0	40	KGAB	
CC(C)c1ccccc1OCCNC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CCOc2ccccc2C(=O)N1	643580846	WRDAAMJXPAKPHH-VMPREFPWSA-N	614.743	3.462	0	40	KGAB	
O=C(CN1CCCCCCOc2ccccc2N(CC(=O)N2CCC[C@@H](CO)C2)c2cncc(c2)C1=O)N1CCC[C@H](CO)C1	643585269	USCXPRGTLYQLQB-RRPNLBNLSA-N	621.779	3.077	0	40	KGAB	
CC(C)[C@H](C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1)N1C(=O)c2ccccc2C1=O	2107494	BYLPAFIYZWIQCN-JOCHJYFZSA-N	554.650	3.090	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ncnc4sc5c(c34)CC[C@H](C)C5)CC2)c(C)c1	3307503	NCZBKHFJQYBOIA-KRWDZBQOSA-N	514.673	3.345	0	40	KGAB	
Cc1ccc2nsnc2c1S(=O)(=O)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	6281978	BRIMIXSFCMTUNW-UHFFFAOYSA-N	535.607	3.399	0	40	KGAB	
CN(C)c1ccc(NC(=O)[C@H](c2csnn2)N(Cc2ccco2)C(=O)CN2C(=O)c3ccccc3C2=O)cc1	8695991	ZGWQCBVSDIXIEN-DEOSSOPVSA-N	544.593	3.202	0	40	KGAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)COc1ccc(C(=O)CC)cc1	12528434	YLVYPROAHOTBNY-UHFFFAOYSA-N	514.575	3.474	0	40	KGAB	
CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1	12542075	CUHORDMGXQVWKR-DEOSSOPVSA-N	513.641	3.227	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1	22247713	BPTHYTWGAPZVTD-MHZLTWQESA-N	507.656	3.319	0	40	KGAB	
O=C(OC[C@H]1O[C@@H](n2ncc(Cl)nc2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	70665170	FSALUYDNLZJSHA-MJTJJFPGSA-N	575.961	3.497	0	40	KGAB	
COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@H](CCC(N)=O)C(=O)O)C(=O)N32)c1	70705105	BBZARHAQLAEKQD-CRRLPVGBSA-N	595.612	3.108	0	40	KGAB	biogenic
O=C(CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NC[C@H]2CCCO2)CC1)NCc1ccco1	98009654	CLFPRZOATXGXKO-QETWGEEDSA-N	538.670	3.500	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	100277343	TYHBJFHWBQFYKZ-IGKIAQTJSA-N	562.602	3.455	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	101381571	WEYRDBUFCMGWIB-GLRDDDLDSA-N	572.687	3.305	0	40	KGAB	
COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)[C@H](CC(N)=O)NC(=O)c2ccc(Cl)cc2)cc1	102778406	ZYZXCCYSWVICRA-LOSJGSFVSA-N	563.010	3.244	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CCNC(=O)C3=NN(c4ccccc4)C(=O)CC3)C2=O)cc(OC)c1OC	103042395	DMVTZKBBXMTJIS-RCCKNPSSSA-N	538.582	3.048	0	40	KGAB	
CN1CCN(CCCNc2ncc3cc(C(=O)Nc4cc(C(=O)N[C@H](CCN)c5ccccc5)ccc4Cl)c(=O)[nH]c3n2)CC1	103250253	QJRRYVISMPFJOU-AREMUKBSSA-N	632.169	3.093	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)c2ccccc2)cc1	139697725	LXQSSQAAIDRFPM-UHFFFAOYSA-N	547.655	3.225	0	40	KGAB	
CCOC(=O)C(C(=O)OCC)[C@H](c1ccc2c(c1)OCO2)N1CCN([C@@H](c2ccc3c(c2)OCO3)C(C(=O)OCC)C(=O)OCC)CC1	150369565	OMVHJGVRUBJYAA-KYJUHHDHSA-N	670.712	3.029	0	40	KGAB	
C[C@@H](C(=O)NCc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222859937	SKOSUOCOPFXGQL-NRFANRHFSA-N	511.619	3.321	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223077649	CCXBLPPEZIYQNX-MHZLTWQESA-N	586.110	3.126	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	223107766	DIEVZJZBBMCRPE-FQEVSTJZSA-N	503.665	3.226	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223659953	UZZZRXYEYGVZEA-QHCPKHFHSA-N	561.701	3.345	0	40	KGAB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O	224409803	IYDJHEVSWAUUQJ-XMMPIXPASA-N	551.731	3.218	0	40	KGAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225067503	FRBSOBUUZVXQAW-NRFANRHFSA-N	503.665	3.227	0	40	KGAB	
O=C(NCc1nc(-c2cccc(Br)c2)no1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1	225515384	AJYRDJDQLNQWMP-MRXNPFEDSA-N	505.394	3.216	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225641871	DGLRKJWGGZBAEX-HNNXBMFYSA-N	544.457	3.430	0	40	KGAB	
O=c1sc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc2n1Cc1ccc(Cl)cc1	225791242	NSNRUWIEZBRIRJ-UHFFFAOYSA-N	564.110	3.460	0	40	KGAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)c(OC(C)=O)c(OC)c3)c2=O)=N1	409032678	MHVNXNDMFMVKEN-IMEWXKHHSA-N	571.449	3.495	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409106807	MWWKWVZSKIVTTC-JRXNCPAPSA-N	540.041	3.220	0	40	KGAB	
CS(=O)(=O)N1CCC[C@H]1c1cnc(CCC(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)cn1	643559630	UWEFQWHUTMFUSO-MHZLTWQESA-N	597.782	3.426	0	40	KGAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(F)cc2)CCC(=O)N[C@@H](c2ccccc2)C(=O)N(C)CC(=O)N1	643571763	IGWXQKLZYVEZPD-XODAODHESA-N	689.785	3.139	0	40	KGAB	
Cc1csc(CCCNC(=O)[C@@H]2CC(=O)NC3(CCCCC3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)n1	643576594	URFJNZYSWLHOPX-VMPREFPWSA-N	702.878	3.134	0	40	KGAB	
O=C(CN1CCO[C@@]2(CC=CCc3ccccc3OCCNC2=O)C1)Nc1ccc(C(F)(F)F)cc1	2037884978	NDZDSOYDLVIHNG-VWLOTQADSA-N	503.521	3.413	0	40	KGAB	
COc1cc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccccc2Cl)ccc1-n1cnnn1	934147	LUEAGKZNFFLFSK-UHFFFAOYSA-N	513.963	3.444	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)NC(=O)Cc2ccccc2)c(C)c1	1087619	VUHWPPUSUQQZCY-HSZRJFAPSA-N	505.596	3.403	0	40	KGAB	
CN(C(=O)CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)[C@H]1CCS(=O)(=O)C1	5989434	ZABWMFZBYIYWHO-LZNAANCOSA-N	525.555	3.003	0	40	KGAB	
CC(C)CCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2	6134179	DFQHWPKVHJTOAS-JOCHJYFZSA-N	541.605	3.285	0	40	KGAB	
CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@H](C)[C@@H]1OC(=O)CC(C)C	8552142	UIFFUZWRFRDZJC-OAUMBLRKSA-N	548.633	3.480	0	40	KGAB	biogenic,in-vivo
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	8695547	WWQOTFOTKKTTMR-VFHYMGCCSA-N	527.602	3.348	0	40	KGAB	
CCCCCN(C(=O)CCC(=O)O[C@H](C)C(=O)Nc1ccccc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O	12927787	SHPYPRQAASPUOU-LJQANCHMSA-N	529.638	3.101	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccccc1OC	15222123	ODSZPZWJCMKNDM-VGBYGFDOSA-N	507.612	3.390	0	40	KGAB	
CCOC(=O)C1=C(CN(CCOC)Cc2nnc(-c3cccs3)o2)NC(=O)N[C@H]1c1cccs1	23990006	YLYWRDNTBOPSEA-IBGZPJMESA-N	503.606	3.179	0	40	KGAB	
Cn1c(=O)n(C)c2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)Cc4ccc(Cl)cc4Cl)C3)ccc21	26109802	SZWBNKHRCGDIOO-CQSZACIVSA-N	511.431	3.364	0	40	KGAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)Oc2ccc(Cl)cc21	38855362	ODPUHCIOSWPBLS-QHCPKHFHSA-N	514.003	3.478	0	40	KGAB	
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3ccco3)C[C@@H]3CCCO3)cc2c1	57608123	PRRUECCULWVRBV-WRALFONMSA-N	504.591	3.366	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)cc3Br)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	100092050	AVRMVAKQRGQILG-HMEHKCSNSA-N	573.421	3.004	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	103090865	VOQARONKWPIJCR-GOSISDBHSA-N	603.675	3.001	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	111463566	VETCXUTZTQERNU-VANJFMAXSA-N	542.997	3.198	0	40	KGAB	
Cc1cccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccccc2)c1	165042624	LGSJHJSIRVIMSB-UHFFFAOYSA-N	507.612	3.263	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	222403589	DBKNUFQZWMGHQB-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223218009	REITWHRMUSYGKV-VWLOTQADSA-N	533.650	3.306	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223231675	YNDYAWYEKBNDHC-RTBURBONSA-N	553.523	3.394	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224421685	YBIPQJAMVZXNEL-HXUWFJFHSA-N	558.484	3.474	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2ccccc2)cc1OC	224720360	VFTRLRSZNVXZTB-UHFFFAOYSA-N	539.654	3.048	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225358419	DWPHYIHGYHFLFZ-ZWKOTPCHSA-N	510.056	3.447	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225371899	GEKIABDNTCFFOS-JOCHJYFZSA-N	510.056	3.448	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225373120	NWSOHFGBZIIOLS-OAQYLSRUSA-N	540.082	3.457	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	225588672	LMKKCNDTQBHRCW-SANMLTNESA-N	565.692	3.308	0	40	KGAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N([C@H](CC(C)C)C(=O)O)C(=O)[C@H]43)[C@H]12	245229211	QJRMZLCPMQNOGY-TZSORBCXSA-N	528.652	3.418	0	40	KGAB	
Cc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260776926	YEANEOZBBODKOM-OAQYLSRUSA-N	531.675	3.254	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	260983981	OQGBMDARLPFZBC-ROUUACIJSA-N	510.056	3.447	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	261117965	YVJHGJPEFGUWJW-ROUUACIJSA-N	510.056	3.447	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(Cl)c2)cc1	408619644	IBMZYHDNSPVSFJ-UHFFFAOYSA-N	540.019	3.204	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1cccs1	408833206	RYHQSFHYOSQFCF-IJKLPWTBSA-N	546.626	3.461	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC(=O)OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409038407	OVRDAZNFXBCUPR-FWEPQSEOSA-N	747.617	3.462	0	40	KGAB	
CCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br	409213185	SQWDJVMQCCWTDD-LICLKQGHSA-N	520.311	3.062	0	40	KGAB	
Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Oc4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)C2=O)cc1	409249680	KFTMSRSVPCUNIX-MOHJPFBDSA-N	617.688	3.321	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)ccc1OCC(=O)N1CCCC1	409362172	SPTVIXCBSSMZOP-JCMHNJIXSA-N	515.632	3.381	0	40	KGAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(C5CCCC5)ccc41)CC[C@@H]3O)N(C1Cc3ccccc3C1)C2	514287688	YKBFQOIYCSGDOG-PLFSHAIMSA-N	573.734	3.492	0	40	KGAB	
Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)CCOc3cccc(F)c3)CCO2)ccc1Cl	585286766	QRXTZNCZQAIGTN-NDEPHWFRSA-N	548.055	3.397	0	40	KGAB	
Cc1nn(C)c(C)c1CCC(=O)N1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CCCCC2)C1	585287589	ZFPZDMZVMCGEEL-HHHXNRCGSA-N	500.615	3.188	0	40	KGAB	
CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3nc(C)n(-c4ccccc4)n3)CCO2)C1=O	643557807	WRNRYMNOJBCYMJ-GDLZYMKVSA-N	517.630	3.441	0	40	KGAB	
CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)CCn2nnc3ccccc32)Cc2ccccc21	643579802	LCPPRSCLMGICBM-UHFFFAOYSA-N	518.662	3.478	0	40	KGAB	
COc1cc(OC(=O)[C@H](C)OC(=O)[C@H](C)OC)c2c(=O)c(-c3ccc(OC(=O)[C@@H](C)OC(=O)[C@@H](C)OC)cc3)coc2c1	2061000581	HGNWXDRITKGWDA-XDNAFOTISA-N	600.573	3.213	0	40	KGAB	
COc1cc2c(cc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N3CCOCC3)c1)oc1ccccc12	3239461	DBRHIKUTCFRJMP-UHFFFAOYSA-N	524.551	3.411	0	40	KGAB	
COc1cc([C@@H]2c3cc4c(cc3O[C@H](NNS(=O)(=O)c3ccc(C)cc3)[C@@H]2C)OCO4)cc(OC)c1O	6004108	JFEUSPHZFSYOGP-JGJBJIOOSA-N	528.583	3.416	0	40	KGAB	
COCCNC(=O)[C@@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(C)c1	6280361	DGSVJJHYCUVSEJ-HSZRJFAPSA-N	532.626	3.140	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)o1	12703058	LNQJDBZNXDXBHA-RUZDIDTESA-N	516.558	3.486	0	40	KGAB	
Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)cc1	12706167	KDVFLFHOLFDWKY-XXBNENTESA-N	521.643	3.433	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	16688835	JVAHSYRAGPYXLI-MGSPXPDISA-N	508.596	3.214	0	40	KGAB	
CCCCOC(=O)c1ccccc1OC[C@@H](O)CN1CCN(C[C@@H](O)COc2ccccc2C(=O)OCCCC)CC1	29748073	JDOXDNBADICKCS-WMPKNSHKSA-N	586.726	3.398	0	40	KGAB	
CC(C)CCNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccccc2Cl)c1=O	35377650	NXZGVKQPCAAMLV-UHFFFAOYSA-N	513.038	3.466	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NCC1CCC(C(=O)O)CC1	38139995	DARWWBXHWMVULB-JPNJFQNJSA-N	562.667	3.012	0	40	KGAB	biogenic
CC[C@H](c1nnnn1CCOC)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	57641351	OJIUKFGLQSHKNQ-JOCHJYFZSA-N	508.554	3.225	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1	59851870	FKZUDUGOKVMCNE-UHFFFAOYSA-N	573.693	3.366	0	40	KGAB	
C[C@@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)c1snc(C(=O)NC2CCCC2)c1N)c1cnc2ccccc2c1	100330617	QHEFSMMSXDDFMM-JXFKEZNVSA-N	536.658	3.276	0	40	KGAB	
COc1ccc2cc(CN(CCN3CCOCC3)[C@H](c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c2c1	100382892	UKXQISLUEQLFPQ-NDEPHWFRSA-N	545.688	3.297	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222816918	HYTWGFJAKGFYMP-INIZCTEOSA-N	506.024	3.207	0	40	KGAB	
C[C@@H](C(=O)NCCc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222855956	DHFJWUWSBWDAIE-QHCPKHFHSA-N	583.682	3.002	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223469288	ZWCHSKDNZDQWTJ-SANMLTNESA-N	541.645	3.377	0	40	KGAB	
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)c2)cc1	224305657	MWDCZEOIEMBSAN-UHFFFAOYSA-N	543.667	3.389	0	40	KGAB	
CN(c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1)S(=O)(=O)c1ccccc1	224370108	FWIULEVVPVANME-UHFFFAOYSA-N	557.694	3.495	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)Cc2ccccc2)cc1	226064950	SYDUSHIGVWDWAB-UHFFFAOYSA-N	545.683	3.474	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260806549	SDNHDKUPQKBHRM-QGZVFWFLSA-N	510.056	3.447	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260938884	IKSUCLFCFJGEBI-UXHICEINSA-N	519.664	3.192	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260956962	KREQYRVRNMAVIZ-OALUTQOASA-N	535.638	3.433	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C4\C(=O)N(C)c5ccccc54)c(=O)n32)c(OC)c1	409111190	BLEPXHKUSIRVRD-ORDRXGECSA-N	566.639	3.238	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1	409170929	XEXCSGSWNGUUTJ-BHXZKHSPSA-N	627.694	3.312	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	409332126	QBAITKJUSAMWHO-UHFFFAOYSA-N	529.640	3.093	0	40	KGAB	
Cc1ncc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)c1	575410508	UYADXEZXSBXAIC-UHFFFAOYSA-N	514.508	3.136	0	40	KGAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCn2ccc(C(F)(F)F)n2)Cc2ccccc21	643554539	LDJWUAJUGBRWCS-UHFFFAOYSA-N	509.573	3.414	0	40	KGAB	
CC(=O)Nc1ccc(NC(=O)CN2CC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)cc1	1615126622	LPEZZKWOKZLOFG-POLDFPFKSA-N	601.748	3.265	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1cccc(OC)c1	708773	PAIPNHFAHXJDCO-OFVJEAJMSA-N	507.612	3.390	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(O)c1	903794	AKHHGEIBPFQUPI-AHWVRZQESA-N	548.550	3.394	0	40	KGAB	
COc1cc(/C=C/C(=O)OCC(=O)NCc2ccccc2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC	3240531	BVBNYXLCCHNJQH-OUKQBFOZSA-N	536.606	3.328	0	40	KGAB	
O=S(=O)(NCc1cccnc1)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCc3cccnc3)ccc1-2	8870939	GUIVRWIUJRJHKI-UHFFFAOYSA-N	506.609	3.005	0	40	KGAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C1=O	12904671	DSKRJEKQXUULQF-DEOSSOPVSA-N	519.023	3.310	0	40	KGAB	
CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCCCN2CCOCC2)cc1	13681901	KOIIQTMTIDSOAW-UHFFFAOYSA-N	500.448	3.412	0	40	KGAB	
CN(C(=O)Cn1c(=O)n(CCC(=O)NCCc2ccc(Cl)cc2)c(=O)c2sccc21)c1ccccc1	20151630	NHBZYRCEBIVAOQ-UHFFFAOYSA-N	525.030	3.290	0	40	KGAB	
CC(C)CN(C(=O)CN(C)C(=O)/C=C/c1cccc(Cl)c1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	32971959	FGTMRCDLIXOMEQ-MDZDMXLPSA-N	524.449	3.242	0	40	KGAB	
CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)[C@H](C)C2)N(C)C(=O)N[C@@H]1c1ccc(O)c(OC)c1	39323247	KUONUKGHCZMAQZ-WXTAPIANSA-N	524.618	3.133	0	40	KGAB	
CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	97982600	CFGUKWIIWMCKBW-UHFFFAOYSA-N	535.022	3.472	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	100758786	YIOPETPUYALCTI-FVECTHPASA-N	533.400	3.171	0	40	KGAB	
CCOC(=O)c1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(OC)c(Cl)c2)c(=O)[nH]1	101511792	BZVATFYENCKLOM-UHFFFAOYSA-N	538.003	3.172	0	40	KGAB	
Cc1cccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)c5ccc(Cl)s5)CC4)nc3s2)c1	102349960	BFZDTDTUXJKPRA-UHFFFAOYSA-N	522.077	3.348	0	40	KGAB	
O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1	103129403	OWHVJRSNNJHTPL-UHFFFAOYSA-N	552.653	3.209	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	197987326	WGACUOFOUPSCOD-UHFFFAOYSA-N	649.744	3.348	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(I)c1O	205912573	CNHVCQYDQWKUMC-NTEUORMPSA-N	502.330	3.054	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	223041084	LYGJAHKEWIAOER-IBGZPJMESA-N	503.665	3.356	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCCOC)cc1	223163264	CIELPFPKXTUNEO-NDEPHWFRSA-N	569.699	3.459	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCC2)c1	223804808	WPPQMPHNCAGGNN-NRFANRHFSA-N	500.665	3.084	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	224023695	ZONCCDBARHYNQM-INIZCTEOSA-N	515.554	3.033	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224643429	MLIATXLMSCEMOR-DEOSSOPVSA-N	503.665	3.349	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1OC	224682970	XCJZGLFSBFUMLV-SFHVURJKSA-N	535.638	3.085	0	40	KGAB	
O=C(Nc1nnc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)s1)c1ccc(Cl)cc1Cl	225350008	UKRSJUFGNKXCCB-UHFFFAOYSA-N	556.453	3.332	0	40	KGAB	
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2O1	226071907	NETFFHXBGJIVAW-MHZLTWQESA-N	533.650	3.240	0	40	KGAB	
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)[C@H](OC(C)=O)C[C@]54O)C3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1OC(C)=O	257347078	RRCWJIXGWABFDZ-BFNYGBGSSA-N	965.052	3.330	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCC)=C(C)N=3)cc1	408906228	BCELUTAUILIZDI-WALVNQSHSA-N	580.659	3.148	0	40	KGAB	
O=C(Nc1ccc(F)c(Cl)c1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	409025960	BWXGNWHPQDEHIN-JOCHJYFZSA-N	538.022	3.182	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409143999	HVKBTOJTTOVEQA-UGUGFTGJSA-N	535.069	3.494	0	40	KGAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)O)c(Br)c2)C1=O	409234086	YVQRAGNRUGEAOB-OVCLIPMQSA-N	538.738	3.106	0	40	KGAB	
COc1cc(CN2CCOC[C@@](O)(COc3ccc(F)c(F)c3)C2)ccc1OCCn1ccnc1C	585280925	CUUVLLVGDYECKH-AREMUKBSSA-N	503.546	3.200	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(C(=O)N(C)C3CCOCC3)cc2)CC(=O)N[C@@H](CC(C)C)C1=O	643584522	CJCASTKQKAEMPP-CONSDPRKSA-N	677.843	3.295	0	40	KGAB	
Cn1nc2c(=O)n(CC3(O)CCN(C(=O)C[C@H](c4ccccc4)C(F)(F)F)CC3)cnc2c1-c1ccc(CN)cc1	1772572845	RLPQYKGBXQQARM-JOCHJYFZSA-N	568.600	3.345	0	40	KGAB	
CCOC(=O)c1sc(NC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)c(C(=O)OCC)c1C	2660860	MTXZBHWSSVINIC-OZAJXLCCSA-N	507.609	3.485	0	40	KGAB	
CC(C)(C)NC(=O)[C@@H](c1ccc2ncccc2c1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N	6074613	YQHYFBFKVZFPKX-HXUWFJFHSA-N	506.588	3.264	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/c4cnn(C)c4C)c(=O)n32)cc1	8455161	XDLPWPGHEXPZHD-AQIZGWBQSA-N	513.623	3.233	0	40	KGAB	
NC(=O)C1CCN(c2oc(-c3cccc(Cl)c3)nc2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	13689438	DUDGPWJFHCSKSU-UHFFFAOYSA-N	503.964	3.301	0	40	KGAB	
O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)OCC(=O)N1CCN(c2ccccc2)CC1	15979919	YVQGDOGKTQIBAI-UHFFFAOYSA-N	524.621	3.464	0	40	KGAB	
CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	20032995	AEYHJYSPQKUJQT-UHFFFAOYSA-N	521.705	3.187	0	40	KGAB	
CCn1cc(C(=O)Nc2ccc(OC)c(OC)c2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338251	DZRZNOHHYWTNER-UHFFFAOYSA-N	527.647	3.300	0	40	KGAB	
N=C(NC(=O)/C(=C\c1cccc(Br)c1)NC(=O)c1ccccc1)Nc1ccc(S(N)(=O)=O)cc1	102944854	GNNVAHNUJQXATC-XSFVSMFZSA-N	542.415	3.030	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	105498065	UCOBMWUXCDXLCD-PNZYDNNZSA-N	538.622	3.223	0	40	KGAB	
CC(=O)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	150423115	PPFUFQNAUPRSAK-QKSPWBMQSA-N	792.743	3.119	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	222481073	QDIVFGBDLMDYTJ-TZRRMPRUSA-N	508.018	3.367	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260827926	ZIIFHPVCUKNFNW-OAQYLSRUSA-N	515.676	3.370	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3cccc(CN4CCOCC4)c3)Oc3ccc(C)cc32)cc1	260899623	OYSMOTXLBRCHMA-MUUNZHRXSA-N	535.666	3.408	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	260931484	HQPUUACESDTHPQ-JPYJTQIMSA-N	507.628	3.322	0	40	KGAB	
CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)cc1	408663478	YKAGCSTVMIIPOW-INIZCTEOSA-N	503.349	3.469	0	40	KGAB	
CCOC(=O)COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)ccc1OC	409198172	YWJJBTFREVEIAR-WWFXOLRUSA-N	580.659	3.148	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)c(C)c3)C2)cc1OCCn1ccnc1C	585281189	GGPRJSJUAHRCFS-SSEXGKCCSA-N	536.673	3.370	0	40	KGAB	
CC(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)CC3CCN(S(C)(=O)=O)CC3)C2)CC1	643563603	FLXHNPCRLYCNPT-UHFFFAOYSA-N	533.735	3.311	0	40	KGAB	
O=C(Cc1ccccc1Cl)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578572	GPGYTFMDZACXMH-IZZNHLLZSA-N	544.092	3.228	0	40	KGAB	
CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)CNCC2(c3ccccc3)CCOCC2)CCCCOC[C@@H](O)[C@H]1O	643586686	OGMAHHNTGZANHI-RWGWTQFJSA-N	671.851	3.396	0	40	KGAB	
CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@]1(C)CC[C@@]2(C)[C@@H]3C[C@H](O)[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@H]21	2060999604	QLPKLNOLHUEWSE-QSDBHAJUSA-N	638.883	3.296	0	40	KGAB	
CO[C@H](C)C(=O)O[C@@H](C)C(=O)Oc1ccc2c(=O)c(-c3ccc(OC(=O)[C@@H](C)OC(=O)[C@@H](C)OC)cc3)coc2c1	2060999953	DEDSRJVGFPZJNX-TVFCKZIOSA-N	570.547	3.204	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)NC3CCCCC3)C2)cc1	4150060	OQOPVPWMHDCHSX-RBUKOAKNSA-N	527.647	3.069	0	40	KGAB	biogenic,in-vitro
CC(=O)N1CCN(C(=O)C[C@@H]2c3nc(NC(=O)C4CCCCC4)sc3C[C@H]3[C@@]2(C)CC[C@@H](O)[C@@]3(C)CO)CC1	4222314	YMJPBINQALAWSF-RUMONJKUSA-N	560.761	3.158	0	40	KGAB	biogenic,in-vitro
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1	5706805	RLYNTNHWIYYLPN-OJDZSJEKSA-N	592.696	3.464	0	40	KGAB	
COc1cc2oc(=O)c(CC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)O)C(C)C)c(C)c2cc1Cl	16033194	NWIGATMZWHSNPY-RDPSFJRHSA-N	528.989	3.259	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	16682421	XTHQRZBCJQNVMF-XPCGLTFESA-N	508.596	3.300	0	40	KGAB	
Cc1ccccc1CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCCN1CCOCC1	19940516	CPXFLSLLILMANN-UHFFFAOYSA-N	522.671	3.207	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccc(C)cc2)cc1	22346030	RRIIRLDJPCYTBE-LJQANCHMSA-N	516.641	3.480	0	40	KGAB	
O=C(Cn1c(=O)n(CCCCC(=O)NC2CCCC2)c(=O)c2ccccc21)NCc1ccc(Cl)cc1	45898953	IDSUKCDZSXZFCW-UHFFFAOYSA-N	511.022	3.362	0	40	KGAB	
COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)Nc3ccc(NC(C)=O)cc3)co1)CC2	49543154	JXYYVGUKGJEDBY-UHFFFAOYSA-N	507.543	3.191	0	40	KGAB	biogenic
CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccc(Br)cc3)c2=O)=C(C(=O)OC)[C@@H]1c1ccc(Br)cc1	97968560	OMJFGQKPJUAMNP-XCMFGDQWSA-N	620.319	3.075	0	40	KGAB	
O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1	97984630	XBWVSNQAQYNZLF-UHFFFAOYSA-N	525.612	3.195	0	40	KGAB	
COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)cc2)c(=O)c2ccc(C(=O)NCc3ccco3)cc21	100019885	DEHSJQKSCKIIQR-UHFFFAOYSA-N	566.570	3.409	0	40	KGAB	
CC(C)[C@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]21	101496615	HANAGORMTIXFTG-KJMNMTOCSA-N	520.545	3.075	0	40	KGAB	
COc1cc2c(=O)n(Cc3ccc(C(=O)NC4CC4)cc3)c(=O)n(CC(=O)Nc3ccc(C)cc3)c2cc1OC	102524436	WYBJVFXKOOWLPA-UHFFFAOYSA-N	542.592	3.068	0	40	KGAB	
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)CNS(=O)(=O)c2c(F)cccc2F)cc1	103116319	DDJAHKNCHDTFCJ-QHCPKHFHSA-N	543.548	3.173	0	40	KGAB	
C[C@@]1(OCOc2cccnc2)[C@@](O)(COCOc2cccnc2)O[C@](C)(COC(=O)c2cccnc2)[C@@]1(C)OC(=O)c1cccnc1	150663187	WJYFLTXDNGLFRS-NXVJRICRSA-N	646.653	3.382	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222468518	ZUTRGNVTTHMZKO-KBMIEXCESA-N	531.675	3.386	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCCSc1nc(-c2ccccc2)n[nH]1	222749856	WGCKXVTXXXVXAK-UHFFFAOYSA-N	515.661	3.324	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	222787906	BOEMLVSZMQYWDE-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223052698	WZHXLBXEIURHPC-KRWDZBQOSA-N	540.480	3.086	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223358339	AHPJWTYVPXFOIJ-LJQANCHMSA-N	544.457	3.432	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223420650	FECLPQLZMCBNME-JOCHJYFZSA-N	507.628	3.322	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223440093	SKNJLPNXWLKRDP-FQEVSTJZSA-N	519.664	3.194	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223440356	VOBRMSCUVJDULT-RUZDIDTESA-N	585.654	3.354	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223469983	RYQMRVQOLJLQSI-SANMLTNESA-N	571.671	3.385	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223690494	GSYPOBKNGREEIL-HSZRJFAPSA-N	503.665	3.226	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223816221	MWNHZMCVBJSAPI-QFIPXVFZSA-N	524.634	3.301	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223948436	SAPVRBSNPYXLRE-KRWDZBQOSA-N	540.480	3.167	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224134316	KYAGYQZTLDRFGO-QFIPXVFZSA-N	501.649	3.327	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225007057	DDZBLSWZPFDHIQ-NHCUHLMSSA-N	531.675	3.336	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225154014	KLQUSNVWAJAYAQ-HSZRJFAPSA-N	506.644	3.081	0	40	KGAB	
COc1ccccc1N(CCCC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260751215	PWOMVFFFZDNMAX-OAQYLSRUSA-N	503.665	3.492	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc(C(=O)OC)c1	408614042	XPOSQCKLKBTERN-UHFFFAOYSA-N	526.567	3.098	0	40	KGAB	
CCCc1nc(S/C(=C\c2cc(I)c(OCC(=O)O)c(OC)c2)C(=O)O)n[nH]1	408632432	PWAZJSVUVNBSNO-GHXNOFRVSA-N	519.317	3.052	0	40	KGAB	
CCCOC(=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	408683647	IONWIAJPJJALNS-WJNSRDFLSA-N	502.523	3.360	0	40	KGAB	
CN1CCN(S(=O)(=O)c2ccc(C(=O)N3CCC4(CCCCc5ccccc5OCCCNC4=O)CC3)cc2)CC1	643560088	KKPADQQWLKROCF-UHFFFAOYSA-N	582.767	3.157	0	40	KGAB	
Cc1csc(CCCNC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)CC(=O)N(C)CC(=O)N[C@@H](CC(C)C)COc3ccccc3C(=O)N2)n1	643572481	YEIDCOZXXFIILH-JDXGNMNLSA-N	704.894	3.490	0	40	KGAB	
Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(S(=O)(=O)N(C)C)cc2)o1	901792	XPUHAVZTTRBXJL-HHHXNRCGSA-N	564.668	3.416	0	40	KGAB	
COc1cc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)cc(OC)c1	931274	FFDRIVLCHHOBAH-UHFFFAOYSA-N	517.633	3.015	0	40	KGAB	
Cc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccco3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1	1382523	TWZZPMKAURLAOZ-NDEPHWFRSA-N	553.623	3.409	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(OC)c(OC)c2)cc1	6973670	PVUPOTZMTFPOCY-QHCPKHFHSA-N	553.641	3.297	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	8438688	CSWOWSWSGKQXCN-PNZYDNNZSA-N	538.622	3.223	0	40	KGAB	
CCOc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(OC)cc4)n3n2)cc1	9578605	MMMAVBKTPJVPHN-UHFFFAOYSA-N	506.588	3.235	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1N	12474355	NKUSTPHMOZFVKN-JOCHJYFZSA-N	519.558	3.373	0	40	KGAB	
Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCCO3)cc1	12477197	BGNLZMGOXOLHSU-OAQYLSRUSA-N	523.615	3.207	0	40	KGAB	
CCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C)ccc1OC)[C@H]1CCS(=O)(=O)C1	12633220	ILVSHPSPOFKGIJ-SFHVURJKSA-N	515.657	3.221	0	40	KGAB	
COc1cc(CCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)cc(OC)c1OC	13139976	AMESUCHMUBEMRU-UHFFFAOYSA-N	522.620	3.092	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3ccccc3F)CC2)cc1	15229991	HXLIFTHSPKKUMJ-UHFFFAOYSA-N	511.619	3.417	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1OC	38145139	OOGYHFKQWFPLLO-HSZRJFAPSA-N	553.641	3.297	0	40	KGAB	
CCCSc1ncc(Br)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCC(=O)OC)n1	46085593	ZGONXFISWHBNSB-KRWDZBQOSA-N	523.453	3.152	0	40	KGAB	
COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1S(=O)(=O)N1CCOCC1	59852666	XVCVUZGXTKFIFV-UHFFFAOYSA-N	566.057	3.423	0	40	KGAB	
Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(=O)N32)cc1	70705694	MWIMSGXJCIVHEU-YRLRHBCXSA-N	579.613	3.408	0	40	KGAB	biogenic
CCCn1nnc(NC(=O)c2cc(I)cc(I)c2Br)n1	100338258	NPOZJWHGBHKUMJ-UHFFFAOYSA-N	561.947	3.307	0	40	KGAB	
Cc1cc(NC(=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)no1	169366768	VLTALBNDTZYDIK-ULDDYYNKSA-N	512.994	3.231	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222931188	VNWPZXQRUJDHAD-GOSISDBHSA-N	538.066	3.211	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223061969	PKBYKSFEHLEBQM-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223344978	ZJNIJYNVSRRKHD-SFHVURJKSA-N	504.411	3.452	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224643978	DVFNASZZZBCMKI-KRWDZBQOSA-N	510.454	3.159	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224963237	LWJSGGWZRAIPJU-FQEVSTJZSA-N	531.675	3.336	0	40	KGAB	
O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1)NCCSc1ncn[nH]1	226038547	XLLRDZAIAXSGOC-UHFFFAOYSA-N	544.884	3.320	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCC2)cc1	260813257	VFVTYINCAUUYSN-HXUWFJFHSA-N	518.655	3.223	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)Oc3ccc(Cl)cc32)cc1	260886129	FGUMSKJHIBQJAF-HHHXNRCGSA-N	636.148	3.285	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260986060	BTPFWPXFZFVCNK-ROUUACIJSA-N	540.082	3.455	0	40	KGAB	
CCCOC(=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	408690877	WYVNVNRYHKQEAT-QAXGJQJKSA-N	532.593	3.378	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408910070	VZTMAZXAXATYCB-GXPYYPFNSA-N	661.527	3.440	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032555	JXAXSRBYSVPJSY-XQAWFANUSA-N	631.103	3.419	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	409152130	DJSUHNKZEWYQLV-KIHONOKQSA-N	590.601	3.434	0	40	KGAB	
Cc1n[nH]c(C)c1CCC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C(C)C)NC(=O)C1	643558960	HVAHTTFMJQJKFV-QFIPXVFZSA-N	518.058	3.185	0	40	KGAB	
CC(=O)N(C)CCC[C@H]1C(=O)N(C)CCCCN(C(=O)c2ccc3c(c2)OCO3)CCCOc2ccccc2C(=O)N1C	643560386	VAWZEYPLNWGVNL-SANMLTNESA-N	594.709	3.278	0	40	KGAB	
Cc1cc(C)c2cc([C@H](c3nnnn3Cc3ccco3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1	1382526	TWZZPMKAURLAOZ-MUUNZHRXSA-N	553.623	3.409	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)C(C)C)c1	2633629	INUVMWXOWPRACY-NRFANRHFSA-N	548.687	3.130	0	40	KGAB	
Cn1c(N)c(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)c(=O)n(C)c1=O	3356046	LNQFFCZNOQOOJN-UHFFFAOYSA-N	521.990	3.024	0	40	KGAB	
Nn1cnn2c(SCC(=O)Nc3nnc(SCC(=O)N4c5ccccc5Sc5ccccc54)s3)nnc12	3669498	PPSCDSKQIQTPDI-UHFFFAOYSA-N	568.695	3.144	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC(C)(C)C)c3ccncc3)n2)cc1	6279833	ALOJKNIVDOGPFQ-AREMUKBSSA-N	541.612	3.457	0	40	KGAB	
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1OC	8680715	UMHDHAMBFMHTRL-NRFANRHFSA-N	502.999	3.217	0	40	KGAB	
CCOC(=O)CNC(=O)/C(=C\c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)NC(=O)c1ccccc1	8934349	GWGJDMLAFUBHGB-JJIBRWJFSA-N	522.579	3.213	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C(C)(C)Oc1ccc(Cl)cc1	12563706	YTUCZJIZDICYCV-UHFFFAOYSA-N	510.996	3.009	0	40	KGAB	
CC(=O)N[C@H](Cc1ccccc1C)C(=O)NC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	13565752	MFUYQCGOEJSYPI-OAQYLSRUSA-N	511.566	3.031	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)N1CCC[C@@H]1C(=O)O	38139912	JXLKCKHEADTSCK-OCDZOFJWSA-N	528.609	3.244	0	40	KGAB	biogenic
O=C(CN1C(=O)N/C(=C/c2cc(Br)c(I)o2)C1=O)Nc1ccccc1F	100252134	COICVQHFDPPTKN-WUXMJOGZSA-N	534.079	3.317	0	40	KGAB	
Cc1cc(C)cc(N2C(=O)NC(=O)[C@@H](C(c3ccncc3)[C@@H]3C(=O)NC(=O)N(c4cc(C)cc(C)c4)C3=O)C2=O)c1	100314764	DZTIBBALVUACPR-DNQXCXABSA-N	553.575	3.197	0	40	KGAB	
CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)C1=O	103130284	QZVBUPIEIKHHGM-CUMRGQLISA-N	560.648	3.200	0	40	KGAB	
O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	139727955	GFUVJNNWFJSUIZ-UHFFFAOYSA-N	523.596	3.358	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	222592517	WSGYCSJEVCADSI-SFHVURJKSA-N	501.555	3.323	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	223114899	NCFFHWRHAMUYRX-IBGZPJMESA-N	501.649	3.030	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223944878	QWRNTSHZNVPTIB-AWEZNQCLSA-N	504.411	3.452	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224134376	KYAGYQZTLDRFGO-JOCHJYFZSA-N	501.649	3.327	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225389907	YUGVCDPXWXOICE-AWEZNQCLSA-N	505.946	3.288	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225703665	ODJLQUNLDWTKCR-GOSISDBHSA-N	582.517	3.176	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260890623	LFRRLLZEEUHIAE-HXUWFJFHSA-N	501.649	3.153	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	669957	UGKSRLBHVIPHLE-IGSWSUAKSA-N	508.596	3.214	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1Cl	2529320	AQFSRJPEKZNXBS-VZIOXZNFSA-N	526.998	3.386	0	40	KGAB	
CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O	6632002	IKFRHSVOZGBHIG-FJTGNWTPSA-N	529.682	3.151	0	40	KGAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1	6904104	XICQSWNVALIQBJ-LVXARBLLSA-N	547.637	3.345	0	40	KGAB	
COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C(F)(F)F)c1	6905070	SKESTLFMLMAOEN-SFHVURJKSA-N	539.511	3.133	0	40	KGAB	
O=C(NCCCN1CCCC1=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cc(NS(=O)(=O)c2ccc(F)cc2)c1	8670841	LMLBSHJRVFFUOI-UHFFFAOYSA-N	592.646	3.309	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@@H]1c1ccccc1	8767101	SFACYNHERXFXKP-CZZSLVPDSA-N	554.672	3.280	0	40	KGAB	
CC[C@@H](C)n1c(SCC(=O)N2CCCCCC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	13145545	OEDPINUAPJMWMP-LJQANCHMSA-N	521.709	3.432	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)CC1	22232272	MLDNUGUECQSHDZ-UHFFFAOYSA-N	509.024	3.487	0	40	KGAB	
CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)COc2ccccc2F)c1	35378702	ZBVATWVJOOPGDI-UHFFFAOYSA-N	515.519	3.125	0	40	KGAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2CCc2ccccc2)CC1	57615733	RMURXAGIYCYRNP-RUZDIDTESA-N	516.602	3.130	0	40	KGAB	
COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)Nc4cc(Cl)ccc4OC)nn23)cc1	60209122	XUSVASBYWFJBDY-UHFFFAOYSA-N	563.061	3.047	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1OC	100309739	FLCLNIWQPMMJOE-HOYKHHGWSA-N	567.668	3.142	0	40	KGAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cc(S(C)(=O)=O)ccc21	100872857	QHSIFSXLUKBINS-RQZHXJHFSA-N	573.718	3.315	0	40	KGAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1	101110549	MYLAWIQSDXQQPT-TUAOVVRQSA-N	538.535	3.400	0	40	KGAB	
CCN(CC(=O)NCCN1C(=O)S/C(=C/c2ccccc2Cl)C1=O)Cc1nc2ccccc2c(=O)[nH]1	102968128	UASMRHMWUGVCTC-DEDYPNTBSA-N	526.018	3.251	0	40	KGAB	
NC(=O)c1ccccc1NC(=S)NC(=O)c1cc(I)ccc1I	109488617	GTTPOPPTPOFYER-UHFFFAOYSA-N	551.147	3.122	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1	217639687	DARWWBXHWMVULB-WFSJLAJTSA-N	562.667	3.012	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)CC1	222593388	ZOTVZWAYQOXKLR-UHFFFAOYSA-N	536.079	3.443	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223285989	DSLMDMBADSQOGE-QHCPKHFHSA-N	503.665	3.492	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223462915	GJDAVRDLYZRJCI-OAQYLSRUSA-N	503.665	3.430	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	223677630	CHYSLBJOTCFSSF-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224220750	PVVJZTWSQVQGEU-HSZRJFAPSA-N	531.675	3.256	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2ccc(C)cc2)cc1	224551459	JXRXCLDYUIRQJY-UHFFFAOYSA-N	523.655	3.348	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225155145	YLIFPBVXLIKLFK-QGZVFWFLSA-N	524.039	3.168	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225198985	SHUWJMRDWXTBNV-FQEVSTJZSA-N	525.627	3.062	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225532131	ICSNKNKRYUQQNI-VWLOTQADSA-N	553.681	3.164	0	40	KGAB	
Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226054950	DBIMBGAPKBZOSX-UHFFFAOYSA-N	563.742	3.128	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260751031	PKESUJSCJCGMBH-GOSISDBHSA-N	510.056	3.365	0	40	KGAB	
CCOC(=O)COc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	409042103	BJCDMSQEFJHUCD-QFYGQVNBSA-N	717.591	3.453	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409049224	YIZCQYOEEVSTDT-VVNKCDPRSA-N	568.648	3.317	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C3/C(=O)N(CC)c4ccccc43)c2=O)=N1	409144448	LEPHUACMXBMFBB-UVDRRRQGSA-N	531.634	3.324	0	40	KGAB	
Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)cc1	409366029	YOGBETVZIWDEOE-UHFFFAOYSA-N	521.384	3.389	0	40	KGAB	
COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccccc2)ccc1OC(C)=O	409377752	JQWKCZKUPFHDFA-CLJLJLNGSA-N	609.540	3.029	0	40	KGAB	
COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21	2068172	QTQVIERYYHKCCU-FBIZOPLVSA-N	505.162	3.065	0	40	KGAB	
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4cccs4)c(=O)n32)ccc1OC(C)=O	2671816	HMODNIWUUDMENF-VVOOWDFBSA-N	526.636	3.430	0	40	KGAB	
CCN(C(=O)CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)[C@H]1CCS(=O)(=O)C1	5987723	KZVULCJEXFSJJZ-QUYZQLMHSA-N	539.582	3.394	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1	10330904	KUJLJKLJSNKEQO-HNNXBMFYSA-N	518.057	3.172	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	13146522	LRCAGVLDABMQDI-UHFFFAOYSA-N	520.655	3.247	0	40	KGAB	
C[C@@H]1CCc2c(sc(NC(=O)c3cc4ccccc4oc3=O)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1	13777224	BDTNUETXZNGJHY-UKRRQHHQSA-N	500.598	3.149	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C(=O)NC4CCCCC4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)c1	33939844	YWMHZVGITHZNFN-HXSDQTBESA-N	507.631	3.298	0	40	KGAB	
COc1ccc([C@@H](CC(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2ccc3c(c2)OCO3)NC(=O)c2ccco2)cc1OC	100341132	KDKJLWVNJQJMQT-XZOQPEGZSA-N	593.633	3.211	0	40	KGAB	
Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)CC2=O)cc1	103057481	YCUBEZISSHAKRQ-SFHVURJKSA-N	534.034	3.358	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl	103097964	NRGSKKFNHWHLNF-UHFFFAOYSA-N	622.121	3.290	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222535096	NXHNUMXFRQHHCF-OAQYLSRUSA-N	538.066	3.209	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O	222875063	NQYNNHCYMUBWNR-SANMLTNESA-N	513.594	3.458	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223112118	VBQSNGMRELOYKT-FQEVSTJZSA-N	519.664	3.112	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223621854	ZTBLPCFPLCUTPX-JOCHJYFZSA-N	529.659	3.342	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223937010	TXSFIUMSMJQECU-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
Cc1cc(C)cc(N(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)S(C)(=O)=O)c1	224488647	XNYGWSWMJZKWGS-UHFFFAOYSA-N	601.747	3.099	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260733846	KWVKBPMIMJSGIS-MRXNPFEDSA-N	514.019	3.196	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1OC	260941449	ORXINVGVPBAACQ-GOSISDBHSA-N	584.533	3.422	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	261032894	XMAKALUDURQFOQ-XXBNENTESA-N	547.674	3.302	0	40	KGAB	
O=C(O)COc1c(I)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1I	408769118	OIGAUOMRHWAPMF-AUWJEWJLSA-N	604.163	3.130	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408836220	ZMWXSZTVTLNGDJ-BLJGQIRFSA-N	536.606	3.049	0	40	KGAB	
O=C(O)c1ccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)cc2I)cc1	409130847	WRIMSZBYSZNWKV-UDWIEESQSA-N	608.410	3.464	0	40	KGAB	
COCC(=O)N1CCN(Cc2cccc(OCCCN3CCCCCC3=O)c2)C[C@@](O)(COc2ccc(F)c(F)c2)C1	585274682	MAXLTMIPUBTVEB-HKBQPEDESA-N	589.680	3.237	0	40	KGAB	
Cc1c(C(=O)N2CCC3(CCCCOCCCNC(=O)[C@H](C)NC3=O)CC2)cccc1N1CCCCC1	643564085	FVEGHMKKEIKROX-QHCPKHFHSA-N	512.695	3.419	0	40	KGAB	
O=C(C1CCCCCC1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643577869	HBCKYAUCBOITLQ-IZZNHLLZSA-N	515.695	3.302	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	687953	MZBQCTDEXANSBN-DPWKNNTCSA-N	503.374	3.162	0	40	KGAB	
COc1cc2c(cc1OC)[C@@H]1CC3(C[C@H]4c5cc(OC)c(OC)cc5CCN4C[C@@H]3CO)[C@H](CO)CN1CC2	4972687	QJHZBKCUEXKPSQ-BRRXSZCWSA-N	538.685	3.230	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	8445321	XPPIPUBTYDZEFN-FAUWUSJQSA-N	618.506	3.008	0	40	KGAB	
O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(F)cc2)c1=O)NCCc1ccccc1	9617140	QRQXJCFWXIRNSS-UHFFFAOYSA-N	516.573	3.470	0	40	KGAB	
CCN(C[C@@H](O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1	9804760	LUOYHXGKKXAMDQ-OAQYLSRUSA-N	518.657	3.271	0	40	KGAB	
COc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	12485768	YTKBVOLFLZTIHY-OZXSUGGESA-N	505.571	3.083	0	40	KGAB	
O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCCN2CCOCC2)cc1)N1CCOCC1	13142521	NKLDKNRLVUDMKD-RQZHXJHFSA-N	528.700	3.192	0	40	KGAB	
COc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccccc2)cc1OC	16227487	ZWNVBAQYYFBRCR-UHFFFAOYSA-N	513.591	3.387	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1	59852167	NXIQMLMOBDZBBT-UHFFFAOYSA-N	538.047	3.086	0	40	KGAB	
CCCn1cc(C(=O)N2CCC(C)CC2)c(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)n1	67337029	SCCXQZRAAQJUNG-UHFFFAOYSA-N	503.669	3.075	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1	100272837	MOXAVXYPNOIKAO-WMZHIEFXSA-N	537.642	3.133	0	40	KGAB	
O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)c1cccc(S(=O)(=O)N2CCOCC2)c1	103113513	HLELUSBGUGNZRB-QHCPKHFHSA-N	558.012	3.489	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222523511	BRCMFVYLDJCLDT-NRFANRHFSA-N	540.082	3.455	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222635266	PBUAZURTICMDTQ-HSZRJFAPSA-N	584.492	3.370	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC)cc1	223162012	ZAXBYJPTXLIDIK-SANMLTNESA-N	525.646	3.443	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCC2)cc1	223811858	QUNUHTHMXGQRPM-FQEVSTJZSA-N	518.655	3.223	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224024249	RDFWQMBSJVBMPW-HSZRJFAPSA-N	529.659	3.344	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224346961	XNJCVYBNTRGUOY-NRFANRHFSA-N	518.035	3.351	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224381064	DGWZJMPRCJBKFT-XMMPIXPASA-N	519.639	3.467	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224542821	STAOFZZXSHDABH-JOCHJYFZSA-N	517.648	3.151	0	40	KGAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225313691	YASMESIYRDLFKV-HSZRJFAPSA-N	527.643	3.096	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225663225	YJQMBFOLVWWGCR-NRFANRHFSA-N	503.665	3.492	0	40	KGAB	
CC(=O)O[C@@H](CC(=O)O)[C@@]1(C)[C@H](C(C)(C)O)CC(=O)[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]312	238733501	ZIKZPLSIAVHITA-WNGDLQANSA-N	532.586	3.210	0	40	KGAB	biogenic,in-vitro
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@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	257132617	ZDZOTLJHXYCWBA-TZMKNEPISA-N	807.890	3.260	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)Cc2ccccc2)cc1	260749357	UYUJHERGZDBYKU-RUZDIDTESA-N	524.595	3.243	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1	260856062	JIUNEJUDFVDQBS-OAHLLOKOSA-N	500.448	3.485	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260896391	MYSLQPHZNOMJSR-OAQYLSRUSA-N	503.665	3.083	0	40	KGAB	
COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)c1	408657909	PXBVZEWOIHEMPR-AWEZNQCLSA-N	568.808	3.103	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408945235	NHCJPECTEMMGDK-XQJRBFNUSA-N	514.987	3.087	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(OC)cc(OC)cc3OC)c(=O)n2[C@@H]1c1ccccc1OC	409083505	BEAKZBVSGWHXOJ-OCEWKHMESA-N	551.665	3.138	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@H]1c1cccc(OC)c1	409095587	DCIYDPLJLOGLOV-FOYGFLCZSA-N	564.645	3.355	0	40	KGAB	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C3\C(=O)N(C)c4ccccc43)c2=O)=N1	409118682	QIOQINWAGJSSDN-SADKCHQCSA-N	507.999	3.187	0	40	KGAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NC4CC4)c4ccccc34)N(CC(=O)OC)C2=S)cc1	409135769	ZWHODIOIHWFORQ-OYKKKHCWSA-N	532.622	3.466	0	40	KGAB	
CC(=O)N1CCN(Cc2ccc(OCCCn3cc(C)ccc3=O)cc2)C[C@](O)(COc2ccc(C)cc2)C1	585280642	QPDHCCPGKUENPN-WJOKGBTCSA-N	533.669	3.408	0	40	KGAB	
CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccc(C)n(C)c3=O)CCO2)C1=O	643556449	MMPPWAMLYXFZAL-GDLZYMKVSA-N	509.647	3.339	0	40	KGAB	
CC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cccc(-n3cnnc3)c2)CC(=O)N1	643556469	LHZPTUNBCDVMBY-QFIPXVFZSA-N	553.063	3.496	0	40	KGAB	
Cc1nn(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)C1	643559513	NMSCTIDBNHTGKS-RUZDIDTESA-N	585.771	3.050	0	40	KGAB	
COC(=O)C1=c2s/c(=C/c3ccc(C)cc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@H]1c1ccc(C)cc1	1773353	FIQCHKMDYGMAHF-ICBIFTLVSA-N	558.681	3.035	0	40	KGAB	
O=C(Cc1ccccc1)N[C@@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	2140380	SCCKZWQXJMVFBP-FTRWYGJKSA-N	513.878	3.197	0	40	KGAB	biogenic
CCN(c1ccc(OCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccccc1	3247902	DGDPJCKYKHEVND-UHFFFAOYSA-N	512.540	3.191	0	40	KGAB	
CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCC)cc(=O)c34)OC(=O)[C@@H](N)CCCCN)cccc2o1	3914388	NGJJDHCBOKNREV-FQEVSTJZSA-N	652.653	3.079	0	40	KGAB	investigational
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc3ncccc3c2)cc1OC	6162719	GEFCYDXZWGUNIU-UQBPGWFLSA-N	590.662	3.073	0	40	KGAB	
Cc1ccccc1Nc1nc(N)nc(CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)n1	12539111	VOGMFPOARLNECK-UHFFFAOYSA-N	518.647	3.230	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)cc3)n2)cc1	12706135	NTSCEKZIJASDDO-WEWMWRJBSA-N	532.645	3.001	0	40	KGAB	
Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2cccs2)c1	12711291	MGVCQCUWNGZIAD-UZLBHIALSA-N	513.645	3.186	0	40	KGAB	
CC[C@@H](NC(=O)Cc1c(C)c2ccc(OC)c(C)c2oc1=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)O	12882837	UOBJQMIMYDLHEC-NHCUHLMSSA-N	528.989	3.321	0	40	KGAB	biogenic
CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1	13145542	BNLPXCHEXAVRTE-UHFFFAOYSA-N	510.682	3.066	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4cccc(OC)c4)CC3)cc2c1	22866438	GSFMBFOEZGFOKP-LSYYVWMOSA-N	543.672	3.172	0	40	KGAB	
CC[C@@H](C)NC(=O)c1ccc2c(=O)n(C)c3nnc(SCC(=O)Nc4cccc(C(C)=O)c4)n3c2c1	32986339	DAFZTHDQRCHXQW-CQSZACIVSA-N	506.588	3.043	0	40	KGAB	
Cc1nn(C)cc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1	33356874	MDEMMYCIEKPEPM-SANMLTNESA-N	549.653	3.096	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)cc2c1	57643474	ABGWYINNMNDQFP-UHFFFAOYSA-N	514.542	3.486	0	40	KGAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1	59838226	RQCJLVTZTNPDKF-VWLOTQADSA-N	562.113	3.331	0	40	KGAB	
COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1	66136413	WXMDRPOKIZIDCB-UHFFFAOYSA-N	540.617	3.056	0	40	KGAB	
COC(=O)c1cc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc(C(=O)OC)c1	95929392	VJZTZSKADUFFQB-HSZRJFAPSA-N	500.511	3.221	0	40	KGAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1	100337354	TXXYVIICAHZBMC-SVEHJYQDSA-N	584.633	3.246	0	40	KGAB	
COCCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)NCCc1ccc(S(N)(=O)=O)cc1	103130976	OKYOLBCUJZPRSY-UHFFFAOYSA-N	581.720	3.269	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](n2nc(/C=C/c3ccccc3)c(=O)n(-c3ccccc3)c2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	150388931	YKNLPMQYIFSETN-WDLXKSPASA-N	637.667	3.189	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222533478	CMBADDDORSGJJV-HXUWFJFHSA-N	524.039	3.167	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(Cl)cc2)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	222778634	FYZDIQFEVWDRMA-JOCHJYFZSA-N	616.136	3.482	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	223400901	HGYKPHMIZGYEEI-DEOSSOPVSA-N	503.665	3.412	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223579438	FHLFPKKMBALBKO-JOCHJYFZSA-N	519.664	3.194	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	224002519	BWPUHQLUDDEHLR-HSZRJFAPSA-N	503.665	3.493	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224062384	JHWKDGQORXMVPE-XMMPIXPASA-N	520.671	3.205	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	224720583	CEGWRDUMCLNXJI-UHFFFAOYSA-N	599.706	3.065	0	40	KGAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225067699	ICTXKFJMRYVULF-NRFANRHFSA-N	503.665	3.227	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225174728	XIWZBXZYUGYSEF-JOCHJYFZSA-N	519.664	3.112	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225571862	LFVGPZCIPWKQGD-DENIHFKCSA-N	517.648	3.212	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O	260757938	SIAZDZPYXZPMDM-JOCHJYFZSA-N	503.665	3.492	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	261004993	FWFQMVRHUKNMIW-RBUKOAKNSA-N	507.628	3.322	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	408601679	BEWQEGUJMXTQTP-UHFFFAOYSA-N	500.504	3.233	0	40	KGAB	
Cc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)CC1=O	408664246	YYJHPJPXPICNNY-MRXNPFEDSA-N	502.365	3.050	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1	408714327	OKNVMWHVPIOVKZ-UHFFFAOYSA-N	576.524	3.195	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)cc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409041177	ZNRMWAIVSXZMHX-AOLPSBPOSA-N	662.502	3.353	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(COCCOC)cc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643584546	DDMPMMQMUBYASU-ACHIHNKUSA-N	658.796	3.403	0	40	KGAB	
COc1ccc(CC(=O)N2CC[C@]3(c4ccccc4)CCc4nnc(C(=O)NC5CC5)n4C[C@H]23)cc1F	1565553546	CRWIUSNGJMPDBL-FIPFOOKPSA-N	503.578	3.046	0	40	KGAB	
CCOC(=O)c1sc(NC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)c(C(=O)OCC)c1C	2660858	MTXZBHWSSVINIC-RZFZLAGVSA-N	507.609	3.485	0	40	KGAB	
CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccncc1	9409811	BXKKHYLPBISUNW-QHWMMSMNSA-N	500.624	3.474	0	40	KGAB	
CCOC(=O)c1ccc(-c2ccc(/C=c3\sc4nc(=O)c(Cc5ccc(OC)cc5)nn4c3=O)o2)cc1	9462158	RHTHHRDHDMWNHK-HAHDFKILSA-N	515.547	3.095	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CCN(c4cccc(Cl)c4)CC3)cc2c1	20082348	IGAXRVVYEWOBRV-XMMPIXPASA-N	508.026	3.288	0	40	KGAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O	22533510	XLYMFQGCHCVVOC-FQEVSTJZSA-N	506.581	3.205	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl	59929555	MBGRJMMLFMRECK-DEOSSOPVSA-N	572.083	3.311	0	40	KGAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)n2-c2ccccc2OC)cc1	97957483	LPOOBGSPHOGJMI-UHFFFAOYSA-N	539.643	3.034	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)OCC(=O)c1ccccc1	102805813	FLGUSIZTJGBZSZ-WTVVBQEXSA-N	624.735	3.035	0	40	KGAB	biogenic
CCCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=CC=NN4[C@H](C(=O)c4ccc(OC(C)=O)cc4)[C@@H]3C2=O)cc1	103122693	NRTHGKVIDOLOJW-JBXUNAHCSA-N	529.549	3.166	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222533555	ANJDAFJQJZVUJT-DEOSSOPVSA-N	532.037	3.486	0	40	KGAB	
Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)cc2)c1	222692624	LFUZKRHDPDHNEO-UHFFFAOYSA-N	517.629	3.372	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222845301	UWCTXKWIYHCTNI-NRFANRHFSA-N	569.680	3.379	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223166697	PPDOIWXTAIAURB-LJQANCHMSA-N	530.872	3.422	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223672089	FMQKBLOEENMNAV-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223921788	IOZJFUKVWFSDKJ-GOSISDBHSA-N	524.481	3.322	0	40	KGAB	
CCOc1ccc(N(CCCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1	224412348	FYVGNJREWRGHFY-UHFFFAOYSA-N	567.730	3.001	0	40	KGAB	
CCOC(=O)C1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4cc(OC)ccc4OC)CC3)cc2)CC1	226079484	NHTOLLLTXJMODP-UHFFFAOYSA-N	516.616	3.338	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	260962892	LJHNDWSFVSCBGC-JPYJTQIMSA-N	507.628	3.322	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(I)c1OCc1cccc(F)c1	408589601	DZJSWWJWICGDID-LZYBPNLTSA-N	540.285	3.385	0	40	KGAB	
CN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)O)c(I)c2)C1=O	408777715	GVFLAGSPIURKHV-RUDMXATFSA-N	545.092	3.025	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)ccc1OC	408956193	ZCCGYPAIGXQYJY-VVOOWDFBSA-N	529.014	3.478	0	40	KGAB	
COc1ccc(OC)c([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)c1	409022495	BUXJRQZNBUXLTR-NAKOXYSUSA-N	574.659	3.195	0	40	KGAB	
CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C1=O	409044063	ARNKOHWYCMJIOT-VZUCSPMQSA-N	570.155	3.117	0	40	KGAB	
CCc1nccn1CCOc1ccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(F)cc3)C2)cc1OC	2037931622	DOZXEAOKMAOEAR-LJAQVGFWSA-N	540.636	3.146	0	40	KGAB	
Cc1ccc(C)c(-n2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc3sc(C)c(C)c3c2=O)c1	3377445	BTTONUBAFSPTTJ-QGZVFWFLSA-N	505.687	3.418	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	6227327	KJDIKYQRIADKML-SKTWIKFTSA-N	503.374	3.162	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(CC)cc2)cc1	6822207	YMSVEGYIFBCYTC-XUZZJYLKSA-N	551.669	3.469	0	40	KGAB	
CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(OC)c3)c(=O)n21	8452473	GEJOEPAMWOJERN-WPUHHHFCSA-N	596.658	3.068	0	40	KGAB	
C[C@@H](Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	12568390	JZGUMUIJEOWSJG-CYBMUJFWSA-N	501.590	3.291	0	40	KGAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	13714844	CHPICESVEBURKQ-HXUWFJFHSA-N	500.042	3.308	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)N[C@H](C(=O)O)C(C)C	15959255	KNIMEWWMESSRKF-GETZDKOCSA-N	530.625	3.394	0	40	KGAB	biogenic
Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2NCCCN2CCOCC2)cc1	20463259	VSXFKEBDHLWGLU-UHFFFAOYSA-N	521.686	3.251	0	40	KGAB	
O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F)Nc1ccc(Br)cc1	59671399	OGTLUUXAAJEMGM-RDJZCZTQSA-N	516.389	3.441	0	40	KGAB	
CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(s/c(=C\c4ccc(Br)cc4)c3=O)=N[C@@]12c1ccccc1	97968613	HEZFZRZDWSGYCE-LUXHZTLPSA-N	560.477	3.381	0	40	KGAB	
O=C(NCc1ccccc1)[C@H]1N(Cc2cccs2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@@]21O3	100431470	LQXVQUQYORGGFS-STSWTCBMSA-N	517.582	3.493	0	40	KGAB	
CCOc1ccc(NC(=O)COC(=O)CN2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(OCC)cc4)cc3C2=O)cc1	101089787	PNZBVMWYMBMDCB-UHFFFAOYSA-N	603.584	3.057	0	40	KGAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N([C@@H](CC(C)C)C(=O)O)C(=O)[C@H]12	101175411	QJRMZLCPMQNOGY-HRBXHYLISA-N	528.652	3.418	0	40	KGAB	
Cc1ccc(S(=O)(=O)CCc2nc(S(=O)(=O)c3ccc(C)cc3)c(NCCCN3CCOCC3)o2)cc1	102431602	XHSJUOFAJLYFPK-UHFFFAOYSA-N	547.699	3.275	0	40	KGAB	
O=C(O)/C=C/C(=O)Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)c1	113561217	KDEZKPLUOVWUAU-ROJDOSBLSA-N	522.320	3.295	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(OC(C)C)cc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170621339	USEQJURBTPVLOL-GKFQJYPJSA-N	616.616	3.067	0	40	KGAB	
CC[C@H](C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC)N(c1cccc(Cl)c1)S(C)(=O)=O	215909417	XDMLVAUVWJEIDY-HXUWFJFHSA-N	530.068	3.316	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223222079	GOUYRZVFDLBBMN-DEOSSOPVSA-N	555.628	3.346	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223610313	WVAOAJVLGBIXAY-DEOSSOPVSA-N	531.675	3.386	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	224001446	RFTPOPBHQZYHOW-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CCOc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	224206467	YEGBXLGVIUJJJX-UHFFFAOYSA-N	575.709	3.035	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(C(F)(F)F)ccc1Cl	224291350	SAKMIOCBTUKGKN-UHFFFAOYSA-N	584.038	3.105	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224659066	VBMSWUVDBAHZII-IBGZPJMESA-N	521.083	3.429	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224953131	SMIIVLRSTNXUBE-HSZRJFAPSA-N	533.691	3.092	0	40	KGAB	
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)[C@H](OC(C)=O)C[C@]54O)C3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1OC(C)=O	257347080	RRCWJIXGWABFDZ-TZSJHRJUSA-N	965.052	3.330	0	40	KGAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2C)cc(C(=O)OC)c1	408674676	FGLOEHXHPQZTKP-UHFFFAOYSA-N	542.566	3.395	0	40	KGAB	
CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408686432	SKPASYFGCCZUEN-OHUKFJGISA-N	509.784	3.416	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	408714052	HKXINHXNKYNAID-HFZDXXHNSA-N	535.622	3.332	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	408838559	XZDRPGPHZNZZNZ-RZXXJPOTSA-N	557.422	3.268	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(OC)c(OCC(=O)OC)cc4Br)c(=O)n32)cc1OCC	408951619	URZXVPPSUKHEJH-HJUDQDPUSA-N	661.527	3.138	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409115051	JUOSUZSJFOELCP-RBXKPUFLSA-N	593.702	3.063	0	40	KGAB	
O=C(CN1C(=O)N/C(=C/c2cc(I)c(O)c(I)c2)C1=O)Nc1ccccc1F	409208361	AYKKZEFZEOQQGD-VGOFMYFVSA-N	607.117	3.272	0	40	KGAB	
C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)CC3CCN(S(C)(=O)=O)CC3)CC2)CN(C)C1=O	643563820	YKNSUIGBBJBRGJ-JOCHJYFZSA-N	533.735	3.309	0	40	KGAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccc(F)cc2)CC(=O)N[C@H](CC(C)C)C(=O)N1C	643583912	FQOBNIUQIWZPGD-DOEKTCAHSA-N	582.717	3.470	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1ccccc1	2049484	SOPNUILPUGLVST-FXZFNGGHSA-N	540.597	3.399	0	40	KGAB	
CCOC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)NC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O	5014872	NAXWXHXWQPYTQE-PKTZIBPZSA-N	523.586	3.062	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc3ncccc3c2)c1N	6446190	RRDCEVKOQCWMNO-HYBUGGRVSA-N	544.637	3.051	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2	6462090	KLXIFIVSXVMELZ-OAQYLSRUSA-N	539.614	3.254	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	6973871	KOYXYYILDXRILK-QFIPXVFZSA-N	525.606	3.414	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)cc3Br)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	8424780	PXYMBGQZYVOYJO-YLVTVWEBSA-N	589.464	3.292	0	40	KGAB	
COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)c1	8677457	RPDGLMBDUGWSLJ-UHFFFAOYSA-N	512.540	3.316	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)CC1	9673544	HZTUEHSALFEDPZ-UHFFFAOYSA-N	522.609	3.383	0	40	KGAB	
CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)NCCCN3CCN(c4ccccc4F)CC3)nnc12	9968923	MHRVMSXMNKIXST-UHFFFAOYSA-N	533.652	3.100	0	40	KGAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1	12473547	SJBLYQAFDBIGMY-OAQYLSRUSA-N	511.579	3.419	0	40	KGAB	
CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)N4CCN(c5ccccc5)CC4)cc3C2=O)cc1	12532368	KBEDYFOPSFAMMH-UHFFFAOYSA-N	513.550	3.392	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCCCOC	12887476	OPGBRKUVCJTXEJ-KJPXCWHJSA-N	502.615	3.321	0	40	KGAB	biogenic
Cc1cc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2cc1C	19940827	LDOVJNWIMILZOF-BVAGGSTKSA-N	517.609	3.361	0	40	KGAB	
O=C(O)CC[C@H]1N[C@@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12	29749048	HKAUWMMVQGDEAJ-HTMWJQMTSA-N	527.552	3.206	0	40	KGAB	
C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1	98208062	OJTJLEFGCNYTBQ-RBDMOPTHSA-N	533.638	3.118	0	40	KGAB	in-vitro
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)cc1OC	100335750	BWDNKADTLLMLJV-UKPGIYTDSA-N	615.643	3.450	0	40	KGAB	
Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)CC2)cc1	216487838	AUESUJSUUPZISF-UHFFFAOYSA-N	557.698	3.383	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223022251	GDFMPWKVXGVONA-WJOKGBTCSA-N	606.789	3.006	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223708152	SUKVOGYBNQTVJY-AWEZNQCLSA-N	504.411	3.452	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NCC(C)C)cc1	224195907	YGBNCLOXIRUYKJ-QHCPKHFHSA-N	516.708	3.414	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224530883	VMJSJBZADKBSLO-QFIPXVFZSA-N	519.664	3.049	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	224828926	AGKINGKVSKFASG-IBGZPJMESA-N	549.665	3.475	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224926623	LKODOOROXNHARN-HSZRJFAPSA-N	507.628	3.180	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225386298	STBQVLGXKODXQM-DEOSSOPVSA-N	561.701	3.346	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225405744	XXWZLLLIYVLDPD-QFIPXVFZSA-N	601.507	3.399	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	260802596	PNMQOHDUYZQDTJ-HXUWFJFHSA-N	559.685	3.099	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	260913976	GCDDZYNZCBGPAA-MOPGFXCFSA-N	585.508	3.432	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409080246	MKGRQXINWCEWRH-IOKRJLGCSA-N	558.454	3.363	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409107986	TYZMODPOHJUFDY-YSSBIZNGSA-N	564.645	3.350	0	40	KGAB	
Cn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	409365182	XUBFMNLUXMVXDC-VAWYXSNFSA-N	511.051	3.239	0	40	KGAB	
CCOc1cccc(C(=O)N2CCCCC3(CCN(Cc4ccccn4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)c1	643579016	OPWONACBOYJZJK-RRPNLBNLSA-N	539.673	3.044	0	40	KGAB	
CC(C)c1ccc(OCCNC(=O)[C@@H]2CCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)cc1	643580705	RUJSNUHNDCMHPW-KYJUHHDHSA-N	630.742	3.168	0	40	KGAB	
COc1ccc(CNC(=O)C[C@H]2N=C3c4ccccc4N=C(SCc4cc(=O)n5ccccc5n4)N3C2=O)cc1	2968423	SPSQNUBLCUOKIU-HSZRJFAPSA-N	552.616	3.302	0	40	KGAB	
CCOC(=O)CNC(=O)[C@@H](CSCc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C	5707236	JQCSDVAJWWQABJ-VWNXMTODSA-N	529.659	3.035	0	40	KGAB	
CCOC(=O)CN(C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N(CC)CC)cc2)o1)c1ccccc1	6511998	VYVJKXWJBPTKFH-UHFFFAOYSA-N	532.644	3.456	0	40	KGAB	
CC(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	8952719	RMLQDOVGEFRCIP-DXIQSLLYSA-N	502.656	3.156	0	40	KGAB	biogenic
O=C(NC[C@H]1CCCO1)[C@H](c1cccs1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCC1	12471129	IXVNMHKBGZUMBO-UTKZUKDTSA-N	500.650	3.271	0	40	KGAB	
Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccco2)c1	12482159	VZZYOWWZBLPNOQ-AJTFRIOCSA-N	501.587	3.441	0	40	KGAB	
C[C@H](OC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)c1)C(=O)NC(N)=O	13130271	RVSCHSQEOZAINN-INIZCTEOSA-N	515.975	3.476	0	40	KGAB	
CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1	13163970	SWBHXMHXOWJSNK-UHFFFAOYSA-N	508.618	3.457	0	40	KGAB	
CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)ccc1OC	13679111	JBJJLYYFESTYNI-UHFFFAOYSA-N	503.602	3.273	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2cc(Cl)ccc2C)CC1	19973007	WUCCOYPXKWHVKN-XMMPIXPASA-N	508.026	3.343	0	40	KGAB	
COC(=O)c1ccc2c(=O)n(CCC(=O)NCC3CCN(Cc4ccccc4F)CC3)c(S)nc2c1	32959243	WWJCIXAMIYUKMX-UHFFFAOYSA-N	512.607	3.029	0	40	KGAB	
CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccc(Br)cc1	64775078	GHOXCCDJOXLYQL-UHFFFAOYSA-N	514.355	3.277	0	40	KGAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc(C(=O)OC)c1	101161097	SZBULODHCSDODM-SPDQCEQOSA-N	544.969	3.026	0	40	KGAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N([C@@H](CC(C)C)C(=O)O)C(=O)[C@@H]12	101175415	QJRMZLCPMQNOGY-FVGSKUNMSA-N	528.652	3.418	0	40	KGAB	
CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4cc(C(F)(F)F)ccc4N4CCN(CCO)C[C@@H]43)C2=O)cc1	101391626	BTODOKUVNWTBCC-ZEQKJWHPSA-N	530.547	3.330	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223946419	UVYVAMIOAUOBFV-GOSISDBHSA-N	524.481	3.467	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224643905	QQMJMWBAKACQDL-QHCPKHFHSA-N	533.691	3.358	0	40	KGAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	224715172	PFCDZCQHUGATPD-SFHVURJKSA-N	524.481	3.465	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225531938	AHUCFKMXSPJHQV-AREMUKBSSA-N	553.681	3.164	0	40	KGAB	
COc1cccc(-c2noc(CN(C)C(=O)CCc3cc(S(=O)(=O)N4CCCC4)ccc3OC)n2)c1	225548095	NECIAOYKGOKIAS-UHFFFAOYSA-N	514.604	3.130	0	40	KGAB	
CC(C)=CCC[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C[C@@H]21	257296118	RBILBPSJNIHAMM-IDVWVXSTSA-N	619.752	3.466	0	40	KGAB	
Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)c1	408653119	ICBWPUMSHNCFDK-KRWDZBQOSA-N	502.365	3.050	0	40	KGAB	
COCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	408679487	MHUXLRGJZBUNMC-UHFFFAOYSA-N	512.003	3.036	0	40	KGAB	
COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc2c(cc1Br)OCO2	409063654	ASWMNHMIVXSJQF-APSNUPSMSA-N	505.346	3.334	0	40	KGAB	
Cc1cc(OCCNC(=O)[C@@H]2CCC(=O)N[C@H](CC(C)C)C(=O)N(C)CCOc3ccccc3C(=O)N2)ccc1Cl	643579705	BJCATCHRSITOEU-LOSJGSFVSA-N	587.117	3.104	0	40	KGAB	
CCC(=O)Nc1cc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)ccc1C	6088615	LUKCYPDBRURAKE-UHFFFAOYSA-N	502.622	3.241	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N	6462215	QFKPEOKYFPQDPL-QFIPXVFZSA-N	553.641	3.250	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc5c(c4)n(C)c(=O)n5C)c(=O)n32)cc1	8399350	HDKIKAKAJLOIQH-ABBNRAPFSA-N	565.655	3.073	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)cc2)CC1	9968853	ILEYXRVVSLXICU-UHFFFAOYSA-N	510.012	3.153	0	40	KGAB	
O=C(CN(Cc1ccco1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCC2)cc1)Nc1ccccc1	13496959	CRERECIBXIEPKP-UHFFFAOYSA-N	517.629	3.330	0	40	KGAB	
Cc1cc(I)ccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1	20453459	RRNLYRPVILGHGT-MRXNPFEDSA-N	506.749	3.419	0	40	KGAB	
CC(C)Cn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(SCC(=O)NCc3ccccc3)nnc12	33256677	XMGJLTGQUFMFEJ-UHFFFAOYSA-N	506.632	3.247	0	40	KGAB	
O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccccc2)c1=O)NCc1cccs1	35377707	LQYJSDGUCZFDJF-UHFFFAOYSA-N	504.612	3.028	0	40	KGAB	
O=C(Nc1nccs1)[C@@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1	36569419	OALKABJCVDUUCZ-JOCHJYFZSA-N	502.600	3.342	0	40	KGAB	
COc1cc2cc(CN(Cc3ccc(C)cc3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2cc1OC	57640412	XNNBUGCKBYJDJR-JOCHJYFZSA-N	504.591	3.222	0	40	KGAB	
CCCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2)[C@H](C(=O)OCCC)S1(=O)=O	73242085	BAQKNEIUYUJSDG-YCAMKHIRSA-N	519.616	3.148	0	40	KGAB	
Cc1ccccc1-n1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1-c1cccnc1	103086389	SEXPGIUPUNYPDD-UHFFFAOYSA-N	550.666	3.389	0	40	KGAB	
COC(=O)c1cc(NC(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)cc(C(=O)OC)c1	103098470	KMMVPLLUOZJOPU-UHFFFAOYSA-N	562.503	3.134	0	40	KGAB	
CCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1	103101647	OEIWWXBPEWFNQK-HNNXBMFYSA-N	525.421	3.216	0	40	KGAB	
COc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OCc1ccccc1	103136141	KEYRDJMXTHTHOJ-FQEVSTJZSA-N	554.621	3.479	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)cc(Cl)c3)S(C)(=O)=O)cc2)n1	140115485	GYWBWBULARFIDW-UHFFFAOYSA-N	544.442	3.297	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223262885	IBSWGXLPIBJTLY-IBGZPJMESA-N	504.411	3.452	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223882561	FWHPDBLOBGDQKY-IBGZPJMESA-N	507.628	3.324	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224255730	MZRQOVIOXFNRTB-SFHVURJKSA-N	540.082	3.313	0	40	KGAB	
CCOc1ccccc1N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O	224412272	ZDSLBLDTNMEPGA-UHFFFAOYSA-N	567.730	3.001	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225219832	UHQQYIRMQOAHDQ-GOSISDBHSA-N	582.517	3.320	0	40	KGAB	
C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@@H]1[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=C4[C@@]1(C)[C@H]3O	253529686	LTVCFOSNIVVOBK-UCCMXMBRSA-N	618.808	3.042	0	40	KGAB	biogenic,in-vitro
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260874356	LSLAZBONMZQVAY-QGZVFWFLSA-N	540.480	3.166	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	260967109	LUXAYCLWOYNHIK-MSOLQXFVSA-N	510.056	3.301	0	40	KGAB	
COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1	408676023	CNNCNNNQGWPLBZ-CWZLYDKRSA-N	538.556	3.236	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccc(C)c2C)cc1	409025999	DBNMXBGSWMLWRZ-UHFFFAOYSA-N	557.694	3.467	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCCn3cc(C)cn3)c(OC)c2)C[C@@](O)(COc2ccc(F)c(F)c2)C1	585279913	HGRBGKUEMBPPNN-PMERELPUSA-N	588.652	3.048	0	40	KGAB	
Cc1nc(CCC(=O)NCCN2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)cc([C@@H]2CCCN2S(C)(=O)=O)n1	643561331	FVSMPZFLFCPTEM-PMERELPUSA-N	654.878	3.324	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccccc2CN2CCOCC2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643584474	BGQLJOUZTKZVSO-LQJZCPKCSA-N	669.823	3.072	0	40	KGAB	
O=C(CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccc(OC(F)F)cc1	2037879648	JAMAGMLUGBPNKU-NDEPHWFRSA-N	542.583	3.194	0	40	KGAB	
CCN(CC)CCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@H](C(=O)NC1CCCC1)c1ccco1	6511215	LIYSPRLGQNTXMK-MHZLTWQESA-N	567.691	3.311	0	40	KGAB	
COc1ccc(NC(=O)[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C(C)C)cc1OC	9424207	PUBFPKMFKOUQSG-DEOSSOPVSA-N	517.648	3.192	0	40	KGAB	
CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)OCC)CC2)sc2c1CCN(Cc1ccccc1)C2	14162779	WIRZPYIJFADDLQ-UHFFFAOYSA-N	514.648	3.196	0	40	KGAB	
COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3OC)cc2)cc1	20453076	JHNJPXKOGLRULL-UHFFFAOYSA-N	520.585	3.233	0	40	KGAB	
CCN(C(=O)CSc1nc2ccccc2n1CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	32911104	BHEZBKRCAZGOHJ-UHFFFAOYSA-N	506.632	3.318	0	40	KGAB	
COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c(OC)c1OC	38152766	ZTXMZYMHSUHPTM-UHFFFAOYSA-N	539.654	3.496	0	40	KGAB	
O=C(C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)N1CCN(c2ccc(F)cc2)CC1	44847004	FEZZUPVBZDTHNE-UHFFFAOYSA-N	524.456	3.479	0	40	KGAB	
NS(=O)(=O)c1ccc(CNC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1	59837717	OGPDFPCFIIDPCT-UHFFFAOYSA-N	560.456	3.287	0	40	KGAB	
CCc1c(N(C=O)c2ccccn2)ccc2c1N([C@@H](C)C(=O)O)[C@H](CNc1ccc(C(=N)N)cc1)N2C	66055290	HCXMGQPUAJUIRZ-BXKMTCNYSA-N	501.591	3.390	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)cc1	100335244	JUJIOUIDZLJFSS-RCRUUEGKSA-N	585.617	3.441	0	40	KGAB	
O=C(CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Br)cc2F)c1=O)NCc1ccco1	100852583	VQPWKIUBODLMGD-UHFFFAOYSA-N	543.349	3.003	0	40	KGAB	
COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(/C=C/CO)cc4[C@H]3CO)cc2OC)ccc1O	103282012	LCXGTSCVCJANHX-BVTOZUDXSA-N	584.618	3.115	0	40	KGAB	biogenic
COc1ccc(CCNC(=O)CSc2nc3cc4c(cc3c(=O)n2CCCC(=O)NCc2ccc3c(c2)OCO3)OCO4)cc1OC	150429698	YLTYJHJFAZIRJI-UHFFFAOYSA-N	662.721	3.419	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3cccc(Cl)c3)S(C)(=O)=O)cc2)n1	216262274	SBLGAOFSWKEZKD-HNNXBMFYSA-N	524.024	3.032	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223363449	MKSXFUYTMOBHLS-LJQANCHMSA-N	533.453	3.299	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223421263	BBRWKWZAXHRJED-OAQYLSRUSA-N	537.654	3.331	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223918470	HNRXVGAYIMZSIN-KRWDZBQOSA-N	568.490	3.277	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O	224549703	HRENPGGJXWCJRB-HSZRJFAPSA-N	503.665	3.493	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	225466117	NKGJCXJKAUVBOQ-SFHVURJKSA-N	524.481	3.467	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	260755676	JIHJWFZQFQHNQH-RUZDIDTESA-N	569.655	3.139	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260873278	BHQGEEMCBJQINY-MSOLQXFVSA-N	540.082	3.455	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1	408679828	LSYPUVQFFRPZAS-UHFFFAOYSA-N	526.080	3.305	0	40	KGAB	
COc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)c1	409161008	SGPQIRHTHBEVLP-IBGZPJMESA-N	517.538	3.111	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(OC)c3OCC(=O)OC(C)C)C2=O)o1	409399671	LPIBAWVAKWROHX-PXNMLYILSA-N	506.895	3.152	0	40	KGAB	
COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1OC	934278	AYOFFOZNXNLQIO-UHFFFAOYSA-N	515.617	3.183	0	40	KGAB	
O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc2[nH]c3c(c2c1)CCCC3	3356099	XFVAHORWLPMVTJ-UHFFFAOYSA-N	516.019	3.390	0	40	KGAB	
CC[C@H](C)[C@H](C(=O)N1CCOCCOCCN(C(=O)[C@@H]([C@H](C)CC)N2C(=O)c3ccccc3C2=O)CCOCC1)N1C(=O)c2ccccc2C1=O	4018397	KZKVBXHSYOGCNU-CRJTYWNXSA-N	704.821	3.129	0	40	KGAB	
CCc1cc(=O)oc2c(C)c(OCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)ccc12	11866531	RFFSGZWUQPBRGH-UHFFFAOYSA-N	500.573	3.011	0	40	KGAB	
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)cc2c1	19826173	IRCOODGSVLVMGF-RCZVLFRGSA-N	503.582	3.053	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1C	22247217	PIKHQJDKJYBPRL-SANMLTNESA-N	507.656	3.238	0	40	KGAB	
COc1ccc(CCN2C(=O)N=C(O)[C@]3(Cc4c(Cl)cccc4N4CCN(C)C[C@H]43)C2=O)cc1OC	35877390	YRNHSAFVHYORFA-BKMJKUGQSA-N	512.994	3.182	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1Oc1nc(Cl)ncc1F	97962226	BKWJKKQBLWZMSW-LICLKQGHSA-N	522.942	3.355	0	40	KGAB	
CCOc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2S(=O)(=O)c2ccc(CNC(C)=O)cc2)cc1	102974709	WCLUSGCQZMNOJQ-RUZDIDTESA-N	536.610	3.266	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc4c(c3)OCO4)c2=O)=N1	103827288	QEPJYUVJKIJCIS-PLQXQRLBSA-N	536.606	3.324	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1	140043729	TVPKEICJWVJCAI-UHFFFAOYSA-N	544.095	3.216	0	40	KGAB	
CCCCn1c(CCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	150402238	BWQRQAOXFXVBNU-UHFFFAOYSA-N	677.846	3.311	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)c(Cl)c3)cc2)c1	222734322	AXSKPIGKKNSKLX-UHFFFAOYSA-N	554.046	3.383	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223052870	HGURIGJNTCBDHN-QZTJIDSGSA-N	510.056	3.447	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccc2c(c1)OCCO2	223446773	LMOVTNPKSUPUPR-UHFFFAOYSA-N	501.605	3.269	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223580343	MYKKODJEAPVZLQ-JOCHJYFZSA-N	503.665	3.493	0	40	KGAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	224566323	LKQUIJTTZJCRHU-AREMUKBSSA-N	542.057	3.445	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224898221	PGGPHWMQPKUYKV-CQSZACIVSA-N	512.415	3.081	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225479675	AXXQQKVLAULTOY-CQSZACIVSA-N	561.296	3.141	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	260881763	CAKCEVDVBWCBHV-REWPJTCUSA-N	503.665	3.492	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(OC)c3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409046354	RDKPLROUAAFGAJ-LWRBDHNKSA-N	708.527	3.068	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccccc1OC	409093560	AJDOPGXLDXRCFL-KZVLXBEFSA-N	521.639	3.129	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409103573	DJNFXNVWYCFLQC-XOYGFPHKSA-N	512.031	3.471	0	40	KGAB	
CCOc1c(I)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC	409225789	LCIHPEGQWUZCKV-YBEGLDIGSA-N	551.337	3.239	0	40	KGAB	
C=C(c1ccc(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C	575418597	VINSDXGLDYSZBG-VEBUABNOSA-N	524.610	3.455	0	40	KGAB	
CCCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)CNS(C)(=O)=O)Cc2ccc(Cl)cc21	643569008	IXCGJYGXNSILKL-UHFFFAOYSA-N	535.110	3.257	0	40	KGAB	
Cc1cccnc1CN1CCC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1	1548890556	SZMFMIDYVRLQGL-KCWPFWIISA-N	612.699	3.393	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)NC3CCCCC3)C2)cc1	3841350	WYGWQZLXGBINCB-ZWKOTPCHSA-N	500.621	3.119	0	40	KGAB	biogenic,in-vitro
CC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccccc1OC	6632200	DBLZBDIBABUGLN-GOSISDBHSA-N	510.595	3.092	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2CC)cc1	6860628	XDMVIKGUPKTLNW-RDPSFJRHSA-N	551.669	3.469	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)cc3)n2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccco2)cc1	6973565	FIARALYWWNFHMK-SHQCIBLASA-N	560.611	3.016	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1/C=C/c1ccccc1	8830461	ASUHOHWGJZCYSJ-LIVWCMTASA-N	520.607	3.489	0	40	KGAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccccc2)CC1	20081032	SLKGTKNZRLQISL-XMMPIXPASA-N	501.591	3.300	0	40	KGAB	
CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	20150741	OBCJDPSTAIYPLP-KVOKEACQSA-N	524.570	3.027	0	40	KGAB	
CCc1nn2c(nnc3c(=O)n(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc32)c1-c1ccccc1	40390797	QGPULSZZAGAEOQ-UHFFFAOYSA-N	500.515	3.078	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc4c(c3)OCCO4)S(=O)(=O)c3ccccc3)cc2)n1	60060104	UNDAIDQWFJKSJG-UHFFFAOYSA-N	595.659	3.191	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(F)c(Cl)c1	100294156	QZRBPTVZSVRKAP-GMPSJDKKSA-N	552.024	3.376	0	40	KGAB	
C[C@@H](C(=O)NC[C@H]1CCCO1)N(C(=O)c1snc(C(=O)NC2CCCC2)c1N)c1cnc2ccccc2c1	100330623	QHEFSMMSXDDFMM-OXJNMPFZSA-N	536.658	3.276	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222562895	GFHFKWUUEZVLAP-HNNXBMFYSA-N	530.872	3.340	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222798929	LVHHTBJYPKPDGV-NRFANRHFSA-N	569.680	3.379	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223275728	ITNWAQKJYYQILV-SFHVURJKSA-N	503.596	3.084	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223907558	QZTHKEADTZZWEN-INIZCTEOSA-N	558.484	3.474	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224501418	ZOPWLAZIAHMOIY-HXUWFJFHSA-N	558.484	3.474	0	40	KGAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225084227	HQFTYHWQKSGBIG-HSZRJFAPSA-N	511.644	3.396	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225412579	UXWHWMAAUZUENS-XMMPIXPASA-N	532.707	3.258	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260813286	VJYHYSQLBVUEEV-HXUWFJFHSA-N	561.701	3.345	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	260968314	MBLSUQIGMFZNEQ-OFNKIYASSA-N	520.671	3.469	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	260969461	MFUXWCQJGDNKEB-KNQAVFIVSA-N	506.644	3.161	0	40	KGAB	
Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCCn3ccnc3)CC2=O)cc1	408577990	JUINYNPYSSECPT-LJQANCHMSA-N	509.994	3.422	0	40	KGAB	
COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)cc1	408658921	RYQXKGBENZOQKT-INIZCTEOSA-N	503.349	3.387	0	40	KGAB	
COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2=O)cc1OC	408661498	WBQLVVVYNFHDDF-LJQANCHMSA-N	533.537	3.171	0	40	KGAB	
COc1ccc(OC)c(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1	408679234	GJNIKSGXDRAXKM-JJLZAKATSA-N	540.572	3.466	0	40	KGAB	
CCCOC(=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	408685556	LLANKSIVVFDRII-QAXGJQJKSA-N	530.577	3.154	0	40	KGAB	
CCOC(=O)COc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408932189	BNFQVHRIRBFTSB-NFYDWNOTSA-N	631.103	3.419	0	40	KGAB	
O=C(CN1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O)Nc1cccc(Cl)c1	409150661	DGGFJNSZEQSESN-UDWIEESQSA-N	515.975	3.253	0	40	KGAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccncc5)ccc41)CC[C@@H]3O)N(CC1CCCCC1)C2	514287476	FIUMTROUWDKLIX-MBFGAFETSA-N	562.711	3.309	0	40	KGAB	
CC(=O)N1CCCN(c2ncccn2)CCN(C(=O)c2cc(C)nc(N3CCCC3)n2)Cc2ccccc21	643554126	AVVGNJIRSFDDDB-UHFFFAOYSA-N	514.634	3.081	0	40	KGAB	
CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	2713030	HNFWXHUZORUFNP-SADKCHQCSA-N	507.637	3.377	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2CCc2ccc(OC)c(OC)c2)cc1	8739463	HTGFGVVKXVTFNE-FQEVSTJZSA-N	513.616	3.269	0	40	KGAB	
CCn1cc(C(=O)N[C@H](C(=O)Nc2ccc3oc(=O)ccc3c2)C(C)C)c(=O)c2cc3c(cc21)OCO3	9184171	RQJBADBYKQRULL-DEOSSOPVSA-N	503.511	3.250	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)ccc1C	13145539	UDEGAERNCVBQGW-OALUTQOASA-N	523.677	3.076	0	40	KGAB	
CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(C)cc3Br)C(=O)[C@H]12	16012832	LPDOAJOSJXCMKY-FAODYONGSA-N	500.418	3.436	0	40	KGAB	
COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCN2CCOCC2)cc1	20057813	CDJSIYCBTTYDEY-NRFANRHFSA-N	503.024	3.012	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(SC)cc2)CC1	20239471	BYWRLBVFUUMRJN-UHFFFAOYSA-N	521.661	3.303	0	40	KGAB	
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(CO)(CO)[C@H]5CC[C@]43C)[C@H]2[C@@H]1O	39560161	AMUBZPULDIMIKH-LQCWMAAGSA-N	520.707	3.120	0	40	KGAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1C(=O)N1CCCCC1	60028244	ZLOZSVAFURWBJA-UHFFFAOYSA-N	559.670	3.330	0	40	KGAB	
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(Cl)c1Cl	101113032	UFSPHZBOERBDDI-FDNZSXFFSA-N	511.408	3.301	0	40	KGAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2C(=O)c2ccc(Br)cc2)CC1	102825343	GUDPQZVSWJENAK-UHFFFAOYSA-N	532.416	3.432	0	40	KGAB	
CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)cc1	103042419	NQVGKVPYUWQIDF-CJLVFECKSA-N	522.608	3.373	0	40	KGAB	
COc1ccc(OC)c(NC(=O)c2ccc(N(CCc3cnc4nc(NC(C)=O)nc(O)c4n3)C(=O)C(F)(F)F)cc2)c1	104130976	NGNSHUKXEYQUJL-UHFFFAOYSA-N	599.526	3.491	0	40	KGAB	
COc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3cc(OC)c(OC)cc32)cc1OC	104277282	HRBVMWWOCKVLDC-UHFFFAOYSA-N	525.945	3.479	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	109153267	WQKPAQPFBXYPIG-NLHNCRNBSA-N	587.448	3.307	0	40	KGAB	
CO[C@H]1OC[C@H](O[C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	150482731	UJCYJPBHCOSNDQ-VXUYLBJDSA-N	692.670	3.271	0	40	KGAB	
CSc1ncnc2c1ncn2[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	195785148	MBZLPXUYDFVUKP-UHFFFAOYSA-N	515.230	3.063	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222682598	NBZFQIVEFBDKHD-IBGZPJMESA-N	526.442	3.470	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223208078	NNHMKDJGUABEHM-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223645682	YSPDMFJMPBHXDL-QFIPXVFZSA-N	549.690	3.201	0	40	KGAB	
COc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1CN(C)S(=O)(=O)c1ccccc1	224773189	PAVXBOFPUYIXMP-UHFFFAOYSA-N	537.638	3.203	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225113691	SOOVXTGTESVOAB-JOCHJYFZSA-N	503.665	3.493	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225480620	AGLSJOLEEYHKTO-CQSZACIVSA-N	546.871	3.040	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	260878625	BTYLGBNADKNKCN-OALUTQOASA-N	509.072	3.285	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	261042853	YVGDLDOAZSMBQJ-GCJKJVERSA-N	524.634	3.300	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	408619113	MDQLCMFFRXSLFR-JOCHJYFZSA-N	523.611	3.438	0	40	KGAB	
Cc1ccccc1CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccc(Cl)cc1	409064182	OFJQDUBDDJLXHA-UHFFFAOYSA-N	508.021	3.125	0	40	KGAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(C)cc2)ccc1OC(C)=O	409377090	GFCQIBJKSYDBMA-SXOMAYOGSA-N	623.567	3.337	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCC(=O)Nc3ccccc3F)C2=O)o1	409400162	PTEXINWVMPNKGS-UNOMPAQXSA-N	523.473	3.324	0	40	KGAB	
CC(C)C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CC(=O)N[C@H](C(C)C)C(=O)N1	643565264	FJBUAYLAERZKDD-JUFIIOIISA-N	624.754	3.243	0	40	KGAB	
CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	919444	SUKYMYLWMUFSGX-UHFFFAOYSA-N	535.578	3.262	0	40	KGAB	
COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=S)Nc5cc(OC)cc(OC)c5)CO[C@H]34)n2)cc1	5397569	AIMWLFCVKGBGAW-CJRSTVEYSA-N	523.615	3.103	0	40	KGAB	biogenic,in-vitro
COc1cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc(OC)c1OC	9886405	LOALTQZZYSKICF-UHFFFAOYSA-N	500.621	3.144	0	40	KGAB	
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3cccc(Cl)c3)CC2)c(OC)c1	13085382	UCQQZDCDCSZYAX-QFIPXVFZSA-N	502.999	3.217	0	40	KGAB	
CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2=O)cc1	14094600	HHTQXRGYAAYWHM-AREMUKBSSA-N	512.632	3.390	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccc(OC)cc1	14257394	NOEBZSSVHZQJGS-IOKRJLGCSA-N	512.971	3.189	0	40	KGAB	
CSc1nc(N(C[C@H](C)O)C[C@H](C)O)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4	20439265	YDNLICYBAKGKQJ-GJZGRUSLSA-N	533.720	3.217	0	40	KGAB	
CN(CC(=O)Nc1cccc(F)c1)C(=O)C1CCC(C(=O)N(C)CC(=O)Nc2cccc(F)c2)CC1	32967173	SFRKRESKPFKBQG-UHFFFAOYSA-N	500.546	3.265	0	40	KGAB	
CC(C)(C)C(=O)OC[C@@H](O)[C@@H]1O[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C	77319303	QKVPHRSJRTWUAC-ICUGJSFKSA-N	516.628	3.167	0	40	KGAB	in-vitro
CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)/C=C/C(=O)OCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)C1	102958267	PFUCFTQFWULNLR-GBRUBIHISA-N	502.652	3.483	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@@](C)(c4cccc5ccccc45)C3=O)cc2)C[C@@H](C)O1	108824967	AQGWCASSUGNQAL-ILLIAVPXSA-N	550.637	3.043	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222919143	IOGJSMJCOCANDR-KRWDZBQOSA-N	524.039	3.168	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223961854	YRSOZCJJXVRDOZ-JOCHJYFZSA-N	507.628	3.324	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	224011555	QUIWRRSGYBHLOB-OAQYLSRUSA-N	509.628	3.444	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224339314	PWXXQFYAXUQLQV-HXUWFJFHSA-N	524.039	3.168	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	224939106	GOTBPGJOHPLSPI-FQEVSTJZSA-N	531.675	3.336	0	40	KGAB	
CC(C)Sc1nnc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)s1	225375189	SPTSLYHHKBVOQO-UHFFFAOYSA-N	512.420	3.048	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)c2ccccc2O1	225935697	ZKHWOGGRJLHOTQ-DEOSSOPVSA-N	508.596	3.462	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCSc1ncn[nH]1)c1ccc(C)c(Cl)c1	226058197	NISXHUFRACILAA-UHFFFAOYSA-N	510.041	3.187	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2)cc1	226078523	RUOMSXWULIGVOW-UHFFFAOYSA-N	555.722	3.329	0	40	KGAB	
O=C1NC[C@H]2O[C@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccc(C(F)(F)F)cc4)C[C@@H]13)CC[C@H]2n1cc(CN2CCOCC2)nn1	253399440	JHPHKLLXARHJQY-AUXUOOQGSA-N	697.759	3.143	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260878521	BSRXMMNRAKBUHW-UXHICEINSA-N	503.665	3.356	0	40	KGAB	
Cc1ccc(S(=O)(=O)n2cc(C[C@@H](NC(=O)OC(C)(C)C)C3(NCC(=O)O)COC3)c3ccccc32)cc1	306145974	XSPWVFXYPDVPQK-HSZRJFAPSA-N	543.642	3.066	0	40	KGAB	
CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n21	409012971	JMDJFDTVBAOBLD-LBKCIFGTSA-N	580.659	3.009	0	40	KGAB	
CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(C(=O)OCC)cc3)c(=O)n21	409018474	VBOXAQNASIYUSY-INZJWMLVSA-N	564.660	3.390	0	40	KGAB	
COC(=O)COc1c(I)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1I	409106193	MMULNBUQIKUCII-OPYOOOJUSA-N	631.182	3.045	0	40	KGAB	
Cc1onc(C(C)C)c1C(=O)N1CCO[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1	585284828	JQRWZVAYAHCCTK-RUZDIDTESA-N	505.999	3.299	0	40	KGAB	
Cc1c(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)nnn1-c1ccc(F)cc1	643556637	MWIVADYFQJJBJC-MUUNZHRXSA-N	521.593	3.190	0	40	KGAB	
COc1ccc(OC)c(NC(=O)CN2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)c1	1615125629	FMHVSRPREAOXFN-WGHVJBFBSA-N	604.748	3.323	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1	2694333	JOZIDBBUTPYTAG-QUCCMNQESA-N	510.037	3.461	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc2)n1	2709414	PEFPZYQZFWKZLR-UHFFFAOYSA-N	529.644	3.259	0	40	KGAB	
CS(=O)(=O)c1ccc2nc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)c(Cl)cc3Cl)sc2c1	3276041	CJAJNAYKTYMETP-UHFFFAOYSA-N	550.467	3.280	0	40	KGAB	
Cc1ccc(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)cc1	4236723	BXIVGJPVRNNTBU-MMQFYJDDSA-N	502.652	3.471	0	40	KGAB	biogenic,in-vitro
NC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc3ncccc3c2)c1N	6446175	RRDCEVKOQCWMNO-YKSBVNFPSA-N	544.637	3.051	0	40	KGAB	
Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccc3)c2cc(=O)n1CCN1CCOCC1	19899366	QUJNIONYYQHNEF-UHFFFAOYSA-N	501.612	3.253	0	40	KGAB	
Cc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2cc1C	19940805	KPMIFPZLHXYITB-SANMLTNESA-N	523.597	3.320	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2cc(C)ccc2C)CC1	20083320	WRBNSXXLXCZYKP-SANMLTNESA-N	501.635	3.306	0	40	KGAB	
CC(=O)OC(C)(C)/C=C/C(=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	52956282	IXQKXEUSCPEQRD-MERHJIGBSA-N	558.712	3.499	0	40	KGAB	
CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CCC	83920997	LYDAGTPXPZARPR-GFRRLMGDSA-N	534.606	3.234	0	40	KGAB	biogenic,in-vitro
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)c(OC)c1	100335622	LFORLPOHWCWBOJ-CHJDUVSTSA-N	587.633	3.289	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2)C(=O)CNC(=O)c2ccco2)cc1OC	100412998	MUTYFKUKVKGIQD-NEKDWFFYSA-N	549.624	3.134	0	40	KGAB	
COc1ccc(CN2C(=O)[C@@H]3[C@@H](C(=O)Nc4cc(C)on4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100436296	RDEWHQOCIUJXCA-LLDYCXCWSA-N	534.613	3.120	0	40	KGAB	
O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2cccc(Cl)c2Cl)c2sc(=O)[nH]c2S[C@H]31	101113045	UFSPHZBOERBDDI-UMFKSLBDSA-N	511.408	3.301	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	102631233	KQBZBOOFJFXKJC-YHHBSCGTSA-N	567.664	3.407	0	40	KGAB	
CCCn1nnnc1NC(=S)NC(=O)c1cc(I)cc(I)c1Br	150475964	QJFNRFAWUKCRSW-UHFFFAOYSA-N	621.040	3.182	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C)oc3c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	150496847	VPFJKBXPAREIHK-QNARPTCLSA-N	640.594	3.002	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(Br)cc1F	223341031	ZXDATEKHFAELBS-UHFFFAOYSA-N	501.374	3.189	0	40	KGAB	
COc1ccc(CCNC(=O)[C@H](c2ccccc2)N(Cc2ccc(F)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223469144	GAOQKYQWVKTLLG-MHZLTWQESA-N	541.645	3.155	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223643553	PJIMBJWTPPSJRO-QHCPKHFHSA-N	503.665	3.492	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224088892	LOXJWRJIMMHFNT-NRFANRHFSA-N	515.676	3.370	0	40	KGAB	
O=S(=O)(Cc1cccc(Br)c1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224418115	QACLLPUDVGWUQQ-UHFFFAOYSA-N	517.467	3.122	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1cc(C(F)(F)F)ccc1Cl	224550518	CBMGGVOJDCVNCI-UHFFFAOYSA-N	519.973	3.273	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225757925	YMLNRDGWJSHZGP-AUSIDOKSSA-N	549.690	3.201	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260787262	METQDZPXMVXDRG-LJQANCHMSA-N	503.665	3.356	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NCC(C)C)c1	260865553	CJLILCKINBMULU-OAQYLSRUSA-N	503.665	3.285	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC)c(I)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408834967	VREWFEGDTSLAOL-QYAMMSNYSA-N	632.476	3.263	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408945234	NHCJPECTEMMGDK-RZXXJPOTSA-N	514.987	3.087	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(I)c1OCC(=O)O	409387421	QFAZZDKUUAQMTJ-GRSHGNNSSA-N	608.410	3.384	0	40	KGAB	
COC(=O)COc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br	409398068	BRFPNGUTQLHCKP-AUWJEWJLSA-N	572.162	3.236	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)C[C@H](c1ccc(O)c(OC)c1)c1oc(C)cc(=O)c1O)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	604405999	WPBKMWSCHJUZTK-RRSUGFTNSA-N	605.688	3.229	0	40	KGAB	biogenic
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2ccc(F)cc2)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)NC1=O	643568036	IMMIGHVANUFKNY-FGUUHEIUSA-N	602.707	3.324	0	40	KGAB	
O=C1C[C@@H](C(=O)NCCc2ccc(F)cc2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCCC2)N1	643576504	NKZYVUJWGNARHP-CONSDPRKSA-N	685.797	3.118	0	40	KGAB	
COc1ccc(OC)c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)c1	635694	KJUUDGBXWSOZOP-ORVZPOCUSA-N	580.659	3.386	0	40	KGAB	
Cn1cnnc1SCC(=O)Nc1ccc(-c2nc3cc(NC(=O)CSc4nncn4C)ccc3o2)cc1	3667221	TUOKBOXITRURRC-UHFFFAOYSA-N	535.615	3.213	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@H]23)cc1	4235533	XLTPASFEGFIPTG-BKKFENPESA-N	553.593	3.499	0	40	KGAB	biogenic,in-vitro
COCCn1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	6136248	IIJIKAVANNCTJB-HSZRJFAPSA-N	543.550	3.100	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OCC)cc1	6601437	PHGNAQZKFTWTLC-CYFREDJKSA-N	567.668	3.305	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	8399850	UKMVSYFIXMEVOT-RKVROBFMSA-N	584.698	3.289	0	40	KGAB	
O=C(COC(=O)c1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1	8436846	CMWCALHBGICFJV-UHFFFAOYSA-N	608.488	3.343	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(N[C@H](C(=O)NC[C@@H]2CCCO2)c2cc(OC)c(OC)c(OC)c2)cc1	13028271	UGHBOJOPCSCHIG-RDPSFJRHSA-N	535.663	3.191	0	40	KGAB	
COc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(O)cc4)CC3)c(=O)[nH]c2cc1OC	20080660	FHPMZTFFPXFONQ-SANMLTNESA-N	531.617	3.264	0	40	KGAB	
CCCCNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(S[C@H](CC)C(=O)NCCCOC)N2C1=O	20642761	WFOJFDRRBPOPCG-VQTJNVASSA-N	501.653	3.006	0	40	KGAB	
CCOC(=O)C1CCN([C@@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	57594769	BYNKDTBOCDRWQZ-DEOSSOPVSA-N	520.565	3.075	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)c2ccccc2OC)cc1	60060546	ITJCOWCIDGLWTG-UHFFFAOYSA-N	577.681	3.233	0	40	KGAB	
COCCN(CCOC)C(=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	67898870	ZWVSYNSBVACKIB-AZCBIJCDSA-N	518.695	3.374	0	40	KGAB	biogenic,in-vitro
CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)n2C1	77301831	WHKFJCYVPLCOGR-NLMMERCGSA-N	556.011	3.036	0	40	KGAB	in-vitro
CCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1	95552839	PIJUSICWAKBTEZ-UHFFFAOYSA-N	574.255	3.183	0	40	KGAB	in-vitro
CC(C)C[C@@H](C(=O)NCCCCNC(=O)[C@H](CC(C)C)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O	96022166	AKUVOYXIRQRYKX-UIOOFZCWSA-N	574.678	3.421	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc2)cc1	97980628	AFSAXNNDIWMGDD-FRKPEAEDSA-N	555.678	3.351	0	40	KGAB	
CCc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	102100547	LUJNACLWVCHPNV-GDLZYMKVSA-N	553.707	3.312	0	40	KGAB	
Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	102101413	IWTBIISJSZHVSJ-MUUNZHRXSA-N	539.680	3.058	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CCSc1ccc(Cl)cc1	103087288	RSSKEEDFXAMDNS-UHFFFAOYSA-N	529.036	3.034	0	40	KGAB	
CNC(=O)NC(=O)[C@H](OC(=O)[C@@H](CCSC)NS(=O)(=O)c1c(Cl)cccc1Cl)c1ccccc1	103115750	WMLUCSKHHSELLS-IAGOWNOFSA-N	548.470	3.134	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1	140058186	QVTWNMHMDJSAGA-UHFFFAOYSA-N	551.687	3.161	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1	222574806	VXIDPGCAZAPTLW-UHFFFAOYSA-N	506.621	3.170	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222918297	ZAIKSKJXYXPDBG-JOCHJYFZSA-N	503.665	3.144	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223026705	IKJHDWYZDVDSHN-SFHVURJKSA-N	524.481	3.403	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223256115	JEALLASOCDERKK-LJQANCHMSA-N	507.628	3.242	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223787552	HEXNESWDDXWBCH-HNNXBMFYSA-N	503.518	3.164	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223904955	FGMLPOAXTGNKBT-INIZCTEOSA-N	528.444	3.298	0	40	KGAB	
Cc1cccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1C	224294825	HJPGARQANGMIJO-UHFFFAOYSA-N	571.721	3.478	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225114108	YSSSKDJHPNEBIJ-QFIPXVFZSA-N	519.664	3.112	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225123633	PRTVKJUDEQSSMY-JOCHJYFZSA-N	517.648	3.213	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225195889	MFUYRUHMDLMFSW-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
Cc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225507850	TYDBFGYVBWYERT-FQEVSTJZSA-N	517.648	3.212	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225560942	FUWFXQUCUMPEEB-RUZDIDTESA-N	523.655	3.156	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)Cc2ccccc2)cc1	226009559	LXNHGDSZZLSPHO-UHFFFAOYSA-N	531.656	3.084	0	40	KGAB	
COc1ccc(N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1	226073863	QKQADQPUGYYPNB-UHFFFAOYSA-N	601.747	3.351	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4cc(C)on4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)cc1	227145098	SZDPEYXZRDFRRK-PKCOTMKJSA-N	548.640	3.162	0	40	KGAB	
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@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@H](C3(C)C)[C@@](O)(OC(=O)c3ccccc3)[C@@H]12	252515379	JGTSSNVWDBRULX-DBUAUJJHSA-N	807.890	3.465	0	40	KGAB	
CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1)S(C)(=O)=O	260719743	MGMJKIDKICEVRB-SANMLTNESA-N	558.056	3.346	0	40	KGAB	
CCN(CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1cc(C)ccc1C	260825493	GTHQCBRESGTMHH-RUZDIDTESA-N	521.639	3.425	0	40	KGAB	
COC(=O)c1cc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)cc(C(=O)OC)c1	408713515	FLCAZZBVJRMMEC-UHFFFAOYSA-N	504.561	3.085	0	40	KGAB	
COc1cccc([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)c1	409022616	CYRGLHMXCBQRMR-JSTAEBATSA-N	544.633	3.186	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OC)c3OCC(=O)O)C2=O)ccc1Cl	409164982	QOKVRRYUKCXPAI-CAOOACKPSA-N	534.930	3.274	0	40	KGAB	
CC(=O)N1CCN(Cc2cccc(OCCn3nc(C)cc3C)c2)C[C@](O)(COc2ccc(C)cc2)C1	585273581	SMMCIIIHZLWXQJ-GDLZYMKVSA-N	506.647	3.362	0	40	KGAB	
CCn1nc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](CC(C)C)NC(=O)C2)cc1C	643556920	SGYJRQNWIKIILH-FQEVSTJZSA-N	518.058	3.441	0	40	KGAB	
COc1cccc(NC(=O)N2CCC3(CCOc4cc(-c5ccccc5)ccc4S(=O)(=O)N4C[C@H](O)C[C@H]4C(=O)N3)CC2)c1	1548890621	UICIPPISVYLTTJ-VPUSJEBWSA-N	620.728	3.452	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC)cc4OC)c(=O)n32)cc1	630863	BXILVDOHHFKSOJ-RWTNITNYSA-N	508.596	3.213	0	40	KGAB	
Cc1cc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CCC(=O)NCc4ccccc4)C(=O)N23)[nH]n1	2967106	SJBFNDSAHMJZFM-HXUWFJFHSA-N	515.599	3.145	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3nc(C)c(C(=O)OC)s3)o2)cc1	6512056	FEEFXDLXXKZTLC-UHFFFAOYSA-N	525.634	3.049	0	40	KGAB	
COc1ccc(/C=C2\N=C(S[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)N(c3ccccc3)C2=O)cc1	8417242	CVOUWPZPGDYHAW-VAZHXIMSSA-N	640.667	3.255	0	40	KGAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=C(C(=O)OC)[C@@H]1c1ccc(Br)cc1	8448521	OMJFGQKPJUAMNP-XUDLPTGHSA-N	620.319	3.075	0	40	KGAB	
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)COc2ccc(OC)cc2)c1	9907903	LNDOGIKXVBEANZ-UHFFFAOYSA-N	503.555	3.462	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc(Cl)cc3)[C@H](C)C(=O)NC(C)(C)C)n2)cc1OC	12476546	VAHCOWJADIRYTQ-OAHLLOKOSA-N	500.987	3.347	0	40	KGAB	
COc1ccc(NC(=O)CCNC(=O)c2ccc(Br)cc2)cc1S(=O)(=O)N1CCCCC1	12919014	XFVYIRVFXAVOKZ-UHFFFAOYSA-N	524.437	3.391	0	40	KGAB	
C[C@@]12CC(=O)N[C@@H]1N(S(=O)(=O)c1ccccc1)[C@@H](c1ccccc1OS(=O)(=O)c1ccccc1)C2	12953207	FHXOUBYDJVUAFZ-NQHRYMMQSA-N	512.609	3.442	0	40	KGAB	
CCCOc1ccc(C(=O)NC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)cc1	33353695	MSQBFQCMPMQZRX-UHFFFAOYSA-N	540.617	3.484	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2cccc3ccccc23)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(O)cc2)c1N	100284776	BSLKUVLZLKGVIG-CYFREDJKSA-N	545.621	3.366	0	40	KGAB	
O=C(c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(S(=O)(=O)c2cccs2)CC1	103020910	CUTQSPOADZVIJZ-UHFFFAOYSA-N	552.099	3.300	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Br)cc1	103726068	QSWULSJMVNJGKQ-PRWBYUBPSA-N	529.412	3.275	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223812147	GLXWVNHDVHJKCB-QHCPKHFHSA-N	507.628	3.324	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224292217	MZSOKGZKFBJKAS-QFIPXVFZSA-N	508.040	3.252	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224394780	QAAJYIQHTWWZER-DEOSSOPVSA-N	536.645	3.444	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225114616	OAYIBJNKQYPWRS-JOCHJYFZSA-N	503.665	3.412	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225514556	ZPRYLEPFVABMML-MHZLTWQESA-N	536.698	3.302	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260922018	GSMGQFPEZFEWHV-HXUWFJFHSA-N	503.665	3.492	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260987295	PHIJSBLYBFXKHG-XXBNENTESA-N	549.690	3.201	0	40	KGAB	
COc1cccc(C(=O)COC(=O)[C@@H](CC(N)=O)N2C(=O)[C@@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)c1	408653375	IVQXAWRXVXVNST-OWSZJQEPSA-N	607.446	3.258	0	40	KGAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3cccc(Br)c3)c2=O)=N[C@H]1c1ccc2c(c1)OCO2	408732199	PEUXSEWOLPZPHK-LYFUXTGPSA-N	527.396	3.398	0	40	KGAB	
CCOc1ccc(NC(=O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)cc1	409377502	HOGXQPXJFVVGMU-IZLXSDGUSA-N	653.593	3.427	0	40	KGAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CC(=O)N1	643572432	XJNOTNDAUHLVGB-SYRLMZQMSA-N	752.913	3.113	0	40	KGAB	
COc1cccc(OCCNC(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc3ccccc3C(=O)N2)c1	643578414	BMVMXBPKGILLPT-KEKPKEOLSA-N	610.752	3.175	0	40	KGAB	
CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)CN(C)CCOc2ccccc2)CCCCOC[C@@H](O)[C@H]1O	643586630	CGOHGWJYLZSCJK-VXBNLQSASA-N	631.786	3.069	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCN(Cc4nc(O)c5ccccc5n4)CC3)c(=O)cc1[C@H](NC(C)=O)CC2	1073455171	MBGFPPWRQDYIOJ-HHHXNRCGSA-N	668.751	3.268	0	40	KGAB	biogenic
COc1cccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)c1	933767	MKMIUYPHHBQWDI-NRFANRHFSA-N	520.629	3.137	0	40	KGAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1Cl	1789798	HTOBCWKEKUJSMZ-LJJBLSSYSA-N	529.014	3.095	0	40	KGAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc2ncccc2c1	6134421	KFNBCXQKWCDMIF-DFBJGRDBSA-N	574.663	3.454	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2nc3ccccc3s2)CC1	6300756	MIHZHMLLRQWXGI-DEOSSOPVSA-N	530.658	3.299	0	40	KGAB	
CCn1cc(C(=O)NCc2cccnc2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21	8686825	WSFVEAGQLNHYTR-UHFFFAOYSA-N	503.534	3.041	0	40	KGAB	
CC[C@](C)(C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1cccnc1)C(=O)CN1C(=O)C(=O)c2ccccc21	8694378	MYGGPLWUCZDUCA-WJOKGBTCSA-N	555.635	3.284	0	40	KGAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)sc(OC(=O)CC)c1C	11852971	FLMLYIMRRYUXLX-UHFFFAOYSA-N	581.669	3.264	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1N	12474301	PLUZIQWPOKSPLU-JOCHJYFZSA-N	501.568	3.234	0	40	KGAB	
CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2cc3c(cc2s1)OCCO3	38144543	DUBLXKGZUATCJI-UHFFFAOYSA-N	560.698	3.077	0	40	KGAB	
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)NC[C@@H]1CCCO1	51347646	KLZUNQZIEUPICU-QCKIGNFMSA-N	529.674	3.437	0	40	KGAB	
COC(=O)c1cc(NC(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc(C(=O)OC)c1	59928282	WEBPZLVHKGDAOQ-UHFFFAOYSA-N	526.567	3.244	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	100069297	GWQJRZFRSUTFSQ-YMFQVDJJSA-N	590.439	3.420	0	40	KGAB	
CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cc(F)ccc21	100873492	PQBZPGIZROKTKC-PBPKIEIKSA-N	521.636	3.417	0	40	KGAB	
CC(C)CN(C(=O)COC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	102684765	JSGYXCOAVHUUQV-MPIQECJBSA-N	543.064	3.277	0	40	KGAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224005283	XPQANUBZDHKNLP-HHHXNRCGSA-N	536.698	3.466	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224057101	VLFTYKWXDLAFGT-VWLOTQADSA-N	515.676	3.421	0	40	KGAB	
COc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl	224207521	VLAUJUWVPQDGKK-UHFFFAOYSA-N	596.127	3.298	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1	224504878	LYTSWYVBRLZROA-QHCPKHFHSA-N	516.708	3.148	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224841068	SCKKMAHUOZTAGB-KRWDZBQOSA-N	506.024	3.208	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225190457	ZUVRWTNWWCXDMN-IAGOWNOFSA-N	524.039	3.167	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O	225530612	KETNCRZNKHYEKK-AREMUKBSSA-N	507.656	3.456	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCc4cc(Br)ccc43)CC2)c1	226078253	QEYBKMRFWBEVJU-UHFFFAOYSA-N	509.422	3.456	0	40	KGAB	
CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2CN(Cc2ccccc2)CC3=O)CC1	253401069	MKXQXRPUOMAFOY-SDCWEJIISA-N	516.686	3.266	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	260885825	CLVPOQHGVUPDNW-DVECYGJZSA-N	519.664	3.192	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4OC)CC3)CC2)cc1Cl	408591615	JSUWPYRBNSCTEG-UHFFFAOYSA-N	522.067	3.497	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1	408678223	HJPQWHQZYDFZEJ-UHFFFAOYSA-N	519.689	3.432	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OC)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409036427	RIMOIIMDMKKGOJ-ZKZBLMLZSA-N	601.077	3.411	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)CC1	409143834	IQAFTNULKNISAK-OAQYLSRUSA-N	509.628	3.462	0	40	KGAB	
Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)c1	409173373	PUPOUONRBKHDAF-FQEVSTJZSA-N	501.539	3.411	0	40	KGAB	
COCc1nc([C@H](NC(=O)C[C@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)c2ccc(OC)cc2)n[nH]1	604404243	MBQGXLQEBSEXBU-KBMIEXCESA-N	550.568	3.069	0	40	KGAB	biogenic
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(Cl)cc2)CCC(=O)NC2(CCCC2)C(=O)N1	643571821	KGSOOYHVHYKPFI-DQEYMECFSA-N	599.128	3.376	0	40	KGAB	
O=C1NC2(CCOc3cc(C4CCOCC4)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(CC1CCCCC1)CC2	1548891119	XJRIULBSYYGJOU-FTJBHMTQSA-N	575.772	3.018	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1	950526	HWDNSBKNLKXKEF-UHFFFAOYSA-N	500.507	3.498	0	40	KGAB	
O=C(CC[C@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O)NCc1ccco1	2967582	BHOIDWUVNWOAPG-OAQYLSRUSA-N	526.578	3.276	0	40	KGAB	
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1OC	8680714	WISWFWIFIBGDOX-OAQYLSRUSA-N	502.999	3.217	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1	12866139	OFCYDDAWWJZLLV-VSDWSMLSSA-N	528.650	3.458	0	40	KGAB	biogenic
COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)c1	26116555	PUMBFNHBIBTFNI-UHFFFAOYSA-N	506.602	3.409	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2cc(C(=O)OCC(=O)N[C@@H]3CCCc4ccccc43)ccc2Cl)C[C@H](C)O1	34800090	KFIUPJFSEHTTRV-PNLZDCPESA-N	521.035	3.489	0	40	KGAB	
O=C(NC[C@H](c1cccs1)N1CCOCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	38152370	XDVOTIHQLQQIPJ-HXUWFJFHSA-N	531.622	3.357	0	40	KGAB	
CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)[C@H](C)C2)N(C)C(=O)N[C@H]1c1ccc(O)c(OC)c1	39323248	KUONUKGHCZMAQZ-DWXRJYCRSA-N	524.618	3.133	0	40	KGAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1Cl	44903819	YXEUNWYJYCUFPK-UHFFFAOYSA-N	509.009	3.249	0	40	KGAB	
COC(=O)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]2)cc1	46016322	CLDBMFYTGURVOP-UHFFFAOYSA-N	507.977	3.082	0	40	KGAB	
COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1S(=O)(=O)N1CCCCC1	60028597	RDOWUJPSRSUREM-UHFFFAOYSA-N	549.715	3.359	0	40	KGAB	
CCOC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1C[C@@]23C=C[C@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5	96316355	VEAPZCOXUZHTML-MSDNZYNRSA-N	524.658	3.010	0	40	KGAB	biogenic,in-vitro
COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2NC(=O)c2cc(OC)cc(OC)c2)cc1	97996927	WVXKMMUDVILUQT-DEOSSOPVSA-N	576.562	3.010	0	40	KGAB	
O=C(CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCCc3ccccc3)C(=O)N12)NCCc1ccccc1	102739931	XWKOIGDXEQDHEJ-VWLOTQADSA-N	539.661	3.486	0	40	KGAB	
CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)OCC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	102933603	GCDSLUOFOAGOMJ-HOTGVXAUSA-N	555.447	3.441	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3Br)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	105501233	BKOJQGLCWIQFIU-VMOHIOPYSA-N	557.422	3.298	0	40	KGAB	
NC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1	222726771	SURBSJKQXKOQFS-UHFFFAOYSA-N	518.389	3.295	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	223107674	JQSYIIDRHKMBSU-FQEVSTJZSA-N	503.665	3.226	0	40	KGAB	
COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	224496091	ORXBBMBQKABPJJ-IBGZPJMESA-N	524.083	3.347	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224714976	ZDZIGRKUGLOYDX-KRWDZBQOSA-N	510.454	3.157	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	224716523	CCVQJLTYNONVJR-KRWDZBQOSA-N	570.506	3.174	0	40	KGAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)C1	260734343	HUABPAWLEYHYFU-IIBYNOLFSA-N	523.007	3.107	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260844438	BMTMVXXRNXWFJZ-QGZVFWFLSA-N	570.506	3.174	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261069370	PLODFGHAQGZYND-PMACEKPBSA-N	549.665	3.475	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC(N)=O)c(OCC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408906783	KGTJBNSBSRHSJZ-MLJBDGAYSA-N	674.570	3.231	0	40	KGAB	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N2CCC(C(N)=O)CC2)cc1	409024867	IJTYKLOPMWKISH-UHFFFAOYSA-N	507.612	3.428	0	40	KGAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)COc3ccccc3C(=O)N2)cc1OC	643566055	VAECFBVWQPSUKL-HKIQETCMSA-N	624.779	3.396	0	40	KGAB	
CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCCS(=O)(=O)N3CCCC3)ccc21	643578772	PZTBCAHQRONJSZ-UHFFFAOYSA-N	548.750	3.140	0	40	KGAB	
COCCOc1cccc(CNC(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)COc3ccccc3C(=O)N2)c1	643585114	ZWKPDNWJTRSRCO-OWPQXHQJSA-N	624.779	3.313	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)c(OC)c4)c(=O)n32)cc1	630862	GBSOUWJFSRQPPA-PNZYDNNZSA-N	536.606	3.129	0	40	KGAB	
O=C1NC(=O)[C@](Cc2ccc(Cl)cc2)(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(=O)N1c1ccccc1	2114744	PAQDFCWFNIOKLG-CGQTXMLISA-N	531.012	3.433	0	40	KGAB	biogenic
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2	3271976	IYQKRIXTPTVSLG-UHFFFAOYSA-N	512.657	3.283	0	40	KGAB	
Cc1ccccc1-n1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccccc2c1=O	3275868	JIYTVAFBWQQJHU-UHFFFAOYSA-N	550.662	3.446	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	3670684	RGMRCDYIMUTMQF-ARLGEPFESA-N	526.570	3.370	0	40	KGAB	
COc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2cc1OC	6239521	KBWGHIWJNVGDMS-RUZDIDTESA-N	547.616	3.177	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(CCc1ccccc1)C(=O)c1snc(C(N)=O)c1N	6462189	SDAXTQRHICDBCC-NRFANRHFSA-N	509.632	3.261	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)c(OC)c1	6924589	QEXUFDAMYGHVFX-JOCHJYFZSA-N	541.605	3.427	0	40	KGAB	
Cn1c(SCC(=O)Nc2ccc3nc(SCC(=O)N4CCOCC4)sc3c2)nnc1-c1ccc(N)cc1	8437067	GNMWLGSKHSAHAU-UHFFFAOYSA-N	555.711	3.356	0	40	KGAB	
Cc1ccccc1N1C(=O)c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2C1=O	13139539	XHGRVQBALALYMR-UHFFFAOYSA-N	505.552	3.069	0	40	KGAB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(O)c(OC)c1	15959904	GTSHSTJFTSYFBU-VENHOMKASA-N	535.641	3.451	0	40	KGAB	biogenic,in-vitro
COC(=O)[C@@H]1Cc2ncn(Cc3ccc(OC)cc3)c2CN1S(=O)(=O)c1cccc2c(N(C)C)cccc12	67889492	ZYDJUURQXVJGKP-VWLOTQADSA-N	534.638	3.448	0	40	KGAB	biogenic,in-vitro
Cc1ccc2c(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	70700968	PWDIAPLOLMCRTB-QSQQJEPCSA-N	534.572	3.415	0	40	KGAB	biogenic
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCCO5)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	79210016	BLRBRAOBLXHYAY-KXWMSWDWSA-N	640.594	3.083	0	40	KGAB	
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@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C	94303246	TYLVGQKNNUHXIP-DUXIRWTFSA-N	811.881	3.165	0	40	KGAB	biogenic
C/C(Cl)=C/Cn1c(SCCCCSc2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C(/C)Cl)nc2c1c(=O)[nH]c(=O)n2C	97966242	UACVPRYDLVYEBJ-PVRNWPCDSA-N	627.580	3.110	0	40	KGAB	
COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2C)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1	100341414	RLOHMAMYKOKNNA-VIZCGCQYSA-N	605.713	3.256	0	40	KGAB	
O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2	101320776	MVVXTFVZMQMITL-ZCTJEENXSA-N	538.535	3.246	0	40	KGAB	
Cc1cc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)ccc1Cl	105585040	RUKRFSKHJNTOGT-HSZRJFAPSA-N	534.059	3.351	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223057550	ZAVKMSDSBVIOND-RBUKOAKNSA-N	509.072	3.285	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223100512	NQKLQBAHQGHICP-SANMLTNESA-N	523.655	3.237	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224966270	IXVQLYXYAKAKHY-FQEVSTJZSA-N	531.675	3.336	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	225402968	WKFJUIWIPJZFAM-HSZRJFAPSA-N	503.665	3.412	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225417845	NPPSLHZQDLRISJ-XMMPIXPASA-N	503.665	3.430	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225566510	MUEXRZYZQBGKLO-HYBUGGRVSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H]2[C@H]3C(=O)N(c4cccc(C(C)=O)c4)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)cc1	227139071	YMCJCXKAVNPDDZ-SYAPZQAHSA-N	545.636	3.174	0	40	KGAB	
Cc1nc(CC(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)cs1	257236785	HDTVSDKMJAYSFQ-AVRDEDQJSA-N	535.508	3.217	0	40	KGAB	
CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CN(C(=O)c3ccccc3Cl)CCO2)CC1	257250283	JLXGHQNZZSPHBR-RUZDIDTESA-N	506.430	3.448	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1	260731463	FFQMWFXEUXXFJH-NEKDWFFYSA-N	563.676	3.249	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408905929	GITAZYWEVQWUCL-QFVBLGFASA-N	538.622	3.223	0	40	KGAB	
O=S1(=O)C[C@@H](NCc2ccccc2)[C@@H](N(Cc2ccccc2)S(=O)(=O)c2cccc3cccnc23)C1	575426365	RWXMECAVZRLJDY-RPBOFIJWSA-N	521.664	3.381	0	40	KGAB	
COc1cc2c(cc1CN1CCC3(CCCCNC(=O)c4ccccc4OCCNC3=O)CC1)OCCO2	643565372	DLGWTRJHKHQYMT-UHFFFAOYSA-N	523.630	3.158	0	40	KGAB	
COCC(=O)N1CCCCCCCCN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)Cc2ccccc21	2037884883	DYCRDWHVCMKSGH-UHFFFAOYSA-N	528.675	3.402	0	40	KGAB	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)cc21	686352	PZMDOSRYUHVUNU-UHFFFAOYSA-N	538.395	3.132	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2cccnc2)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1N	6446250	QFWIYUYJLRVDOB-QFIPXVFZSA-N	518.574	3.058	0	40	KGAB	
O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	12566954	APGSOFWPTWNSDT-UHFFFAOYSA-N	523.630	3.394	0	40	KGAB	
O=C(OCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1	12566962	MSPNQTMYFXPKKC-HXUWFJFHSA-N	531.597	3.208	0	40	KGAB	
CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc(I)c2)CC1	14276841	RKKKZDAJXBTHNT-UHFFFAOYSA-N	508.385	3.087	0	40	KGAB	
COc1ccccc1N(CC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1ccc(C)cc1	22362545	ODVFXGBTHSLIMY-LJQANCHMSA-N	516.641	3.480	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C(=O)NC4CCCCC4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1	33939843	YWMHZVGITHZNFN-ZDLZGESPSA-N	507.631	3.298	0	40	KGAB	
CC[C@H](C)[C@@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c4c(oc3cc2oc1=O)CCCC4)C(=O)NCCCC(=O)O	70705757	AJOCZLZCHHIAPX-SFNQZPIRSA-N	581.666	3.287	0	40	KGAB	biogenic
NC(=O)N[C@H](CC(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2)c1cccc(Oc2ccccc2)c1	96021753	MGRLCIBPHPJGAG-OAQYLSRUSA-N	534.525	3.241	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCCO3)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1N	100284484	GODPQOQLCMXGEA-JOCHJYFZSA-N	539.589	3.181	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NCc4cccs4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC(C)(C)C)cc1	100431959	DWOZBYMMSJGABZ-RPRPCNARSA-N	537.682	3.071	0	40	KGAB	
CCn1cc(C(=O)N2CCN(C3CCCCC3)CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1	102920458	QAEUBZHAZGZXLD-UHFFFAOYSA-N	549.141	3.158	0	40	KGAB	
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1	108088915	NRPRZFXANAMZNR-UHFFFAOYSA-N	531.612	3.238	0	40	KGAB	
CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1	138622049	OGZOXZMLMVJYRZ-MRXNPFEDSA-N	503.349	3.469	0	40	KGAB	
CS(=O)(=O)C(C1=Nc2nnc(NC(=O)Nc3ccc(Cl)cc3)n2C1=O)C1=Nc2nnc(NC(=O)Nc3ccc(Cl)cc3)n2C1=O	150409795	SSFZBCVVHRFRJW-UHFFFAOYSA-N	671.443	3.030	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222653343	RKDJIIRVBRTKEX-HNNXBMFYSA-N	516.447	3.240	0	40	KGAB	
Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21	222760275	LSMBQPXBQCMNFD-MHZLTWQESA-N	551.665	3.419	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222849637	MYSFTFOOYRRUBG-KRWDZBQOSA-N	527.062	3.424	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223078399	ROVBXQWCFFNBJM-GOSISDBHSA-N	582.517	3.320	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223833683	FOCBSKDNVGDCTN-KRWDZBQOSA-N	513.035	3.035	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225328720	MCEYBAHVZRYYQY-CABCVRRESA-N	526.442	3.470	0	40	KGAB	
CC(C)=CCC[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C[C@@H]21	257296119	RBILBPSJNIHAMM-OQTXTEISSA-N	619.752	3.466	0	40	KGAB	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	257362201	JTSDBFGMPLKDCD-VXMDXOPLSA-N	869.147	3.341	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260818020	WZUMMUFFWGTNMO-HXUWFJFHSA-N	503.665	3.410	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260884792	JQQLRIVQVOZIPL-OAQYLSRUSA-N	503.665	3.349	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260959706	KYDZXQLXWXIGFS-MSOLQXFVSA-N	540.082	3.455	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	260992534	QHDSTLAAQWYZMH-UXHICEINSA-N	519.664	3.110	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261017858	VRVSSICDUKNJKX-UXHICEINSA-N	519.664	3.110	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	261032644	JSYIFRFPKUCMPL-ROUUACIJSA-N	521.611	3.043	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)N(C)C)c1	261075738	QNAHKKMHQRHAGG-HXUWFJFHSA-N	520.671	3.387	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(N5CCCCC5)o4)c(=O)n32)cc1OCC	408933238	IRPZIYABUWHSQR-QKSFETHESA-N	537.638	3.399	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OCC	408956189	ZBZJJZJVGXPJCK-XQAWFANUSA-N	601.077	3.411	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C3/C(=O)Nc4ccc(C)cc43)c2=O)=N1	409113276	HIEUCDHXUFYWIO-UVDRRRQGSA-N	547.633	3.226	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2)cc1OC	409172442	IFHVIIKVBOYPBY-UHFFFAOYSA-N	513.591	3.387	0	40	KGAB	
CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C	409363355	VPSSRLIYUBMUDX-LJQANCHMSA-N	536.658	3.301	0	40	KGAB	
CC1(C)NC(=O)C[C@@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)NC1=O	643568237	SJCSSZSFFWRHDG-PXJZQJOASA-N	644.744	3.194	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	680334	YRLGGQGBRXSHAV-OBVMJLIASA-N	521.595	3.110	0	40	KGAB	
COc1ccc(CNc2nc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nc3ccccc23)cc1	2948810	SLLNJYPMVXIDOK-UHFFFAOYSA-N	537.667	3.349	0	40	KGAB	
O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3-c3ccc4c(c3)OCO4)CO[C@H]12	4270572	FKEPMHTVNNKAMW-KXTAGPOFSA-N	528.525	3.390	0	40	KGAB	biogenic,in-vitro
CCOC(=O)C1CCN([C@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	6197006	PBBNKCCHYQLKLS-RUZDIDTESA-N	534.592	3.465	0	40	KGAB	
COc1cc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc(OC)c1OC	6906316	STYHDZPOCZAIRU-QHCPKHFHSA-N	567.668	3.293	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	8438342	MCGPKRZPCCBIJL-XXMKCSCWSA-N	536.606	3.131	0	40	KGAB	
Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccco2)c1	12482143	VZZYOWWZBLPNOQ-WXVAWEFUSA-N	501.587	3.441	0	40	KGAB	
Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccco2)c1	12482167	VZZYOWWZBLPNOQ-AMGIVPHBSA-N	501.587	3.441	0	40	KGAB	
Cc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)s2)cc1	12591855	DZELKOBLCOTDFN-UHFFFAOYSA-N	505.647	3.342	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCCCOC	12887471	OPGBRKUVCJTXEJ-PCWBSFAKSA-N	502.615	3.321	0	40	KGAB	biogenic
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(S(=O)(=O)Nc4ccccc4)c3)CC2)cc1	13675357	AFERGSAHQCTKEA-UHFFFAOYSA-N	513.641	3.251	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(I)cc1	16428257	CJLMJYBCVPFKCY-UHFFFAOYSA-N	500.358	3.483	0	40	KGAB	
CCCSc1ncc(Br)c(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCC(=O)OC)n1	46085594	ZGONXFISWHBNSB-QGZVFWFLSA-N	523.453	3.152	0	40	KGAB	
CCN(CC)C(=O)C1CCN(S(=O)(=O)c2cccc3c(S(=O)(=O)N4CCC(C(=O)N(CC)CC)CC4)cccc23)CC1	98005153	RUGUBZOSOVNIBB-UHFFFAOYSA-N	620.838	3.378	0	40	KGAB	
COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2F)cc1	100337591	XJEWNPGFCWHHDO-JIPXPUAJSA-N	545.571	3.427	0	40	KGAB	
COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc(C(=O)OC)c1	103009405	WWRFPEJGZAEGGI-UHFFFAOYSA-N	528.505	3.318	0	40	KGAB	
COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)cc1OC	138648400	SOKUJSJJYQDPBI-AWEZNQCLSA-N	568.808	3.103	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)c2ccccc2O1	222614782	KRDCEYNDDIUCTR-QHCPKHFHSA-N	516.616	3.187	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl	222826505	MINCKEMCCWSQKZ-UHFFFAOYSA-N	530.068	3.091	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223284856	KIOVDJMOJDSLNH-SQJMNOBHSA-N	533.650	3.386	0	40	KGAB	
COc1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223849275	XGIFPAWNCJKPKS-UHFFFAOYSA-N	500.573	3.103	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224580464	KTMCXDBUFHXNLM-DEOSSOPVSA-N	519.639	3.467	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225452255	OVDMPECMRGERDW-AWEZNQCLSA-N	550.397	3.397	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225536661	SJCNRNNGPKZHBK-VWLOTQADSA-N	511.619	3.286	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)c2ccccc2O1	225935713	ZKHWOGGRJLHOTQ-XMMPIXPASA-N	508.596	3.462	0	40	KGAB	
COc1ccc(CN2C(=O)[C@@H]3[C@@H](C(=O)Nc4cc(C)on4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	245227629	RDEWHQOCIUJXCA-ZZZPHJIGSA-N	534.613	3.120	0	40	KGAB	
CCOC(=O)COc1c(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(I)cc1OC	408956847	ZUWNJPRPRVSPFZ-DJTCXORXSA-N	722.554	3.371	0	40	KGAB	
C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1	409156334	SAFBMRKIEXQHCX-SFHLNBCPSA-N	507.587	3.253	0	40	KGAB	
Cc1nc(S/C(=C\c2cc(I)c(O)c(I)c2)C(=O)O)n[nH]1	409189734	HXQVMGJZUKDCQO-WTKPLQERSA-N	529.097	3.246	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Cl)cc1	409268714	YBKMTBABXOMULU-UHFFFAOYSA-N	500.042	3.309	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O[C@@H](C)C(=O)O)c(Cl)c3Br)C2=O)o1	409400586	PNSUWARGRWZALZ-TXEUWIOXSA-N	557.737	3.436	0	40	KGAB	
CCc1nccn1CCCOc1ccc(CN2CCN(C(=O)COC)C[C@](O)(COc3ccc(F)c(F)c3)C2)cc1OC	585274970	SKYMGKMWTVCIHG-HKBQPEDESA-N	602.679	3.302	0	40	KGAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)cc1OC	643580892	XMHDICNCOOGCFW-KVBYWJEESA-N	793.918	3.391	0	40	KGAB	
CC(=O)Nc1cccc(NC(=O)CN2CC[C@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)c1	2037879270	KAPRLEKPHYMJJP-DEIHTGSNSA-N	601.748	3.265	0	40	KGAB	
COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)c1	931270	LLAXYLFSFHZQIZ-UHFFFAOYSA-N	517.633	3.015	0	40	KGAB	
CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1	6878361	HZPCRXSUAGRYSK-UHFFFAOYSA-N	528.660	3.439	0	40	KGAB	
CCCCN(C(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O	12927176	VQNUZZVQQFVQBY-UHFFFAOYSA-N	503.559	3.166	0	40	KGAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2)S(C)(=O)=O)cc1	20060913	LBUURSYGEQCPEE-UHFFFAOYSA-N	503.602	3.209	0	40	KGAB	
Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccc(F)cc3)c2cc(=O)n1CCN1CCOCC1	20343610	OVPBYCUPUMORFQ-UHFFFAOYSA-N	519.602	3.392	0	40	KGAB	
COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCNCC5)cc4=O)c3C)cc2)cn1	40917971	IFWGJAXMPXZADJ-UHFFFAOYSA-N	510.598	3.333	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	60018386	TVYDVVZZKUVTRH-UHFFFAOYSA-N	555.447	3.433	0	40	KGAB	
Cc1ccc(-c2ccccc2C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1	102938518	QJTHXGRJQWRZHV-UHFFFAOYSA-N	579.675	3.315	0	40	KGAB	
O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl	103089674	JBGKKQBPEJYDBZ-UHFFFAOYSA-N	554.024	3.304	0	40	KGAB	
Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)cc1	138864718	VIQFQOOJYRWWRD-CQSZACIVSA-N	508.756	3.086	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223795997	IVAODPJADCCKSM-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224088295	NPYKEBDXNXKQKM-SFHVURJKSA-N	510.056	3.304	0	40	KGAB	
CN(C)S(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)c1ccccc1F	224311487	PYRFDHRPJUTZTM-UHFFFAOYSA-N	604.726	3.232	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	224550879	PXDUJDDMYOUJTH-JOCHJYFZSA-N	507.628	3.324	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224616577	PZSHYAXSOZNYSY-VWLOTQADSA-N	515.676	3.370	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224760962	JQUWCDSADUOTEU-QFIPXVFZSA-N	513.582	3.450	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225450243	ZMYWBPXSEJLNBS-DEOSSOPVSA-N	545.702	3.380	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225503413	YZEFXBYAAIUMIH-HYBUGGRVSA-N	503.665	3.492	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225580603	KXNMDCUQUNTQIX-RUZDIDTESA-N	553.681	3.164	0	40	KGAB	
O=S(=O)(NC[C@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C[C@@H]2CCCO2)cc1	231681384	OSIFQYGWJHSZFK-UXHICEINSA-N	529.080	3.167	0	40	KGAB	
O=S1(=O)NC[C@H](O)CN(Cc2ccccc2Cl)C[C@]2(COc3cc(-c4ccccc4F)ccc31)C[C@H](O)[C@H](O)C2	253400994	MGJZGBYASNVPAR-PIENVQBSSA-N	591.101	3.182	0	40	KGAB	
CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@H](O)[C@]1(C)O[C@H]41	255244005	NEWMWGLPJQHSSQ-MFRKNMDTSA-N	676.844	3.029	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)c1	260740256	MPJLRNXXJPMITD-NEKDWFFYSA-N	593.702	3.258	0	40	KGAB	
CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)sc2c1CCCC2	408693084	GBIRQKAPVZXYGA-UHFFFAOYSA-N	508.618	3.085	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)O)c(OC)c4)c(=O)n32)c(OC)c1	408976567	GGBHFALIOOHIJS-ZKEKZPBLSA-N	615.664	3.363	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1	409140005	CQXPSRPGRQNJBE-UDWIEESQSA-N	638.436	3.472	0	40	KGAB	
CCc1nccn1CCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(F)c(F)c(F)c3)C2)cc1OC	585287777	RGHNMYYRMLIZNM-IGKIAQTJSA-N	535.563	3.327	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	1062303	FOYKNLAJPADWLF-OFHGOEMBSA-N	559.438	3.284	0	40	KGAB	
COc1cc(C(=O)NCCn2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc(OC)c1OC	1896736	KVFHCPZMMKNWOC-UHFFFAOYSA-N	561.620	3.455	0	40	KGAB	
COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3ccc[n+](C)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	4777994	NCXMVEKAMNDDND-JYVYKJRCSA-N	534.541	3.098	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1	6156987	NZVWSROUAQGXAR-JOCHJYFZSA-N	522.631	3.060	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCN(c4nc5ccccc5s4)CC3)cc2c1	6198010	JRDMCIMSTWODDI-DEOSSOPVSA-N	530.658	3.245	0	40	KGAB	
CCOC(=O)CNC(=O)[C@H](c1ccc(OC)c(OC)c1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc2ccccc12	6546945	BYTLOOJOTXUPNB-VWLOTQADSA-N	591.646	3.062	0	40	KGAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)cc2)cc1	6822141	WCBASGBJPCKEBB-NFBKMPQASA-N	521.643	3.378	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	9334143	QCMKIZDAQKVOEB-XPCGLTFESA-N	506.580	3.122	0	40	KGAB	
COc1ccc(CCNC(=O)Cn2c(=O)c3sccc3n(Cc3cc(C)ccc3C)c2=O)cc1OC	9598799	CUCRWLXIMMZDGE-UHFFFAOYSA-N	507.612	3.266	0	40	KGAB	
COc1cc2c(cc1OC)[C@H]1[C@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)c3ccccc3C(=O)N1CC2	12139780	LTJXKBRUNYMYIV-FTJBHMTQSA-N	515.566	3.118	0	40	KGAB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)C1=O	12567590	BVIMXYDGXMCWET-AREMUKBSSA-N	515.551	3.256	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCN(c4cccc(C)c4C)CC3)cc2c1	19972921	FXJXEQWLKDXLNG-SANMLTNESA-N	501.635	3.252	0	40	KGAB	
COc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c1	38140486	UFLKVIAUOKBOGN-UHFFFAOYSA-N	540.617	3.056	0	40	KGAB	
Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59852038	RYNUITBAPXTHER-UHFFFAOYSA-N	569.705	3.226	0	40	KGAB	
O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1ccccc1C(=O)NC[C@H](c1cccs1)N1CCOCC1	97983803	XWZFPNMYXMNMPG-PSWAGMNNSA-N	554.738	3.416	0	40	KGAB	
COc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc(OC)c1OC	100334989	DGXLOWGFEYPGKY-PBBNMVCDSA-N	603.632	3.256	0	40	KGAB	
Cc1c2c(=O)n(-c3ccccc3)nc-2c2c(n1CCCN1CCOCC1)OC(=O)C[C@H]2C(=O)Nc1ccccc1	100432827	YSCOTVJDKCHUSK-HSZRJFAPSA-N	541.608	3.201	0	40	KGAB	
COc1ccc(NC(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cn1	108450669	HGFJKMWFKUVASE-NRFANRHFSA-N	548.596	3.317	0	40	KGAB	biogenic
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222853379	VHINUGIHNCRNHI-MHZLTWQESA-N	537.682	3.464	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(OC)cc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1	222937420	PEFTZOZJSFMFRQ-JOCHJYFZSA-N	553.681	3.199	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223134224	PLODFGHAQGZYND-WOJBJXKFSA-N	549.665	3.475	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223269724	AWXLLYVACANBBH-IBGZPJMESA-N	535.638	3.087	0	40	KGAB	
Cc1ccccc1CN(C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O)[C@@H](C)C(=O)NC1CCCC1	223784924	UPWJOPGYJVGWOH-FQEVSTJZSA-N	511.644	3.396	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223946556	BZNQUIKCZWEQNU-GOSISDBHSA-N	524.481	3.467	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224106678	FHUCPJDJRYPGSV-LJQANCHMSA-N	506.068	3.479	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2cccc(Br)c2)cc1	224206063	UONKPQAXSMNBDY-UHFFFAOYSA-N	610.552	3.398	0	40	KGAB	
COc1ccc(S(=O)(=O)NCc2ccc(CN3CCOCC3)cc2)cc1C(=O)N1CCCCCC1	224560547	DIXYFPFFVRJTHT-UHFFFAOYSA-N	501.649	3.022	0	40	KGAB	
COc1cccc(OCCNC(=O)CCCN(c2ccc(I)cc2C)S(C)(=O)=O)c1	224835636	IFFKBJXSHLYERV-UHFFFAOYSA-N	546.427	3.350	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225532549	AXOFGBBNNHERKO-AREMUKBSSA-N	537.682	3.464	0	40	KGAB	
O=C(c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)N1CCOCC1	225744550	WFDZZVQPRQNSPF-UHFFFAOYSA-N	509.609	3.385	0	40	KGAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N([C@H](C(=O)O)C(C)C)C(=O)[C@@H]43)[C@@H]12	245228986	KSBZEHSLYUXFIO-RZMOCUQRSA-N	514.625	3.028	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260841858	AWSCANATJBWWGH-QGZVFWFLSA-N	540.480	3.166	0	40	KGAB	
COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2cc(C)cc(C)c2)cc2cc(Br)ccc21	408580406	QMROUPDWRMWHBQ-UHFFFAOYSA-N	501.381	3.496	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408876089	MQRQCOICCRNVBC-VLOXRPPESA-N	514.003	3.490	0	40	KGAB	
COc1ccc(OC)c([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)c1	409022492	BUXJRQZNBUXLTR-GSTODIIQSA-N	574.659	3.195	0	40	KGAB	
CS(=O)(=O)N(Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccccc1	409024995	JPWBJKDMIBCXKU-UHFFFAOYSA-N	507.612	3.340	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)cc1OC	409121642	XMVWWYJGRCGFQW-UHFFFAOYSA-N	504.346	3.022	0	40	KGAB	
CC(C)[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)C2CCN(C(C)C)CC2)CC(=O)N1	643555926	BTCCOSDDKUBTAQ-HSZRJFAPSA-N	521.102	3.332	0	40	KGAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2)CCC(=O)NC2(CCCCC2)C(=O)N1	643572135	PVOCFGOSVBOFJC-UIOOFZCWSA-N	562.711	3.276	0	40	KGAB	
CN1CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2F)CC(=O)N(Cc2ccccc2)CC1=O	643574713	LIRMCJZRJIWGIE-FJQKOURKSA-N	707.803	3.280	0	40	KGAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)ccc1OCCn1cc(C)cn1	2037946856	HUKLLAWTBAOXPI-UIOOFZCWSA-N	502.011	3.309	0	40	KGAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(Cl)cc2Cl)CC1	12521996	NYQCPVKNGARSOM-UHFFFAOYSA-N	527.474	3.409	0	40	KGAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c1	12528862	USYJKNBBVQYPEI-UHFFFAOYSA-N	513.538	3.454	0	40	KGAB	
O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1	12917121	OQRMRANRUFJLAU-UHFFFAOYSA-N	508.987	3.186	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	13140101	AEGZWUNMRWJLOL-UHFFFAOYSA-N	504.678	3.269	0	40	KGAB	
CSc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C(=O)N1CCOCC1	26117599	MKUGPEQVCIRTLQ-UHFFFAOYSA-N	510.081	3.354	0	40	KGAB	
O=C(Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NC3CCCC3)c2=O)cc1)NC1CCCCC1	45921946	UCZCUURFMVONNS-UHFFFAOYSA-N	502.615	3.203	0	40	KGAB	
C[C@]12C(=O)N(CCN3CCOCC3)CC(=O)N1C[C@H](c1ccc(Br)cc1)c1c2[nH]c2ccccc12	70696852	PNYCUUVOINHGDX-ZBLYBZFDSA-N	537.458	3.294	0	40	KGAB	biogenic
COc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(OC)c3)[C@H](C)C2)ccc1Cl	95946082	LSYVLBKOROTCMX-CYBMUJFWSA-N	509.433	3.094	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2cccc(F)c2)cc1OC	100413172	JQIISYVCTFRNOS-HFZDXXHNSA-N	539.560	3.235	0	40	KGAB	
O=C(CCCCCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2cc3c(cc2c1=O)OCO3)NCc1ccc2c(c1)OCO2	102755808	CFLSXPLEWGFXJJ-FQEVSTJZSA-N	610.689	3.118	0	40	KGAB	
COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)S(=O)(=O)c1ccccc1	140135984	WHMMUABCBYACLM-UHFFFAOYSA-N	567.649	3.428	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCO2	222698732	HZRYQAQDPKGIQF-IBGZPJMESA-N	517.648	3.212	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	222879377	JAKCDRMAZYTDRN-NRFANRHFSA-N	539.654	3.105	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223001077	UZIVERIIXFVJRK-SFHVURJKSA-N	524.481	3.385	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223167457	HZPLOFIBTONELQ-NXCFDTQHSA-N	501.627	3.412	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223247485	XTSBVJKJDWUEOI-NRFANRHFSA-N	503.665	3.492	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223893545	XRSJPPPJUGGNJT-HNNXBMFYSA-N	546.473	3.330	0	40	KGAB	
Cc1ccc2c(c1)O[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N3CCCCC3)cc1)CN2S(=O)(=O)c1ccccc1	224401006	OZGFFWNNXDFYJA-NDEPHWFRSA-N	599.731	3.321	0	40	KGAB	
O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224469968	ZRQMZVWTHNSGDY-UHFFFAOYSA-N	628.556	3.405	0	40	KGAB	
O=C(NCc1cccc(CN2CCOCC2)c1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1	224737037	VFBDLYJIGFMXHK-UHFFFAOYSA-N	506.068	3.030	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224960838	XWNOSJWHFGWVAC-HSZRJFAPSA-N	509.619	3.353	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225561313	CTCWVRFHYWWXBC-RUZDIDTESA-N	511.619	3.286	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	261010203	GTMOODBRXLTDNC-RTBURBONSA-N	507.628	3.322	0	40	KGAB	
CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C(=O)N1CCC(C)CC1	408714527	APZIENAMKIRSKJ-UHFFFAOYSA-N	553.728	3.102	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OCC(=O)N1CCOCC1	409194000	KCNHBAJBSCXZAT-XKZIYDEJSA-N	557.650	3.330	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)c(Br)cc1OCC(=O)OC	409227028	OHRDJKDYMIYRTN-VXLYETTFSA-N	560.401	3.493	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)ccc1OCC(N)=O	409340529	YOVGHMKSUNOWBA-ZDLGFXPLSA-N	534.388	3.387	0	40	KGAB	
CCOC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)c1	409376463	AYPOWUWXPFJQBK-VXKWHMMOSA-N	505.479	3.338	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCc4ccc(C(=O)O)cc4)c(OC)c3)C2=O)o1	409399507	JLLVAACOEJHCFK-GRSHGNNSSA-N	536.493	3.454	0	40	KGAB	
CCn1nc(-c2ccccc2)cc1C(=O)N1CCC2(CCCCOC[C@H](C)NC(=O)[C@H](C)NC2=O)CC1	643564201	WLVUKZMUGGFZSY-SFTDATJTSA-N	509.651	3.002	0	40	KGAB	
C[C](Cn1cnc2c(N)ncnc21)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C	1560410117	NWOQYKLKYUIAQP-UHFFFAOYSA-N	518.440	3.199	0	40	KGAB	
CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br	3986667	ZNSULAZTNWFKEW-UHFFFAOYSA-N	547.458	3.040	0	40	KGAB	in-vitro
COc1ccc(C(OC[C@H]2O[C@@H]3[C@@H](Oc4nc(=O)ccn43)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	4015452	OEIRLWHCGAICDW-AOGFTHLWSA-N	528.561	3.289	0	40	KGAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2cccs2)cc1	6822098	GAMJSLNZYOZZDZ-UZLBHIALSA-N	513.645	3.131	0	40	KGAB	
COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3cccc(OC)c3)N(NC(=O)c3ccccc3)C2=S)cc1	12420775	JYIPJKMTUYDUKQ-JOCHJYFZSA-N	504.568	3.380	0	40	KGAB	
CCCCN(C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O	15940764	JFONJBQLKPHWOM-UHFFFAOYSA-N	527.647	3.109	0	40	KGAB	
COc1ccccc1N1CCN([C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1	19940828	QVKZHWPYAODWLC-WXVAWEFUSA-N	529.645	3.231	0	40	KGAB	
Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)cc12	19940916	TWBVXOPNOQJURS-YIXXDRMTSA-N	513.646	3.218	0	40	KGAB	
CC(=O)c1ccc(N2CCN(C(=O)CCc3nnc4n(CCCOC(C)C)c(=O)c5ccccc5n34)CC2)cc1	33356682	HEFQRWZLXLKVBG-UHFFFAOYSA-N	544.656	3.343	0	40	KGAB	
COc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(F)cc5)sc4n3)CC2)c(OC)c1	35447132	LWDKOCINPLWBJF-UHFFFAOYSA-N	524.578	3.324	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C\c2ccc(OC(F)F)cc2)C1=O)c1ccc(=O)n(Cc2ccccc2)n1	97980374	KLWOMOKFVQSXAS-ZHZULCJRSA-N	526.521	3.359	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC3CCCCC3)c3ccc(C)o3)n2)cc1OC	100277038	YIRVTUIRXBFBGJ-AMGIVPHBSA-N	566.659	3.457	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cc(C)cc(C)c2)cc1OC	105887836	DDHAGQKHKGESJA-UHFFFAOYSA-N	603.719	3.176	0	40	KGAB	
CC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1	136571720	UIZBDNLQEIRAGG-FBLLAGFSSA-N	513.598	3.185	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccccc2)c1	215978907	BSIKRDYMXONHHB-UHFFFAOYSA-N	583.648	3.129	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	222449484	LYVIFMKJSWVLGR-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	222853469	DIBKSELENYGNLU-MHZLTWQESA-N	537.682	3.410	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224542967	OTFDNAPVXFGJDU-HSZRJFAPSA-N	519.639	3.467	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225163394	IJQODMLERBDTRD-KRWDZBQOSA-N	506.024	3.208	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225708106	BRLUHBPCSLUQRY-QGZVFWFLSA-N	550.475	3.173	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225727566	DVKFNMVWGULXRX-QFIPXVFZSA-N	519.664	3.110	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	260787237	LAHWNYVFYHVIIR-HXUWFJFHSA-N	501.649	3.327	0	40	KGAB	
CC(C)(CO)c1cc2cc(NC(=O)C3(c4cccc5c4OC(F)(F)O5)CC3)c(F)cc2n1C[C@H](O)CO	301054874	NXDMCSXKTNIDTQ-HNNXBMFYSA-N	520.504	3.395	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2Cl)cc1	408562373	PEJIUTHJDUKDDQ-UHFFFAOYSA-N	536.031	3.146	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC	409107629	SQBAFAOSIDVCJK-YJADQXIJSA-N	633.508	3.431	0	40	KGAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1	409171506	CMMLCUFSCJOGOQ-UHFFFAOYSA-N	503.602	3.453	0	40	KGAB	
CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC	409233757	WSMNQBHABRXOBE-MHWRWJLKSA-N	504.337	3.396	0	40	KGAB	
O=C(c1ccc2[nH]ccc2c1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643580704	NWWQOGFNVNNFJT-RRPNLBNLSA-N	534.657	3.127	0	40	KGAB	
CC(C)(C)CCN1CCC2(CCOc3cc(-c4cccnc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1	1548890634	URBBLROARLBONC-RPWUZVMVSA-N	556.729	3.042	0	40	KGAB	
CO[C@@H](C)C(=O)O[C@@H](C)C(=O)Oc1cc2occ(-c3ccc(OC(=O)[C@@H](C)OC(=O)[C@@H](C)OC)cc3)c(=O)c2cc1OC(=O)[C@H](C)OC(=O)[C@H](C)OC	2060993690	PHQJSUPVZGVLNA-HQZKGGBDSA-N	744.699	3.076	0	40	KGAB	
C[C@@H](CC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@H](CC[C@@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	2061000457	UNCMRQFSKAVFQU-JOQPDSLZSA-N	638.883	3.296	0	40	KGAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccccc1Cl	1821501	HIKPNDXMVLQGHP-CVGPFBNFSA-N	526.998	3.004	0	40	KGAB	
CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NS(=O)(=O)c5ccc6ccccc6c5)CO[C@H]34)n2)cc1	5399419	DHQABDZNQROGAA-GWMMUDDPSA-N	531.638	3.288	0	40	KGAB	biogenic,in-vitro
COCCn1/c(=N\C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2cc(F)cc(F)c21	12354627	FFQHJRRRQGAHBV-BSYVCWPDSA-N	501.602	3.217	0	40	KGAB	
Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)o1	12714955	ZGAVGCRSCJQZDA-LAUBAEHRSA-N	511.604	3.026	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(c2cccc(C)c2C)CC1	19973209	LWVNXKBGMGDPHY-AREMUKBSSA-N	501.635	3.306	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3c(=O)n2NC(=O)c2ccccc2)CC1	33357813	GQGRRWILSLTBPQ-UHFFFAOYSA-N	529.622	3.230	0	40	KGAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=C(C(=O)OCC)[C@H]1c1ccc(Br)cc1	33358275	NFYDNBABJOZHST-LJLZWOEMSA-N	634.346	3.465	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	59851932	OOZWTAILAAUZGO-UHFFFAOYSA-N	613.636	3.222	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccc(C)cc2)cc1	60028652	ILWPVCWAJSPEMT-UHFFFAOYSA-N	567.649	3.428	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccccc4CN4CCOCC4)c(=O)n2C3)cc1	67870566	GGQTVNBPRVVLOU-LADGPHEKSA-N	562.692	3.114	0	40	KGAB	biogenic,in-vitro
COc1ccc(C(=O)N[C@H](C(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)C(C)C)cc1	98008873	QQSFEAZZIHPREJ-JFLYLQGUSA-N	525.583	3.031	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)cc1OC	100277666	UGJPGKUQJZEJMG-FNZWTVRRSA-N	580.667	3.386	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2F)[C@@H](C(=O)NC[C@H]2CCCO2)c2c[nH]c3ccccc23)c1N	100325855	YHOXROHCWXUGBI-JLCFBVMHSA-N	536.589	3.128	0	40	KGAB	
CC(C)CN(C(=O)COC(=O)CCC(=O)c1ccc(Cl)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	102956715	CLPVRSHHKDSNNS-UHFFFAOYSA-N	547.033	3.077	0	40	KGAB	
C[C@H](OC(=O)c1cc(Br)ccc1Cl)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	103109215	XIJXAEMCKVDMIF-ZDUSSCGKSA-N	531.812	3.307	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	103626939	GMXOXHIUIXDRFN-BJJGPXNVSA-N	557.422	3.298	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	108787479	CNNNCIGHRRNOFT-ARLGEPFESA-N	526.570	3.370	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	222475009	TZWBLGXRIKJEPM-DEOSSOPVSA-N	503.665	3.492	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	222557856	QOTNMGLXNLMPNJ-VWLOTQADSA-N	511.619	3.286	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222601347	DAEPEONFZKRIBP-GBXCKJPGSA-N	520.671	3.203	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222818226	PJVIZPLXWDTSOU-QFIPXVFZSA-N	510.056	3.447	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222894375	CNEJYVNXTKIJKT-DEOSSOPVSA-N	561.701	3.345	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222903892	YWMYWQKKLHOTAK-OAHLLOKOSA-N	530.872	3.422	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223389377	RTRGJVMMWYUZGD-FQEVSTJZSA-N	515.554	3.033	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223660011	UZZZRXYEYGVZEA-HSZRJFAPSA-N	561.701	3.345	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224890474	WRLKIKLYCNHSJO-HSZRJFAPSA-N	533.691	3.358	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225469660	BFJZRAKMZNUJOV-DENIHFKCSA-N	519.664	3.192	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O	225530649	KETNCRZNKHYEKK-SANMLTNESA-N	507.656	3.456	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225653741	JOPSTGKPVWVPOP-WIYYLYMNSA-N	507.628	3.322	0	40	KGAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1	408556964	FNHODXRPVBIFPV-UHFFFAOYSA-N	550.077	3.213	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1ccccc1	408979930	DOYRZQVAPZHVCX-NWJPQEHXSA-N	540.597	3.399	0	40	KGAB	
Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Cl)c(OCC(=O)O)c(Br)c3)C2=O)c1	409096296	JLIMGQMGZZWQSH-LZYBPNLTSA-N	522.739	3.406	0	40	KGAB	
COc1cc([C@H]2CC(=O)N=C3N=CNN32)cc(Br)c1OCC(=O)Nc1ccc(Br)cc1	409382466	MQKJQZOWHBXPCC-OAHLLOKOSA-N	551.195	3.414	0	40	KGAB	
COCC(=O)N1CCN(Cc2cccc(OCCCn3ccnc3C)c2)C[C@](O)(COc2ccc(F)c(F)c2)C1	585273910	GHUQPCNLBORHEB-GDLZYMKVSA-N	558.626	3.040	0	40	KGAB	
CC(=O)O[C@H]1[C@H](O[C@@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O)[C@@H]4C2(C)C)OC[C@@H](O)[C@@H]1O	605848696	KILZIJKCZIGLFJ-PNMZNYEESA-N	664.877	3.471	0	40	KGAB	
Cc1ccc(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)cc1	4236724	BXIVGJPVRNNTBU-JNGDMFNZSA-N	502.652	3.471	0	40	KGAB	biogenic,in-vitro
O=C(O)C[C@H](NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	5030897	USXKMIMHKQJFIE-DQEYMECFSA-N	562.575	3.118	0	40	KGAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1	6089833	FKXJQHQFTSCWNF-NRFANRHFSA-N	508.604	3.065	0	40	KGAB	
CC(C)CCNC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(=O)NC2CCCCC2)c1N	6133965	ZIMOUVYURHPBHV-UHFFFAOYSA-N	529.663	3.321	0	40	KGAB	
CCN(CC)CCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1	6511239	JRGLPSHAUXZPQF-VAVYLYDRSA-N	611.719	3.093	0	40	KGAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@H](C(=O)NC1CCCCC1)c1ccco1	6600086	AZMYJRUHWOTKEL-SANMLTNESA-N	554.648	3.396	0	40	KGAB	
CC[C@H](C(=O)NCCC(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccccc1F	6821187	CVTRVUPKJIWEKS-HXUWFJFHSA-N	512.586	3.471	0	40	KGAB	
COc1ccc([C@@H](C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1	7059158	ZJASRKUIOAKXQK-DEOSSOPVSA-N	559.604	3.266	0	40	KGAB	
CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccc(F)cc2s1	9604245	NBTVVHUNUKBIKO-UHFFFAOYSA-N	520.652	3.445	0	40	KGAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O	20042196	XJVYBDVWKYOFGA-QFIPXVFZSA-N	502.618	3.374	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1C	59929904	OPHGQEALHZCWKC-XMMPIXPASA-N	554.621	3.495	0	40	KGAB	
CC(=O)NC[C@H]1CN(c2ccc(OCC3(OP(=O)(O)O)CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1	68045318	MNABRWLVTSGIMU-FQEVSTJZSA-N	706.592	3.301	0	40	KGAB	
CC(=O)N[C@H]1[C@H](Sc2nc3ccccc3n2Cc2ccc(Cl)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	70712212	QLRNPLXNBHUTBN-ACFIUOAZSA-N	604.081	3.486	0	40	KGAB	biogenic
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C)cc1	100095380	DRPPGUSENSAWGW-UHFFFAOYSA-N	529.640	3.377	0	40	KGAB	
Cc1cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2sccc2C)ccc1-n1cnnn1	100335993	VJYKNGVELPEFFQ-HFZDXXHNSA-N	571.667	3.155	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(C)ccc3C)S(=O)(=O)N(C)C)cc2)cc1	113490363	GKKIKABGIGPBAD-UHFFFAOYSA-N	546.671	3.364	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223008888	CLHYHJHNLJTISZ-HNNXBMFYSA-N	622.323	3.373	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	225579414	PCKIIYJVPYMCNT-SANMLTNESA-N	507.656	3.456	0	40	KGAB	
CCN(CC(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1cc(C)ccc1C	225931794	SBSRQZROPFJOOB-SANMLTNESA-N	535.666	3.467	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)c2ccccc2O1	226053254	YIAIOKOFYKYMPP-AREMUKBSSA-N	538.622	3.204	0	40	KGAB	
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCN(C(=O)C4CCN(C(=O)OC(C)(C)C)CC4)C3)n2)[nH]n1	257230709	GDNSDWPVGRDQIV-NRFANRHFSA-N	567.739	3.042	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	261012125	UNHIKULEADNWKF-MOPGFXCFSA-N	524.083	3.489	0	40	KGAB	
COCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)c(Cl)c2)cc2cc(Br)ccc21	408578733	LTOYUQMAWFFBPJ-UHFFFAOYSA-N	507.772	3.451	0	40	KGAB	
CCOC(=O)COc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(I)cc1OC	409039889	XHCTYUKXSHGDHM-GXPYYPFNSA-N	662.502	3.353	0	40	KGAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OC)c(OC)c2)C1=O	409225801	LFKMFXGDCCEANT-LICLKQGHSA-N	535.338	3.402	0	40	KGAB	
CCn1nc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](CC(C)C)NC(=O)C2)cc1C	643556923	SGYJRQNWIKIILH-HXUWFJFHSA-N	518.058	3.441	0	40	KGAB	
Cc1nc(O)nc(O)c1CC(=O)N1CCC2(CCCCc3ccccc3OC[C@@H]3CCCN3C2=O)CC1	643557116	FHERXLBOJHXVHG-NRFANRHFSA-N	508.619	3.144	0	40	KGAB	
Cc1nn(C)c(C)c1CC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](CC(C)C)NC(=O)C1	643557324	YPALKOSEAJBFCI-NRFANRHFSA-N	532.085	3.195	0	40	KGAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)COc2cccc(F)c2)CC(=O)N1	643559455	XWBSRTJLBOPVHE-QFIPXVFZSA-N	520.001	3.430	0	40	KGAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CCC(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)cc1OC	643566853	KTJAMCUHGAWURY-VMPREFPWSA-N	644.769	3.348	0	40	KGAB	
CC(=O)N[C@H]1[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)C2(C)C)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	952844631	DGJYXRGKFXEUEM-OBARFWANSA-N	822.046	3.026	0	40	KGAB	biogenic,in-vitro
O=C(c1cn2cc(Cl)ccc2n1)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1	1565556182	YBIQWDPUBQHVDS-WXVAWEFUSA-N	501.974	3.420	0	40	KGAB	
CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	1374856	IESGVMLNQKEEEQ-QHCPKHFHSA-N	513.558	3.476	0	40	KGAB	
COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1	2338380	AVNAOUZUIYSOHK-UHFFFAOYSA-N	522.406	3.175	0	40	KGAB	
CC[C@H](Sc1nnc2c3cc(Br)ccc3n(C)c2n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	2750996	LIAZRMPZZCSZOD-INIZCTEOSA-N	535.449	3.436	0	40	KGAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)[nH]c1=O	3431970	BBORIKOXEOZHLF-UHFFFAOYSA-N	536.592	3.465	0	40	KGAB	
O=c1nc(C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]c2c1nnn2Cc1ccc(F)cc1	6161792	DGPOCBPJLCMFLC-UHFFFAOYSA-N	536.511	3.289	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cccc(Cl)c4)CC3)cc2c1	6162960	XPZRGKPRNJDIJD-WIOPSUGQSA-N	536.036	3.267	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccn(OCc2ccccc2F)c1=O	9489596	FGJNIWXBORHJNF-UHFFFAOYSA-N	500.533	3.126	0	40	KGAB	
Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)co2)n1	9829306	ANRPVRUMZONHAK-UHFFFAOYSA-N	501.586	3.424	0	40	KGAB	
COc1ccc(OC)c(CCNC(=O)CCc2nnc3n(CCCOC(C)C)c(=O)c4ccccc4n23)c1	9831638	DYBWUQWTWQOULS-UHFFFAOYSA-N	521.618	3.168	0	40	KGAB	
Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)o1	12472967	DMZFUVBAIQIEMY-FQEVSTJZSA-N	509.613	3.487	0	40	KGAB	
Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCCN3CCOCC3)c(=O)[nH]c12	19823700	JLBPUGVAEKHXCY-UHFFFAOYSA-N	508.644	3.164	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)cc1	70686574	YYEQRMIFSLTVNZ-LVXARBLLSA-N	566.699	3.191	0	40	KGAB	biogenic
COc1cc(OC)c(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)cc1Cl	72329688	YXALRENUPMEILU-UHFFFAOYSA-N	513.894	3.101	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1F	103024381	OVVAZJKMGGDWGM-XWALVKJWSA-N	538.022	3.485	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)cc2)n1	215964657	NPVANBIZKADVNV-UHFFFAOYSA-N	536.035	3.276	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222465686	NVZPPUBRYLDCEV-DENIHFKCSA-N	519.664	3.192	0	40	KGAB	
Cc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(F)cc2)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	222855296	ONUFWKYMZNVLAV-QHCPKHFHSA-N	583.682	3.268	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O	222867620	XUWIOQQKQOKMKQ-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223465260	CRSRIIMQFKYUOR-SANMLTNESA-N	523.655	3.486	0	40	KGAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223478577	BEUPIPDTTYYAIM-SANMLTNESA-N	523.655	3.486	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223815270	GWUIIHATRFVYKT-HSZRJFAPSA-N	524.634	3.301	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225401172	LSZKKYJIBQQSGT-IAGOWNOFSA-N	511.591	3.071	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225623118	KPXIYPQBXYZFQH-CQSZACIVSA-N	512.415	3.080	0	40	KGAB	
CC(=O)O[C@H]1[C@H](CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	253522750	PPFUFQNAUPRSAK-LVJKMVEISA-N	792.743	3.119	0	40	KGAB	
Cc1nn(C)c(C)c1CC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1	257338576	YYAPBSFRZZRSAW-MHZLTWQESA-N	516.086	3.085	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	260758612	LNUHKBNFPQNEFZ-RUZDIDTESA-N	523.655	3.237	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260819850	XUSNLVLRQRMLHK-HXUWFJFHSA-N	503.665	3.410	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260878526	BSRXMMNRAKBUHW-WOJBJXKFSA-N	503.665	3.356	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2ccc(Oc3ccccc3)cc2)cc1	408575547	MIRZVNFOISUQCX-UHFFFAOYSA-N	509.628	3.431	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c2ccccc2)cc1	408614082	ZXLRDVDPBQVERT-UHFFFAOYSA-N	526.567	3.493	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(Cl)c(Cl)c1	408629628	FJHAXMCPZRIBFC-OAHLLOKOSA-N	500.404	3.307	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3C)S(C)(=O)=O)cc2)cc1	408924614	KSIUWXKIOXEHEQ-UHFFFAOYSA-N	503.602	3.209	0	40	KGAB	
CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n21	409012961	JLBUUORDHUGOQF-MKWGYRPRSA-N	552.649	3.231	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(OC)c(OC)c2)c2ccccc2OC)cc1	409028052	IZVHYBIRPWWPLD-UHFFFAOYSA-N	514.600	3.275	0	40	KGAB	
CS(=O)(=O)CC[C@H](C(=O)OCc1ccccc1)N1C(=O)c2ccc(C(=O)OCc3ccccc3)cc2C1=O	409177435	AMVAFPNDAOONRQ-XMMPIXPASA-N	535.574	3.186	0	40	KGAB	
COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1OC	409387638	CXXPJRWSXDWXTD-KRWDZBQOSA-N	511.438	3.226	0	40	KGAB	
O=S1(=O)C[C@@H](O)[C@@H](N(c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)S(=O)(=O)c2ccc(Br)cc2)C1	575420498	CGLPQKILSVNXCB-FCHUYYIVSA-N	680.418	3.366	0	40	KGAB	
Cc1ccc([C@@H]2CN(C(=O)CN3CCC4(CCCCc5ccccc5OCCNC4=O)CC3)CCO2)nc1	643558483	NEXCBBCKKKKYCD-MHZLTWQESA-N	520.674	3.294	0	40	KGAB	
CCN1CCN(CCNC(=O)CC[C@@H](C)[C@H]2CC[C@@H]3[C@H]4[C@H](O)C[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4C[C@H](O)[C@@]32C)CC1	1889201595	XXDJOXFBWKRXPZ-JIOLRLNESA-N	547.825	3.118	0	40	KGAB	
COc1cc(OC(=O)[C@H](C)OC(=O)[C@H](C)OC)c2c(=O)c(-c3ccc(OC(=O)[C@@H](C)OC(=O)[C@H](C)OC)cc3)coc2c1	2061000579	HGNWXDRITKGWDA-FJIDUMEYSA-N	600.573	3.213	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1ccc(Cl)cc1	2063932	GOGSCQZGRREEMW-AGGMBTAESA-N	507.999	3.188	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)n1	2668880	DIYJCCGJIDTHQL-UHFFFAOYSA-N	515.617	3.013	0	40	KGAB	
Cc1c(NC(=O)COC(=O)C[C@@H]2c3ccccc3CCN2S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	3226728	SNPQDNCRCSQHAD-AREMUKBSSA-N	574.659	3.345	0	40	KGAB	
COc1cc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4OC)CC3)c(=O)[nH]c2cc1OC	20084169	PGQGOZPIKMKZIZ-RUZDIDTESA-N	533.633	3.207	0	40	KGAB	
CCn1cc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCCN2CCOCC2)c2ccccc21	25180128	FLNAKSUCBQTLKP-MOHJPFBDSA-N	520.630	3.288	0	40	KGAB	
O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)c1ccc(N2C(=O)/C(=C/c3ccccn3)N=C2c2ccccc2)cc1	36692412	BDUAGYXIBDZPOU-BJYRUZDYSA-N	506.522	3.065	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1Cl	59851974	HUTPYVUYNBHHSK-UHFFFAOYSA-N	594.111	3.165	0	40	KGAB	
COc1ccc(CCN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1OC	100284493	HAIHUNQCADRCQC-DEOSSOPVSA-N	569.659	3.466	0	40	KGAB	
Cc1ccc(C(=O)COC(=O)[C@@H](CCCCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1C	100743910	IWKNCCCMNBRBGE-ORONLOSLSA-N	584.669	3.182	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222470826	ABOYYFUVRNSCIW-UZUQRXQVSA-N	525.618	3.462	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223220765	MWQHEGJBFLZFMX-SFHVURJKSA-N	538.066	3.211	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223222141	GOUYRZVFDLBBMN-XMMPIXPASA-N	555.628	3.346	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	223378437	TXEWVBPYLHQXDI-SANMLTNESA-N	539.654	3.453	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223579366	HVFWTLIXZAZISJ-QFIPXVFZSA-N	519.664	3.194	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)cc2)cc1OC	223846038	TYNKVYDIVXSYFQ-KRWDZBQOSA-N	532.640	3.423	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224617004	UHKMYRLMEOXWSB-XMMPIXPASA-N	545.702	3.379	0	40	KGAB	
COc1cccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)CC(C)(C)C)[C@@H](CNC(=O)[C@@H]3C2)O4)c1	253402775	ORFLRFWTEOALDZ-BJBOMGFNSA-N	606.764	3.389	0	40	KGAB	
CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccccn1)c1ccccc1)S(C)(=O)=O	260725499	XFLJXXCLQFAHLG-DEOSSOPVSA-N	515.035	3.013	0	40	KGAB	
Cc1c(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	408776802	RLYSAYDMXHHKJD-UHFFFAOYSA-N	504.612	3.039	0	40	KGAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(SC)cc1)C(C(=O)OCC)=C(C)N=2	408926894	UYKISVWEJNLPHA-BQKWAYIGSA-N	552.674	3.462	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4ccc(OC(C)=O)c(OCC)c4)c(=O)n32)cc1OCC	408956684	ZJOAWMCJNJYMHY-URRXENHHSA-N	566.632	3.140	0	40	KGAB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(N)=O	408977892	KJRRIJRIWAARMH-ZSWKDXAVSA-N	628.707	3.154	0	40	KGAB	
COc1ccc2[nH]cc(CCNC(=O)COc3c4c(c(Br)c5c3C(=O)N(C)CC5)OCO4)c2c1	1547139096	GFPLUZAMMFXOCK-UHFFFAOYSA-N	530.375	3.034	0	40	KGAB	biogenic
COc1ccc(Cn2nnnc2CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C2CCCC2)cc1	1325125	CPFPPLVWZXIMNA-UHFFFAOYSA-N	502.575	3.288	0	40	KGAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4nc(C(F)(F)F)c(Cl)c4C4CC4)[C@@H]3SC2)s1	2786832	DBTGUDUHWMRTEM-PXAZEXFGSA-N	595.050	3.124	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CCN(c4nc5ccccc5s4)CC3)cc2c1	6198273	JRDMCIMSTWODDI-XMMPIXPASA-N	530.658	3.245	0	40	KGAB	
COc1ccc(OC)c(-c2ccc(=O)n(CCNC(=O)COc3ccc(C(=O)c4ccccc4)cc3)n2)c1	13602113	WBYUBORUSJFPMH-UHFFFAOYSA-N	513.550	3.354	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)cc1	100277662	DKZFIUXQXMVWRR-PXDATVDWSA-N	550.641	3.377	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)c(OC)c1	100335855	GXTYGPSOCDSLQO-SMSORMJASA-N	587.633	3.243	0	40	KGAB	
Cc1ccc(NC(=O)COC(=O)[C@H](CC(C)C)NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N(C)C	103018033	ZHNDSSKFOHKEBS-FQEVSTJZSA-N	593.646	3.139	0	40	KGAB	
C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)C1=O	103053494	OWIPNNTVYFAACY-QFIPXVFZSA-N	569.865	3.293	0	40	KGAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OCC)cc3)C2)cc1	138722695	CQAMSPALPJPWHB-HXUWFJFHSA-N	510.543	3.355	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	140052502	LWFRRIZPUNPRAE-UHFFFAOYSA-N	530.068	3.075	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)c1	222764887	NPRGICRUSLTBFT-UHFFFAOYSA-N	517.629	3.338	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCO2	222770615	VAMCAFIPUYBZIB-IBGZPJMESA-N	517.648	3.212	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223240685	XDDPGHWGTJWZKD-QHCPKHFHSA-N	503.665	3.492	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223656847	PPDZCGCEOOVLAO-QFIPXVFZSA-N	525.618	3.462	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223989138	ZZVJQMJIAOIEHT-LVXARBLLSA-N	563.676	3.395	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224587982	QLKRYQCAYWVARY-HSZRJFAPSA-N	545.658	3.056	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)cc1	224728681	RTZZYTKPBCVICR-SFHVURJKSA-N	524.481	3.320	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225005723	RXXFHNMLNDGTOF-GOSISDBHSA-N	525.618	3.463	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1Br)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C	225484547	PIPMTEZRKCZZGX-SFHVURJKSA-N	524.481	3.465	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225581968	KWVKBPMIMJSGIS-INIZCTEOSA-N	514.019	3.196	0	40	KGAB	
C[C@@](O)(C(=O)O)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2CC[C@@H]2[C@]1(C)CC[C@H]1[C@@](C)(CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)CC[C@]21C	253532084	BSLRSZZCUIZWND-GKSCNMSJSA-N	652.866	3.081	0	40	KGAB	biogenic,in-vitro
Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c(C)c1	260823016	DUGSRTUPVACTKF-AREMUKBSSA-N	535.666	3.385	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)Oc3ccc(C(C)(C)C)cc32)cc1	260890935	VJYKUYXQWSSKNY-SSEXGKCCSA-N	673.810	3.165	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260960381	XRQDJXFAVSTAII-GOSISDBHSA-N	510.056	3.304	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261115276	YLMUAFQPGGEEDD-GOSISDBHSA-N	507.628	3.322	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)CC1	408557716	OLQLUDIVQWRBLS-UHFFFAOYSA-N	507.612	3.174	0	40	KGAB	
O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408592907	MGLWQENRTSCDOK-DEOSSOPVSA-N	542.057	3.303	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1	408596952	VGHVOPHJUVJFLS-UHFFFAOYSA-N	588.635	3.046	0	40	KGAB	
COC(=O)c1c(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)sc2c1CCN(C)C2	408620303	NOXIRBMQSPHHTJ-UHFFFAOYSA-N	529.640	3.365	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC	408769853	PUSHWFIZAONXBM-BHSBJAHRSA-N	668.531	3.415	0	40	KGAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cccc1OC	408821803	ATHAIVFQMYNECK-HZHYMEEXSA-N	580.659	3.148	0	40	KGAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)ccc1O	409090024	PVOWHWZWSLWOCA-OWXSRONMSA-N	521.639	3.217	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)ccc1OCC(=O)N1CCOCC1	409330279	KLKMYBSXOOIKQP-BKUYFWCQSA-N	590.452	3.370	0	40	KGAB	
O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)c2ccc3ccccc3n2)CCO1)N1CCOCC1	585287175	VNTMDTUTNQGCTA-HHHXNRCGSA-N	509.990	3.427	0	40	KGAB	
CCc1nccn1CCOc1cc(CN2CCOC[C@@](O)(COc3cc(F)cc(F)c3)C2)ccc1OC	585287237	LGVSANLVPDGBHJ-HHHXNRCGSA-N	517.573	3.454	0	40	KGAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CCC[C@H](c2cnccn2)C1	643558147	DUCWFEWJFQQWSJ-DEOSSOPVSA-N	505.663	3.186	0	40	KGAB	
CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCn3nc(C)nc3C)Cc3ccccc31)N2Cc1ccccn1	643567838	ZGNVCFAVSCWBFA-RRPNLBNLSA-N	515.662	3.499	0	40	KGAB	
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)CN2CC[C@H](c3cc(O)cc(C)n3)C2)c1	643585190	SHFNBGJURVKCSX-VLJJNUACSA-N	684.875	3.131	0	40	KGAB	
O=C1NC2(CCOc3cc(C4CCOCC4)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1ccccc1Cl)CC2	1548891114	WWBXQIWOVVSZNN-RSXGOPAZSA-N	604.169	3.291	0	40	KGAB	
CC(C)(C)NC(=O)CN(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1C(F)(F)F	6074358	UBFMHGBVMSQHFO-DHUJRADRSA-N	515.529	3.480	0	40	KGAB	
COc1ccc(NC(=O)[C@@H](c2csnn2)N(Cc2ccco2)C(=O)CN2C(=O)c3ccccc3C2=O)c(OC)c1	8748744	KLEHUJYYPYRXIS-XMMPIXPASA-N	561.576	3.153	0	40	KGAB	
COc1ccc(S(=O)(=O)N(c2c(C)cnn2-c2ccccn2)S(=O)(=O)c2ccc(OC)cc2)cc1	9422038	FLBZWNQASFNAPQ-UHFFFAOYSA-N	514.585	3.177	0	40	KGAB	
CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccc(N(C)S(C)(=O)=O)cc1	12624178	LMLVCHMZBPLIMU-DHUDBDOYSA-N	504.649	3.166	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)o1	12716804	KGOVUDNNXCZSDD-WZONZLPQSA-N	524.603	3.270	0	40	KGAB	
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N(Cc3ccco3)C[C@@H]3CCCO3)cc2c1	57608128	PRRUECCULWVRBV-SGIRGMQISA-N	504.591	3.366	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)c1	59955342	NXIOOKBRWWUXJV-SFHVURJKSA-N	532.640	3.180	0	40	KGAB	
CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CCCN3C[C@@H](C(=O)Nc4ccc(OCC)cc4)CC3=O)C2)cc1	100099780	ZJDISKQFICPMIC-SFTDATJTSA-N	536.629	3.148	0	40	KGAB	
O=C(CN1C(=O)c2ccccc2C1=O)Oc1cccc2c(OC(=O)CN3C(=O)c4ccccc4C3=O)cccc12	100351306	UJPIUCHYPBIDHX-UHFFFAOYSA-N	534.480	3.243	0	40	KGAB	
COC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12	100945946	DXLWYEBSEJTMOQ-HOCLYGCPSA-N	507.138	3.119	0	40	KGAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc(O)c(OCC)c1	102099135	AZIQVCNUSABZKX-VXKWHMMOSA-N	534.535	3.338	0	40	KGAB	
CCCCCn1c(COc2cccc(C)c2)nnc1S[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	103063804	JWCGRMXRLGISSZ-ZZMHRXRUSA-N	620.725	3.104	0	40	KGAB	
CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)/C=C/C(=O)OCC(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)C1	105529230	PFUCFTQFWULNLR-XZERLCLYSA-N	502.652	3.483	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222611903	WTMCMNCEGYVMPN-NFBKMPQASA-N	513.660	3.376	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223029008	APVGDCPRTXMSBB-GOSISDBHSA-N	582.517	3.320	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223427549	KAWQARDMIGNDKX-HXUWFJFHSA-N	507.628	3.322	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223511059	DEFYWSUUQCDFKF-OAQYLSRUSA-N	509.628	3.444	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223755043	CHQIDUJMZSHKIA-KRWDZBQOSA-N	524.039	3.168	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224650973	GHEJDXNCUMFQJE-JOCHJYFZSA-N	517.648	3.069	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225536264	RFMKXFXNHCOHTI-VWLOTQADSA-N	523.655	3.156	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)OCC)cc3)c(=O)n2[C@H]1c1ccccc1OCC	408738433	KQXXUDVZQXVNHP-FOOJEKODSA-N	520.607	3.374	0	40	KGAB	
Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(I)c(OCC(=O)O)c(I)c3)C2=O)c1	409096243	JXGHRJOFNZQPBM-LZYBPNLTSA-N	661.190	3.199	0	40	KGAB	
CCOC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC	409106459	NJTZWZNYIRWUIZ-GIJQJNRQSA-N	546.374	3.239	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409263358	MHFHXPLMEAQVJM-UHFFFAOYSA-N	602.618	3.128	0	40	KGAB	
CC(C)c1nnc(NC(=O)CN2CC[C@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)s1	2037879194	DUPYVWZLVYKRDM-ISJGIBHGSA-N	594.782	3.281	0	40	KGAB	
COc1cc2cc(CN(CCCN3CCOCC3)C(=S)NC3CCCCC3)c(=O)[nH]c2cc1OC	895543	MOKSETFTPLDKEB-UHFFFAOYSA-N	502.681	3.277	0	40	KGAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@@H]1O	4366785	UKCBMOADKGIZCV-DWIHMJRXSA-N	509.566	3.036	0	40	KGAB	
Cc1cc(C)cc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1	8440406	APRCMWVAYSJLAU-DEOSSOPVSA-N	513.641	3.006	0	40	KGAB	
COc1ccc(N(C[C@@H](O)CN2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1	23118686	VGVPUQUIGDGAID-SANMLTNESA-N	509.672	3.378	0	40	KGAB	
COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1	34795163	GGZTVXJWCAMUPH-KRWDZBQOSA-N	505.394	3.025	0	40	KGAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1	60043091	JLXDMHYOJUCFMI-UHFFFAOYSA-N	559.666	3.219	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1	60043208	ZOMXNTGAWAZARY-UHFFFAOYSA-N	532.619	3.202	0	40	KGAB	
COc1ccc(CCNC(=O)CN2C(=O)N(c3ccc(C(C)=O)cc3)S(=O)(=O)c3ccccc32)cc1OC	97986991	ACJNOTZZWTUCAG-UHFFFAOYSA-N	537.594	3.401	0	40	KGAB	
NS(=O)(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)cc1	103853592	WNSRJXQPIDSREG-MQXWNXJFSA-N	525.024	3.285	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1)c1ccc2c(c1)OCCO2	112256960	AFNUOLWAQYPJDU-UHFFFAOYSA-N	583.663	3.242	0	40	KGAB	
C[C@@]1(OC(=O)c2cccnc2)[C@](C)(OCOc2cccnc2)[C@@](O)(COCOc2cccnc2)O[C@]1(C)COC(=O)c1cccnc1	150663185	WJYFLTXDNGLFRS-JDIHBLRXSA-N	646.653	3.382	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C)c(Cl)c3)S(C)(=O)=O)cc2)n1	216013378	MRBCZQNKSADXLV-UHFFFAOYSA-N	538.051	3.261	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	222557721	XWGRQXZATADYGX-VWLOTQADSA-N	511.619	3.286	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	222594063	HVJSZZHUAYYNCL-IBGZPJMESA-N	513.591	3.193	0	40	KGAB	
CCOc1ccc(N(Cc2ccc(C(=O)Nc3nnc(SCC(=O)OC)s3)cc2)S(C)(=O)=O)cc1	222685036	IEHAOUCCAYIVDC-UHFFFAOYSA-N	536.657	3.420	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	222766754	BEXMKMLNHLWCKE-IBGZPJMESA-N	501.649	3.296	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	223071435	ZCVCLPHAEMYFQE-IBGZPJMESA-N	519.664	3.192	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)(C)C)cc1	223081315	UMWDUDPCNDINJK-NRFANRHFSA-N	532.707	3.257	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223528081	IKRBNTZXYQEIRG-KRWDZBQOSA-N	510.454	3.077	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224531191	UDEZJXFMZKNGPD-HXUWFJFHSA-N	526.055	3.067	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224719240	GRXWGVBECOJNMW-FQEVSTJZSA-N	529.659	3.356	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@@H](Cc1ccccc1)C(=O)NC(C)C	224780526	VUATVXSSWJUSBX-VWLOTQADSA-N	533.650	3.304	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224805384	ABZQUAFWNOCHMO-KRWDZBQOSA-N	513.035	3.035	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225247955	IGNFVZFUIXPDMZ-OAQYLSRUSA-N	527.062	3.426	0	40	KGAB	
C[C@H]1O[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)C[C@H](O)[C@@H]1O	245224418	WDJUZGPOPHTGOT-XGJIGBSJSA-N	764.950	3.247	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	261097130	VHMYUCUJUZSHBK-MSOLQXFVSA-N	527.062	3.424	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1I	408547328	IMHMPZFITXFFJI-UHFFFAOYSA-N	536.413	3.275	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1	408602009	BNYNVJDAAPDVTK-UHFFFAOYSA-N	541.626	3.090	0	40	KGAB	
COC(=O)c1cc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)cc(C(=O)OC)c1	408604788	IGOIPVZLMQOSRY-UHFFFAOYSA-N	512.540	3.346	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)cc1	408704695	ROPCXJBEHSGPHY-GOSISDBHSA-N	545.639	3.360	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	409022968	AEKYTNBJDIXCLU-YOKWNPFVSA-N	529.014	3.478	0	40	KGAB	
O=S1(=O)C[C@H](O)[C@@H](N(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1	575425261	SBUUIVHPXSUCFA-VXKWHMMOSA-N	591.516	3.147	0	40	KGAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)CCOc3cccc(F)c3)CCO2)ccc1Cl	585286756	QRXTZNCZQAIGTN-MUUNZHRXSA-N	548.055	3.397	0	40	KGAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCc2cccnc2)CC(=O)N1	643559241	SBMXBWRXGRCJKL-QFIPXVFZSA-N	501.027	3.240	0	40	KGAB	
C[C@H]1COCCCCC2(CCN(C(=O)c3cc(-c4ccccc4Cl)on3)CC2)C(=O)N[C@@H](C)C(=O)N1	643564112	KCLCXNDVKVONLT-ROUUACIJSA-N	517.026	3.427	0	40	KGAB	
O=C(c1cccc2[nH]ccc12)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578018	LHGVSQILGUSZLN-RRPNLBNLSA-N	534.657	3.127	0	40	KGAB	
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)COCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc3ccccc3)CC2)n1	1772768875	YYNXYOVXFJJJHD-OCIHUODESA-N	923.538	3.476	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2049456	CAVQXNXHTUXJKW-INJUALFYSA-N	525.627	3.255	0	40	KGAB	
COc1cc(OC)c(S(=O)(=O)N2CCc3ccccc3C2)cc1S(=O)(=O)N1CCc2ccccc2C1	3226373	HIUKHBPLPBSTED-UHFFFAOYSA-N	528.652	3.198	0	40	KGAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3c(C(=O)OC)sc4ccccc34)cc2)CC1	11852983	UXEGKGYHZOBAAG-UHFFFAOYSA-N	531.612	3.403	0	40	KGAB	
COc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1	20080158	MWSLYPOLHQEXOU-XMMPIXPASA-N	517.590	3.169	0	40	KGAB	
COc1cccc(NC(=O)CN(C)C(=O)C2CCC(C(=O)N(C)CC(=O)Nc3cccc(OC)c3)CC2)c1	32966470	LXIULMUFNVBIPW-UHFFFAOYSA-N	524.618	3.004	0	40	KGAB	
CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(I)cc3)cc2)CC1	59331706	QKILWQBMJCTVNM-UHFFFAOYSA-N	522.412	3.477	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1OC	59984150	XANWOLCYNOSHKF-SFHVURJKSA-N	532.640	3.180	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)n1	60043037	WMJOQJKZWHOXEJ-HNNXBMFYSA-N	524.024	3.032	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cccc(Br)c1	60060604	CGASWFJMKHXVOT-UHFFFAOYSA-N	539.433	3.050	0	40	KGAB	
CN1C[C@H](NC(=O)NC2(c3ccccc3)CCOCC2)CCC[C@@H](C(=O)N(C)Cc2cccnc2)CC1=O	96113381	KWFIWYXVLPPDNW-ILBGXUMGSA-N	521.662	3.062	0	40	KGAB	biogenic,in-vitro
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc2)cc1	100082519	KTSPBVSYGMYZFE-UHFFFAOYSA-N	557.694	3.122	0	40	KGAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)n4nnc5ccccc54)N4c5ccccc5C=C[C@@H]4[C@@H]3C2=O)cc1	101592991	HBMOWCNXOACRIR-ZJSPYRCASA-N	519.517	3.087	0	40	KGAB	
COC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](C)O	102056635	CVTZNDMJTWRTRV-UJLGHMMASA-N	633.742	3.468	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	105497766	FYMXLLMIKDMSJT-ZSJKCPIUSA-N	566.632	3.140	0	40	KGAB	
CCOC(=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([N+](=O)[O-])c1	107565174	QXEWPORTRCMMCE-LICXLWGISA-N	602.021	3.140	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4cccc(Cl)c4)CC3)cc2)n1	139711065	TWLILWHPFJOPKR-UHFFFAOYSA-N	564.089	3.420	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222377176	RRGHFNRMMXOOQD-OAQYLSRUSA-N	599.706	3.388	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222565519	QSHZZFOPXRHKDE-LJQANCHMSA-N	558.056	3.470	0	40	KGAB	
COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccc(OC)cc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1	222937664	DDAIGHQIXYYXOL-QHCPKHFHSA-N	567.708	3.242	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223893497	XRSJPPPJUGGNJT-OAHLLOKOSA-N	546.473	3.330	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2C)cc1	224284617	PLXUNDIZJACKTF-UHFFFAOYSA-N	571.721	3.478	0	40	KGAB	
COc1ccc2c(c1)[C@@H](NC(=O)CCCN(c1ccc3c(c1)OCCO3)S(C)(=O)=O)CC(C)(C)O2	224477201	JMPMWHHYVJTJGF-FQEVSTJZSA-N	504.605	3.431	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1	225415887	BGFWQBHJLZJRMC-SFHVURJKSA-N	501.555	3.323	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225479162	HGHHTOOVFBDMKI-NFBKMPQASA-N	531.675	3.336	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(F)c(F)c1	225627509	RSEOZRAGZYGBLO-UHFFFAOYSA-N	502.543	3.475	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)Cc1ccccc1	226034793	DZMCRBGKQZNZQI-UHFFFAOYSA-N	534.059	3.492	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	260765715	RJFVYZBDAYLTOT-AREMUKBSSA-N	523.655	3.237	0	40	KGAB	
O=C(NCc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	408989715	LQTSFSFYNHUARW-NRFANRHFSA-N	520.392	3.497	0	40	KGAB	
CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n21	409013517	KPKIOPITDGAVPO-OGRZUZBBSA-N	582.675	3.239	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1I	409044360	BOEJGWZZYUNUCN-NTUHNPAUSA-N	645.209	3.437	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(N5CCCC5)o4)c(=O)n32)cc1	409141470	IRGDRJJVBGLOGE-INJUALFYSA-N	507.612	3.389	0	40	KGAB	
COc1cccc(NC(=O)[C@@H](OC(=O)c2cccc(OC)c2)[C@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409379839	AAIBMAKTTPYDBA-GOTSBHOMSA-N	523.494	3.187	0	40	KGAB	
CC(C)c1ccc(S(=O)(=O)NCCN([C@@]2(C)CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1	575425295	XUHDJIGMUKRXFW-VWLOTQADSA-N	556.772	3.480	0	40	KGAB	
CC(C)(CNC(=O)[C@@H]1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2COc2ccccc2C(=O)N1)c1ccc(F)cc1	643565174	FIOXKPHQIULNTC-IGBKUBFESA-N	630.717	3.225	0	40	KGAB	
O=C1CC[C@@H](C(=O)NCCOc2ccc(Cl)cc2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)N1	643567213	VDWISOVGJUQGDV-SVBPBHIXSA-N	607.107	3.040	0	40	KGAB	
Cc1cnc(NC(=O)CN2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)s1	1615128758	VJMZEJSZHCBLPL-DSNGMDLFSA-N	565.740	3.071	0	40	KGAB	
COc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C2=O)cc1	936521	XVZUJTGZFIIGLR-UHFFFAOYSA-N	513.963	3.339	0	40	KGAB	
COc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCCO4)c3cc4c(cc3c2=O)OCO4)cc1	2688309	WEDMHRZWIAUEMG-UHFFFAOYSA-N	514.490	3.380	0	40	KGAB	
Cc1cc(C2=NN=C(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)SC2)c(C)n1C[C@H]1CCCO1	12538946	USWOEQVCPOOPEV-HXUWFJFHSA-N	517.677	3.224	0	40	KGAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccccc1OC	19817989	ALYUFAWNJOSZCR-RTWAWAEBSA-N	504.509	3.242	0	40	KGAB	
CSc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1C(=O)N1CCC(C)CC1	26118934	OTENCTAKYRVQBV-UHFFFAOYSA-N	511.691	3.477	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)ccc2Cl)C[C@H](C)O1	34854014	RVKPSTBESXCSSF-KKUMJFAQSA-N	524.979	3.051	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1	59837877	BBDVTUZBYHXFPL-UHFFFAOYSA-N	599.775	3.183	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)OCC(=O)c1ccccc1	70665590	FLGUSIZTJGBZSZ-SFOQOMDASA-N	624.735	3.035	0	40	KGAB	biogenic
Cc1ccc(-c2nnn(CC(=O)N(CCN3CCOCC3)[C@H](C(=O)NC3CCCCC3)c3ccc(C)cc3)n2)cc1	100289632	KDBHIDYZKRNIIG-LJAQVGFWSA-N	559.715	3.308	0	40	KGAB	
CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NCC1CCC(C(=O)O)CC1	101814954	QBXTWRTXUYHOGT-FJJJVWAOSA-N	562.667	3.012	0	40	KGAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1	138973002	YDSZTVWJQCLTQD-HXUWFJFHSA-N	523.586	3.226	0	40	KGAB	
CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)[C@H](C)Oc3ccc(CC)cc3)n2C)c1	145773457	NTMPZJFSZSERHT-KRWDZBQOSA-N	525.631	3.369	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222612016	WTMCMNCEGYVMPN-OFNKIYASSA-N	513.660	3.376	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223353722	OTYIHISRAODBBZ-SFHVURJKSA-N	530.430	3.042	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223637952	FDQIVFQXVJDKQP-HSZRJFAPSA-N	531.675	3.256	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224789942	FJQGLNPBWJSWEZ-QGZVFWFLSA-N	526.055	3.067	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225167385	BCFYARXFAMOIGQ-IBGZPJMESA-N	536.645	3.444	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225375272	VTGHXHGPFLFVRJ-LEWJYISDSA-N	503.665	3.428	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	260973317	MUEXRZYZQBGKLO-YKSBVNFPSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C)cc3)S(C)(=O)=O)cc2)cc1	408927691	ZRBXRDWZZDWLTO-UHFFFAOYSA-N	503.602	3.209	0	40	KGAB	
O=C1CC[C@@H](C(=O)NCc2cccc(N3CCCC3=O)c2)NC(=O)c2cc(Cl)ccc2OCCCCCN1	643570530	DNFVJODFZUMRTQ-QHCPKHFHSA-N	541.048	3.341	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)c2nnc3n2CCC3)c1	3192074	UEFYFHYHKSIDOY-HSZRJFAPSA-N	506.632	3.450	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](CC(C)C)C(=O)NC3CCCC3)n2)cc1OC	6135005	KEQVQRSEHJEING-QFIPXVFZSA-N	524.622	3.453	0	40	KGAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)c(C)c1	12473244	BHOUEIRDBOGHQT-GCJKJVERSA-N	525.606	3.263	0	40	KGAB	
Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1	19940591	FZLONIVYAMRKNX-CPJSRVTESA-N	503.582	3.053	0	40	KGAB	
Cc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1	19940965	QMZPFQVLEKAHMB-SANMLTNESA-N	523.597	3.320	0	40	KGAB	
O=C(NCCCN1CCCCCC1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	20491993	JDQMGMNKRMUBGA-UHFFFAOYSA-N	500.503	3.373	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OCC)c(Cl)c2)CC1	22248126	OPZATMWTRWSBNZ-JOCHJYFZSA-N	523.051	3.430	0	40	KGAB	
Cc1cc(C)cc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)O[C@H](C(=O)NC3CCCC3)c3cccnc3)[C@@H]4C2=O)c1	36351087	OCFGDGFSLXAJPT-GMQKQUAPSA-N	501.583	3.328	0	40	KGAB	
CC(C)CCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=O)n(CC(=O)c3ccccc3)nc12	45943625	FGDLABHCTBCDAL-UHFFFAOYSA-N	501.587	3.412	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(C(F)(F)F)ccc1Cl	59647474	GCPAKHHOZSIEHU-UHFFFAOYSA-N	533.956	3.198	0	40	KGAB	
CCN1CCN(c2nc3ncn(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(=O)c3s2)CC1	67225908	JXAQQXSLUQRLCX-UHFFFAOYSA-N	500.934	3.306	0	40	KGAB	
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@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	97971577	TYLVGQKNNUHXIP-CPSYLSOPSA-N	811.881	3.165	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	100721782	OAKJQHNPMCZGAT-ZDGAQAAHSA-N	536.606	3.131	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@H]1c1ccc(O)c(OC)c1	101579939	MRBOTOTXYMDKAF-ONQGDUAMSA-N	581.650	3.430	0	40	KGAB	
O=c1nc2n(c(O)c1[C@H](c1ccc(OCc3ccccc3)cc1)c1c(O)nc3n(c1=O)CCS3)CCS2	102503997	XLICQKQNUSRDHZ-GOSISDBHSA-N	534.619	3.182	0	40	KGAB	
Cc1cc(=O)c(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nn1-c1ccc(Cl)cc1	102902382	WGLXKMLABRRFII-UHFFFAOYSA-N	540.951	3.360	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222757862	RZPSRHRCTARAEI-CQSZACIVSA-N	514.431	3.125	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222818077	HGNFBZFRRROZFG-QFIPXVFZSA-N	510.056	3.447	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223439335	FHGPNHXEBRSRGN-RUZDIDTESA-N	569.655	3.487	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223643418	SVXAJZARZMNNGY-QFIPXVFZSA-N	503.665	3.492	0	40	KGAB	
Cc1c(Cl)cccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(=O)(=O)c1ccccc1	224204123	YZWWGYVSQJIEAA-UHFFFAOYSA-N	566.101	3.289	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224494930	MYSLQPHZNOMJSR-NRFANRHFSA-N	503.665	3.083	0	40	KGAB	
COc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225696848	IFPZYGGWGJLODF-NRFANRHFSA-N	503.665	3.226	0	40	KGAB	
Cc1cc(Nc2cc(C[C@@H]3CCCN(C(=O)Cn4c(CN5CCOCC5)nc5ccccc54)C3)nc(C)n2)[nH]n1	257242827	IEIQCBKQRCCIRW-QFIPXVFZSA-N	543.676	3.223	0	40	KGAB	
Cc1cn([C@@H]2C[C@@H](CN(Cc3ccccc3)C(=O)c3ccc(OCCCNC(=O)OC(C)(C)C)cc3)[C@@H](O)[C@@H]2O)c(O)nc1=O	257285659	PIDQYPOIDGMZGW-DQFDVREHSA-N	622.719	3.176	0	40	KGAB	
COc1ccc(NC(=O)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)O)nn1	409383234	VCJSNVVGSGUTRT-RTBURBONSA-N	601.412	3.997	0	40	KGAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCCc2ccccc2)CC(=O)N(Cc2ccccc2)CC1=O	643570354	AXOLMFZIFJFYPV-NDEPHWFRSA-N	570.690	3.194	0	40	KGAB	
Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)c2cnc(C)nc2C)CC1	2037883891	BKCXEYORPRGYPW-UHFFFAOYSA-N	507.635	3.123	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c(C)c1	3381544	KBKFRPGIXUDFJA-UHFFFAOYSA-N	532.713	3.105	0	40	KGAB	
O=C(CNC(=O)[C@@H](CSCc1ccccc1)NC(=O)OCc1ccccc1)NCC(=O)OCc1ccccc1	5023321	VZIHPGSMRKDLCQ-RUZDIDTESA-N	549.649	3.191	0	40	KGAB	
CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1	12486349	UTNDEHGUJMUBKH-JYFHCDHNSA-N	503.555	3.282	0	40	KGAB	
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)c1	12711261	WPXSJEKAEPOHKN-MGPUTAFESA-N	513.645	3.186	0	40	KGAB	
C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)c1ccc(Br)cc1	20023136	QZVHZJLXGLISTM-CQSZACIVSA-N	517.829	3.380	0	40	KGAB	
COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)N2CCOCC2)cc1	33026132	ZYUPNXSICJTJLE-RUZDIDTESA-N	513.591	3.438	0	40	KGAB	
COc1cc2[nH]c(=O)n(CCCCC(=O)NCCOc3cccc(C(F)(F)F)c3)c(=O)c2cc1OC	45922436	GVUBTOVMDSUGJU-UHFFFAOYSA-N	509.481	3.091	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)cc3C)S(C)(=O)=O)cc2)n1	59852679	RQHMIVAJWPDMBG-UHFFFAOYSA-N	538.051	3.261	0	40	KGAB	
COCCCOc1cc(C[C@H](C[C@H](N)[C@@H](O)C[C@@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC	73096104	UXOWGYHJODZGMF-NGSHPTGOSA-N	551.769	3.294	0	40	KGAB	
CSCC[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12	98006383	YPVNQWIKSCUHKB-ZCZAQENUSA-N	580.710	3.344	0	40	KGAB	
CSCC[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	100777307	WNFZWORUPBCQOV-LRSLUSHPSA-N	535.707	3.368	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NCCN3CCOCC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108448378	UZFFDZFXLWBFRN-BDYUSTAISA-N	610.752	3.138	0	40	KGAB	biogenic
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222474918	HFJFLFLBBXOXKT-AUSIDOKSSA-N	547.674	3.302	0	40	KGAB	
CCCNS(=O)(=O)c1ccc(CCC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	222872395	REYAFVIXICFNQQ-MHZLTWQESA-N	535.666	3.461	0	40	KGAB	
O=C(NCCCO)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223036993	WRTMFXIFGMLCFR-GDLZYMKVSA-N	563.720	3.199	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223063556	SUAQLXHQHZZXTG-NRFANRHFSA-N	503.665	3.412	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223364260	DUHQGMMXYTUANC-IBGZPJMESA-N	526.442	3.472	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	223633047	BJAOSYHOIUQWAX-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	224392399	IBFLAWBSHRIJGK-UHFFFAOYSA-N	570.133	3.111	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224921610	CXEAETUJPGOKIY-HSZRJFAPSA-N	549.690	3.058	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225435167	UNHIKULEADNWKF-RTBURBONSA-N	524.083	3.489	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225584849	VFJFAOGKRPVIFH-VWLOTQADSA-N	523.655	3.156	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260867671	AOVUEZXARIAHER-KNQAVFIVSA-N	517.648	3.212	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	260913977	GCDDZYNZCBGPAA-OALUTQOASA-N	585.508	3.432	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)cc1Cl	408622339	BZMYMUVBBJXFNN-UHFFFAOYSA-N	502.980	3.078	0	40	KGAB	
CCOC(=O)COc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC	408770344	WIZRUZNLQBUKAY-LPRAYXGFSA-N	577.080	3.464	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1cccs1	408784545	UJJZVIBIYFTWQX-OLROSQPISA-N	624.478	3.398	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	408862709	IOUCZUSMPBYOCI-XOYGFPHKSA-N	618.506	3.008	0	40	KGAB	
O=C(NCCc1ccccc1)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	409116638	KYDYURRKEXOZBD-PMERELPUSA-N	632.764	3.362	0	40	KGAB	
O=C(O)c1cccc(Cn2cc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)c3ccccc32)c1	409138923	JYAXWMCCXNTQEA-LPYMAVHISA-N	505.552	3.283	0	40	KGAB	
CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)N5CCOCC5)cc4)c(=O)n32)cc1	409166410	DPIWRULXKDBXQZ-FBRKSOCZSA-N	607.754	3.146	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)cc1OCCn1ccnc1C	585271060	GHDVASKGPDPNSE-GDLZYMKVSA-N	522.646	3.062	0	40	KGAB	
CC(C)C[C@@H](NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCOCCOCCOCCN	1775937478	NEFJJLSTXCBUOY-LIVOIKKVSA-N	704.865	3.153	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	660352	QJYBLMXVHDXOOP-ZQMPRBCBSA-N	543.601	3.323	0	40	KGAB	
COc1ccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)Cc2nnnn2Cc2ccco2)cc1OC	1373978	DCQARSDRDIZYBZ-UHFFFAOYSA-N	558.595	3.189	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3ccco3)C[C@@H]3CCCO3)cc2c1	6196821	ZJPUVGJBHWKAGC-FXSPECFOSA-N	534.617	3.456	0	40	KGAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2c[nH]c3ccccc23)cc1	6601019	MCDWFIMWWUOPGU-MHECFPHRSA-N	562.652	3.388	0	40	KGAB	
CCN(CC)CCCNC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O	8836773	GVTOMKYAPHOCGF-UHFFFAOYSA-N	525.625	3.178	0	40	KGAB	
COc1ccc(C2=NN(C(=O)COC(=O)CNS(=O)(=O)/C=C/c3ccccc3)[C@H](c3ccco3)C2)cc1	12542109	GUANODDXOWZYSW-JLQMKUNGSA-N	523.567	3.099	0	40	KGAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3NC(C)=O)c(=O)[nH]2)sc2c1CCC2	13942936	DDEUPDXCASZYCL-UHFFFAOYSA-N	513.601	3.248	0	40	KGAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCCCCN3C(=O)c4ccccc4C3=O)cc2)C[C@@H](C)O1	16711675	HIOXYXZAKHVEMV-RTBURBONSA-N	513.616	3.280	0	40	KGAB	
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1S(=O)(=O)N1CCCC1	20456068	NCFFXOHYJVOXAP-UHFFFAOYSA-N	500.602	3.228	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccco1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100377967	HZNZWKTUGSTYTQ-UQBPGWFLSA-N	572.039	3.143	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C(=O)Nc4cc(C)on4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)c1	100431637	RNRGLVKXONCARU-CPMLRDBWSA-N	532.597	3.318	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	100754224	NBWXBRKZDKNJHO-YHHBSCGTSA-N	537.638	3.399	0	40	KGAB	
COc1ccc(C2=NN(C(=O)CN3N=N[C@@H]4C(=O)N(c5cccc(F)c5)C(=O)[C@@H]43)[C@H](c3ccco3)C2)cc1OC	102848778	JAKGSZFHAWFAGP-PNTFMKQHSA-N	546.515	3.107	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl	103015595	MEIMNXQCSKYCLC-UHFFFAOYSA-N	548.470	3.051	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)sc(C(=O)NC)c1C	103087925	NHSBJTUYURZNLX-UHFFFAOYSA-N	586.088	3.216	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105497091	AOOQMRQNVSMTNP-NLHNCRNBSA-N	587.448	3.307	0	40	KGAB	
O=C(Nc1ccc(Cl)cc1)Nc1nnc2[nH]c(=O)c(C(C(=O)c3ccc(O)cc3)c3nn4c(NC(=O)Nc5ccc(Cl)cc5)nnc4[nH]c3=O)nn12	150628713	NQUCTCOQMVWGKS-UHFFFAOYSA-N	743.488	3.254	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223084081	IAVLTIMRYRTVEJ-FQEVSTJZSA-N	506.644	3.081	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O	224003875	DXQMMOQMSOTPJT-FQEVSTJZSA-N	503.665	3.357	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224368842	FGEQJOZXIUPCFT-IBGZPJMESA-N	514.019	3.197	0	40	KGAB	
CSc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(C)cc2)cc1	224445028	MFZJZXONIPDPIO-UHFFFAOYSA-N	619.787	3.128	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224578204	IYFRESGNUUALBF-QHCPKHFHSA-N	531.675	3.112	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224596765	UHCMCZQYDJKIPD-XMMPIXPASA-N	541.670	3.486	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225037801	RMWVAZHCKCVZJG-NHCUHLMSSA-N	531.675	3.254	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225556523	IALSHKWQFJFTBR-SANMLTNESA-N	553.681	3.164	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225647868	WALVCVMWIDBPEZ-OAHLLOKOSA-N	526.442	3.470	0	40	KGAB	
CN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CCCN(S(=O)(=O)c3ccc(F)cc3F)C2)CC1	257242944	IEVJAECQPRQPTP-VWLOTQADSA-N	525.593	3.118	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(OC)c(OC)c3)Oc3ccc(C)cc32)cc1	260853196	VTZRCXRQGMTHHB-RUZDIDTESA-N	512.584	3.294	0	40	KGAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1	408648515	YUAOLBODDPXVAU-UHFFFAOYSA-N	511.394	3.316	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409107222	QCWHJIZUVQUYFT-JJEHFPDLSA-N	607.470	3.318	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc(OC)c1OC	409204915	LYDUKUFNFFDYDT-KGENOOAVSA-N	513.572	3.224	0	40	KGAB	
COC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1I	409232432	HRKZXBZPJSURTH-LICLKQGHSA-N	506.296	3.244	0	40	KGAB	
CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)/C=C/c2ccc(F)cc2Cl)CCCCOC[C@@H](O)[C@H]1O	643551515	MKNSLPMTNGPABA-HYIUHFQXSA-N	543.076	3.131	0	40	KGAB	
COc1ccc(CCNC(=O)CN2CC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)cc1	2037879316	MWGUHZXMOOHLCI-ASVWTAOFSA-N	602.776	3.035	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	2059968	UUQPIUOHSCBRME-WLJFKGHSSA-N	541.423	3.486	0	40	KGAB	
CN(c1ccc(C2=NCCN2)cc1)S(=O)(=O)c1cccc2c(S(=O)(=O)N(C)c3ccc(C4=NCCN4)cc3)cccc12	4783465	NDEJYLLWPKZMNO-UHFFFAOYSA-N	602.742	3.190	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2\N=C(C)OC2=O)cc1I	5919684	CTDLGFHEAGNMPE-SDQBBNPISA-N	541.079	3.154	0	40	KGAB	
Cc1ccc(NC(=O)COC(=O)c2ccccc2OCc2ccccc2)cc1S(=O)(=O)N1CCOCC1	12563996	VECAIZHLCKMKSW-UHFFFAOYSA-N	524.595	3.390	0	40	KGAB	
CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1	12577518	ZQPIJPNOQQEPHK-UHFFFAOYSA-N	524.617	3.076	0	40	KGAB	
COc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1	20080162	MWSLYPOLHQEXOU-DEOSSOPVSA-N	517.590	3.169	0	40	KGAB	
COc1cccc(N2CCN([C@@H](c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3C3CCCC3)CC2)c1	20080915	WKMFRULXOQMWKQ-SANMLTNESA-N	529.601	3.279	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)cc1C	59838748	ZMEUFMMKAPMZJS-UHFFFAOYSA-N	563.742	3.285	0	40	KGAB	
COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)NCC(=O)O)C(=O)N32)cc1	70700998	DFOWKFQSCWZOJT-OZXSUGGESA-N	524.533	3.474	0	40	KGAB	biogenic
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)cc1OC	100335743	BWDNKADTLLMLJV-BGOLNKOXSA-N	615.643	3.450	0	40	KGAB	
COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)c1OC	100337094	KPLZZRWTEMGNJC-ONOMSOESSA-N	587.633	3.243	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC)CC)c2)c1	102967691	XOYQQYIAFSZWGM-UHFFFAOYSA-N	587.164	3.490	0	40	KGAB	
COc1ccc(-c2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)n2CC(C)C)cc1	103082054	LYCLSTIARYTJHF-UHFFFAOYSA-N	545.687	3.361	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c2ccccc2O1	222701675	RYXDVZDLRLOKME-JOCHJYFZSA-N	516.959	3.487	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223208205	UJZDLTBHCQKWLZ-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223214453	AIUFFLQBAQLYCB-QGZVFWFLSA-N	504.411	3.452	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCc2ccc(C)cc2)cc1	223255547	ODJBJTTXJMCGHP-MHZLTWQESA-N	537.682	3.151	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224390242	ZNKODIJGOLMSSD-JOCHJYFZSA-N	533.622	3.187	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225026636	QHDSTLAAQWYZMH-VQTJNVASSA-N	519.664	3.110	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225215449	OJDYSEZMSCZELO-JOCHJYFZSA-N	527.062	3.426	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	225428152	IAHONRWPVUICAQ-IBGZPJMESA-N	603.669	3.219	0	40	KGAB	
O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCCSc1ncn[nH]1	226032717	QXFQYVHSRHUIAQ-UHFFFAOYSA-N	514.460	3.253	0	40	KGAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)CN(C)C3CCCC3)CC[C@@H]2Oc2cccc(Br)c2)CC1	257289428	PYNWKUSHEJTGFI-RDPSFJRHSA-N	535.527	3.084	0	40	KGAB	
Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)c1	408658369	REGMJNRHIZVTER-HNNXBMFYSA-N	522.783	3.395	0	40	KGAB	
COc1ccc([C@@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)N(C)C)cc1	12521269	AHXDFVGWUMIUDB-HSZRJFAPSA-N	511.600	3.300	0	40	KGAB	
CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CSCc2ccccc2)CC1	12523110	MALTZQBNMPIRPF-UHFFFAOYSA-N	502.706	3.485	0	40	KGAB	
COc1cc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)ccc1O	12703230	GAYLSHPGIPKETD-JOCHJYFZSA-N	523.615	3.294	0	40	KGAB	
COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	20762683	TXJYMBKKUNROPH-ZRIOWSNCSA-N	506.562	3.385	0	40	KGAB	biogenic
O=c1c(C(c2cccc(Br)c2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2	97949813	JVCBHUSSUUAFJS-UHFFFAOYSA-N	535.445	3.146	0	40	KGAB	
COC(=O)Cn1c2c(sc1=O)[C@H](c1cc3c(c(OC)c1OC)OCO3)CC(=O)N2c1ccc(OC)cc1	100248524	ZRIVORWKXFYLGP-INIZCTEOSA-N	528.539	3.038	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)cc1OC	100309715	OOWIDZLJTOUQRV-UUOWRZLLSA-N	567.668	3.142	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)S(=O)(=O)c1ccccc1	113635330	HNXGAJKXILAJTR-UHFFFAOYSA-N	578.112	3.385	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	222979418	XOVZXVQOAJPNEH-IBGZPJMESA-N	507.628	3.324	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223057490	ZAVKMSDSBVIOND-RTBURBONSA-N	509.072	3.285	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223171045	BQKRVQUHRQYIBT-VWLOTQADSA-N	533.650	3.306	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224294426	SKTXYBIOZKWINI-HXUWFJFHSA-N	501.983	3.328	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225452225	OVDMPECMRGERDW-CQSZACIVSA-N	550.397	3.397	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225678942	YZXXFBMTFOBJCY-NRFANRHFSA-N	503.665	3.492	0	40	KGAB	
O=C(CCCN1C(=O)NC2(CCCC2)C1=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCCC2)CC1	257265591	LZHXAHBBSNVYDB-QONNDPFASA-N	510.679	3.085	0	40	KGAB	
C/C=C(\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@](C)(C(=O)[C@@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@]13OC(C)=O	257402921	DBXFAPJCZABTDR-SEKBDHSYSA-N	831.912	3.388	0	40	KGAB	biogenic,in-vitro
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261083358	RRNQTXHGPBWVRA-IRXDYDNUSA-N	524.039	3.167	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1C(=O)N1CCCCCC1	408693022	BIUDTOCLORJOTA-IBGZPJMESA-N	515.632	3.421	0	40	KGAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(I)cc3)c2=O)=N1	409032692	MMDLVFXSSXYQBX-MTGKDYNDSA-N	530.387	3.403	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(OC)cc(OC)cc3OC)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409101446	UAZJHLLUHGOAKL-QTTRZTASSA-N	581.691	3.147	0	40	KGAB	
CCc1nccn1CCOc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)ccc1OC	585273684	TVTODMASROSUIB-SSEXGKCCSA-N	536.673	3.316	0	40	KGAB	
CCn1c(=O)c(C)nc2cc(C(=O)N3CCN(c4ncccn4)CCCN(C(C)=O)c4ccccc4C3)ccc21	643555049	RNMUYNISCSJJIW-UHFFFAOYSA-N	539.640	3.420	0	40	KGAB	
Cc1ccc(S(=O)(=O)CCNC(=O)c2ccc3c(c2)Cc2cccc(c2)CNCCOCCO3)cc1	643583816	BEWJUNAEZYLDSO-UHFFFAOYSA-N	508.640	3.288	0	40	KGAB	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H](O)[C@H](O)C(=O)C(CO)(CO)[C@@H]5CC[C@@]43C)[C@H]2C1	1549184221	HXHLXXMORMBTQM-AXHGSFFKSA-N	518.691	3.328	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	669953	UGKSRLBHVIPHLE-YMSBRDKKSA-N	508.596	3.214	0	40	KGAB	
O=C(O)c1ccc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c3cccc4c3c2NC4=O)cc1	1926361	FDYPOXWMGAUKOF-UHFFFAOYSA-N	567.557	3.404	0	40	KGAB	
CC(C)C[C@H](CO)NC(=O)C[C@@H]1c2nc(NC(=O)C(C)(C)C)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222364	ILGXKEJRRPGSOQ-XUKWMPEPSA-N	523.740	3.457	0	40	KGAB	biogenic,in-vitro
COC(=O)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1	6904091	MKNLCIONLUAOLH-SVEHJYQDSA-N	555.635	3.326	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1	7059578	LLQLLMOFNSGXOJ-JOCHJYFZSA-N	523.615	3.288	0	40	KGAB	
COc1ccc(CCNC(=O)CCc2nnc3n(CCCOC(C)C)c(=O)c4ccccc4n23)cc1OC	9831614	XDUYTQNXECYGNS-UHFFFAOYSA-N	521.618	3.168	0	40	KGAB	
COc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1	19940417	FRCDVCQSROXXHE-NDEPHWFRSA-N	521.625	3.479	0	40	KGAB	
COCCn1nnnc1CN(CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)ccc(C)c2[nH]c1=O	20109354	ZVDMZQZPQNXPCZ-UHFFFAOYSA-N	506.607	3.040	0	40	KGAB	
COc1cccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)c1	22305397	LYVNSGAGXFYDPM-GOSISDBHSA-N	502.614	3.171	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1	22343656	ITLRMHRAABBFFL-GOSISDBHSA-N	502.614	3.171	0	40	KGAB	
COc1cn(CC(=O)Nc2cccc3ccccc23)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O	22698589	QFTGLYOMNVUAAU-UHFFFAOYSA-N	500.555	3.200	0	40	KGAB	
COc1cc(/C=C/C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1OC	32859684	SMNDJXKYIPAXNK-KPKJPENVSA-N	503.573	3.326	0	40	KGAB	
CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)n1	39909487	MJNPGQSGVYNMEG-GOSISDBHSA-N	528.096	3.441	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1	103006176	ACECJBRXYAMGLF-UHFFFAOYSA-N	587.098	3.393	0	40	KGAB	
COc1ccc(OC)c(NC(=O)[C@@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N23)c1	104203092	OUVMHTRJLYGUCD-YICISRLPSA-N	539.544	3.461	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(Cl)cc2)cc1OC	105285267	QAXJRZAJFVVIHW-UHFFFAOYSA-N	610.110	3.212	0	40	KGAB	
O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O	217636469	WNFIRIBROSHPPQ-YDEMYLEWSA-N	596.684	3.208	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222850753	PUOHFNDOTWEPGU-FQEVSTJZSA-N	615.705	3.088	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222893334	HDXGXEIHRWTJGX-NRFANRHFSA-N	509.628	3.096	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223120117	CEJHXYFQGAYQFB-LEWJYISDSA-N	520.671	3.387	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O	224043207	CICCMZDDVMMQRL-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224577659	PTSXZJFDFLLOCJ-DEOSSOPVSA-N	501.649	3.327	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3nc(-c4cccc(Br)c4)no3)CC2)cc1	225502379	UJUWUIPVNURVOM-UHFFFAOYSA-N	535.420	3.225	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225585151	JCWGZWGMTYDWMV-VWLOTQADSA-N	511.619	3.286	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225673385	BITVASBVNMMTOZ-KRWDZBQOSA-N	506.024	3.064	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]3C2=O)[C@H]2Sc3[nH]c(=O)sc3[C@](C)(CC)[C@H]42)cc1	245228855	HPNONBOBUBEYER-URKONJJRSA-N	555.678	3.261	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)no1	408684944	KNFJSSQUVVEWTC-DINKRLDFSA-N	527.577	3.772	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1OC	409017117	WRNGANVJIABTIU-MHWRWJLKSA-N	522.295	3.339	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC(=O)OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409045823	IQIMJUIAZWMRSD-UIFFJVJYSA-N	733.590	3.072	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1cccs1	409116347	MGVIBRNUIMBTQO-ODMPFRHRSA-N	527.627	3.344	0	40	KGAB	
Cc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1C	835595	QXBDEYFTWYJORH-XMMPIXPASA-N	513.641	3.006	0	40	KGAB	
Cn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1	931306	JOQWGWVERUDIIG-UHFFFAOYSA-N	500.602	3.013	0	40	KGAB	
COC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(=O)n3c2C(=O)Nc2ccc(OC)cc2OC)cc1	1906969	IRQYROJHHJYKBE-UHFFFAOYSA-N	522.539	3.373	0	40	KGAB	
O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1	3398023	YNNXXJXOTPMYSX-HSZRJFAPSA-N	531.594	3.450	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1	6281200	YKMLAMGDRAWUDC-SANMLTNESA-N	529.601	3.474	0	40	KGAB	
O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12)c1cccc(Br)c1	8739337	LZKSBOJLTXBGGR-JOCHJYFZSA-N	522.447	3.177	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccc(F)c(Cl)c3)n2)cc1OC	12480700	LQFDSQHYDXMULS-UHFFFAOYSA-N	516.961	3.242	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)c1	13148886	BWFGLRPEGJONGY-UHFFFAOYSA-N	535.663	3.151	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(C(C)C)cc3)S(C)(=O)=O)cc2)n1	20047530	PSLDHJWZRIJBSA-UHFFFAOYSA-N	517.633	3.114	0	40	KGAB	
CC[C@H](c1nnnn1CCOC)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O	57641416	CXOMXNQHQFILCV-HSZRJFAPSA-N	522.606	3.340	0	40	KGAB	
CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	59929119	FIDQVRIQYJBSLD-UHFFFAOYSA-N	555.628	3.244	0	40	KGAB	
CCOC(=O)CN1C(=O)[C@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c2ccccc21	98006117	DNDREFAXGFZAGV-QXQHHZKDSA-N	544.007	3.465	0	40	KGAB	
CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)n2CC(=O)OC	100876156	KMKDHACWENTOLL-RQZHXJHFSA-N	559.666	3.358	0	40	KGAB	
Cc1ccc(NC(=O)COC(=O)CN2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(C)cc4C)cc3C2=O)c(C)c1	101089757	HOXCJECAHLBIAQ-UHFFFAOYSA-N	571.586	3.494	0	40	KGAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1	102252381	GOCCZDZBPGEOSN-FCHUYYIVSA-N	534.535	3.251	0	40	KGAB	
O=C(COC(=O)[C@H]1CS[C@@]2(c3ccc(Br)cc3)CCC(=O)N12)Nc1ccc(N2CCOCC2)cc1	102983834	HKEXOGUMDHHHCR-PXDATVDWSA-N	560.470	3.358	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222523204	SWVMQOMVRWKQJE-NRFANRHFSA-N	540.082	3.455	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222572881	FPWWYNBAXWQXMJ-NRFANRHFSA-N	540.082	3.455	0	40	KGAB	
CCOCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222890968	JHSSRXWXCGXJEA-FQEVSTJZSA-N	533.666	3.159	0	40	KGAB	
CCOCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223152860	SUQHRXAZPJXKFF-HKBQPEDESA-N	641.762	3.408	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223760556	QEVBSLOJEUYACA-SANMLTNESA-N	581.691	3.009	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223970459	VOVLOPDUVIBGMA-VWLOTQADSA-N	531.675	3.388	0	40	KGAB	
COc1cccc(N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)S(=O)(=O)c2cc(C)ccc2OC)c1	226059245	YOJOEXBYEVXKLE-UHFFFAOYSA-N	561.682	3.405	0	40	KGAB	
CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(C(=O)O)cc4)C[C@H]3C(=O)NC[C@H]1O2	253398264	GUHXUCLFADPBTF-DXLYGPJMSA-N	620.747	3.079	0	40	KGAB	
CCCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=CC=NN2[C@H]3C(=O)c2ccc(OC(C)=O)cc2)cc1	253487663	NRTHGKVIDOLOJW-WSOYEBOPSA-N	529.549	3.166	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260863272	BOCBRYQPBCCVCU-OAQYLSRUSA-N	503.665	3.268	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260896456	NCYVUNVIIDTPQZ-HXUWFJFHSA-N	519.664	3.049	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260902392	OUWCIBVSQWDLDT-GOSISDBHSA-N	540.082	3.313	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	260937201	IHDCKVGCQGSCMK-AVRDEDQJSA-N	535.638	3.433	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	261031562	XHWLXLFZQAQPIN-RTWAWAEBSA-N	503.665	3.492	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261069371	PLODFGHAQGZYND-UXHICEINSA-N	549.665	3.475	0	40	KGAB	
COC(=O)c1cc(NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc(C(=O)OC)c1	408582493	CTPBVYODEYHSSD-UHFFFAOYSA-N	510.568	3.310	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408782429	IAZSLIAGTAUFSO-UHFFFAOYSA-N	500.529	3.275	0	40	KGAB	
COc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccccc2)c(OC)c1	408920655	LYIVGSDPKKPLFU-UHFFFAOYSA-N	513.591	3.387	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(O)c(Br)c4)c(=O)n32)cc1OCC	408933655	JSKQCMVPXFAKNF-ZXJHQIPZSA-N	559.438	3.284	0	40	KGAB	
CCOC(=O)COc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1OC)C(C(=O)N(CC)CC)=C(C)N=2	409103086	AIYFLRFBPUFORH-QEYQTOMISA-N	563.676	3.054	0	40	KGAB	
O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409242108	MABBPKFPTLYGCV-UHFFFAOYSA-N	513.660	3.303	0	40	KGAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Br)c1OCC(=O)N1CCOCC1	409397968	AOBAVZGVFUQORR-YBEGLDIGSA-N	671.295	3.320	0	40	KGAB	
CCOc1c(I)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	409398504	BNZUUVXEGRKXKR-ZSOIEALJSA-N	526.283	3.171	0	40	KGAB	
CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)/C=C/c2cccc(Br)c2)CCCCOC[C@@H](O)[C@H]1O	643551321	AEAQSXKKDZLYLG-ZMQHFJMASA-N	569.537	3.101	0	40	KGAB	
CNS(=O)(=O)c1ccc(CCC(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)cc1	643563872	DFZFTVBUVYJTBX-UHFFFAOYSA-N	557.713	3.145	0	40	KGAB	
O=C(c1ccc2[nH]ccc2c1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643577950	JDDIJDMYBMNRGA-RRPNLBNLSA-N	534.657	3.127	0	40	KGAB	
O=C(Cc1ccccc1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578226	RQXKVSKAXFQZHB-RRPNLBNLSA-N	508.659	3.179	0	40	KGAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N(C)CCOc2ccc(Cl)cc2)CC(=O)N[C@H](CC(C)C)C1=O	643578998	NDLBZVFGVSDHHM-RPBOFIJWSA-N	587.117	3.138	0	40	KGAB	
COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC(C)=O)c(OC)c1)C(C(=O)OCC(C)C)=C(C)N=2	635754	SXZSBCVTWIBDEG-QARYAGPDSA-N	550.633	3.377	0	40	KGAB	
CC(C)C[C@@H](C(=O)N1CCOCCN(C(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)CCOCC1)N1C(=O)c2ccccc2C1=O	4018411	SGWBHKDLRXVLRG-RNPORBBMSA-N	660.768	3.112	0	40	KGAB	
COc1ccc(OC)c([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)c1	6924635	NEVVVTMZNDRXQM-HSZRJFAPSA-N	537.642	3.284	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	16682343	VHPNACNYWQJRRT-YMSBRDKKSA-N	508.596	3.300	0	40	KGAB	
NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CCN(Cc1ccccc1)C2	23153906	DORBRHXXWRKPNC-UHFFFAOYSA-N	524.668	3.442	0	40	KGAB	
O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)Nc1ccc(C(F)(F)F)cc1	38140461	DQSSOFJHFPOTQG-LJQANCHMSA-N	542.580	3.368	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1	59853388	GXGZMBMUQCEHBB-UHFFFAOYSA-N	574.552	3.377	0	40	KGAB	
C/C=C1C(=C/c2[nH]c(/C=c3\[nH]/c(=C/C4=NC(=O)C(CC)=C4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)/NC(=O)[C@H]/1C	73358934	NNMALANKTSRILL-JQWRYRHBSA-N	586.689	3.364	0	40	KGAB	
O[C@@H](CN1CCN(C[C@@H](O)Cn2c(C(F)(F)F)nc3ccccc32)CC1)Cn1c(C(F)(F)F)nc2ccccc21	98048154	BYNFJCKUSSLWES-HDICACEKSA-N	570.538	3.463	0	40	KGAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2OC)cc1OC	100840347	VNHRYGYSBNQDRT-UHFFFAOYSA-N	540.627	3.410	0	40	KGAB	
O=S(=O)(c1ccc(Br)s1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	100992322	UWDSAOGKGXMGKX-UHFFFAOYSA-N	536.314	3.030	0	40	KGAB	
O=C(NCc1ccco1)c1ccc2c(=O)n(-c3ccccc3)c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)c2c1	101432343	LMZKNYGXSCUYSF-UHFFFAOYSA-N	563.614	3.024	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222610242	XRZHRPAUQYULCU-LJQANCHMSA-N	543.617	3.202	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222821070	CQPYSZGXDOKWSF-QFIPXVFZSA-N	540.082	3.455	0	40	KGAB	
COC(=O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1	223208617	XTDRMFDFYQPLCQ-DQEYMECFSA-N	505.644	3.354	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223556782	VQVPZPOXUJRZNP-JOCHJYFZSA-N	545.702	3.380	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224044428	YSFJLGLFSFAJBB-QGZVFWFLSA-N	527.062	3.424	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224265808	RQDPTZHAADWRMN-QHCPKHFHSA-N	529.659	3.356	0	40	KGAB	
Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)S(C)(=O)=O	224488579	IETQGYVGZNAAQI-UHFFFAOYSA-N	601.747	3.099	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1OC	224562104	ZTEAFSPWVRSWDN-UHFFFAOYSA-N	516.620	3.330	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224612416	OIVWWPGXEBGZGV-QFIPXVFZSA-N	503.665	3.349	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225083410	JOMJQZCRJJURIL-HXUWFJFHSA-N	510.056	3.448	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1C(=O)N1CCCC1	408693356	PUNATXHMIMYDTQ-UHFFFAOYSA-N	521.661	3.297	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1	408693403	SBUKHEZHEFHTCV-UHFFFAOYSA-N	506.577	3.316	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCc3cccc(C(=O)O)c3)C2=O)o1	409399576	JQWFRAGFIARBRW-UNOMPAQXSA-N	506.467	3.445	0	40	KGAB	
CC(=O)N1CCN(Cc2ccc(OCCCn3cc(C)ccc3=O)cc2)C[C@@](O)(COc2ccccc2)C1	585279896	GVXMANAZTNPYGU-PMERELPUSA-N	519.642	3.100	0	40	KGAB	
COc1ccc(CNC(=O)C[C@@H]2N=C3c4ccccc4N=C(SCc4cc(=O)n5ccccc5n4)N3C2=O)cc1	2968422	SPSQNUBLCUOKIU-QHCPKHFHSA-N	552.616	3.302	0	40	KGAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c1CCN(C(C)=O)C2	3007252	PJJSEDUDALSERN-UHFFFAOYSA-N	519.645	3.112	0	40	KGAB	
COc1ccc(S(=O)(=O)O)cc1[C@H]1c2c(C)nn(-c3ccccc3)c2NC(=O)[C@@H]1NC(=O)c1ccccc1	3254267	FHJSLFXXXVJSET-BJKOFHAPSA-N	532.578	3.319	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	3383540	HAMWDRIHYXOULJ-UHFFFAOYSA-N	535.607	3.281	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cc(Cl)ccc2OC)cc1OC	8454216	CWDOAFPKRGPGEH-UHFFFAOYSA-N	640.136	3.221	0	40	KGAB	
CCN(C(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1)[C@H]1CCS(=O)(=O)C1	8685464	JZPHZVSNCVIYJA-FQEVSTJZSA-N	524.705	3.200	0	40	KGAB	
CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C)C3)cc1	9640152	NVEZAKDXTDLHAC-UHFFFAOYSA-N	512.657	3.298	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NCCCOC	12887483	OPGBRKUVCJTXEJ-WRSRFLKKSA-N	502.615	3.321	0	40	KGAB	biogenic
CC(C)OCCCNC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	14411768	GVZBEUFSMVRLEA-UHFFFAOYSA-N	516.401	3.418	0	40	KGAB	
CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)S(C)(=O)=O	16693485	MOHFYQJYHTWXAV-UHFFFAOYSA-N	503.602	3.291	0	40	KGAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccccc1OC	19817991	ALYUFAWNJOSZCR-SFTDATJTSA-N	504.509	3.242	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1	19941384	CAFWJXXYSKSBIF-OZXSUGGESA-N	505.667	3.296	0	40	KGAB	
CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c1CCN(Cc1ccccc1)C2	23153929	ITKFRVVZTXBYAI-UHFFFAOYSA-N	512.657	3.169	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)S(=O)(=O)c2ccc(C)cc2)cc1	25423322	FXPMRVGLFAGBDS-UHFFFAOYSA-N	517.629	3.088	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1)c1ccc(Cl)cc1	59837945	JGZHAAGVFPAAOI-UHFFFAOYSA-N	566.101	3.419	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	59930006	UDUONQYDEBWGPR-AREMUKBSSA-N	551.665	3.048	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CCNC(=O)CSc3nnnn3-c3cc(C)ccc3C)C2=O)cc(OC)c1OC	97980216	WAXAQHDCLGKTSB-BKUYFWCQSA-N	584.680	3.250	0	40	KGAB	
C[C@@H](C(=O)NCc1cccnc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222736270	IMMIPXPZJRBMPM-NRFANRHFSA-N	520.655	3.189	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223275675	ITNWAQKJYYQILV-GOSISDBHSA-N	503.596	3.084	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)NCCCO)c2ccccc2)cc1	223449601	QGTWXDPGLQWRBO-MUUNZHRXSA-N	555.672	3.325	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	223588405	UZIZNLYZTRIEBI-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223665225	AABLXRTZQDIZQP-JOCHJYFZSA-N	536.670	3.169	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223861253	BYKNLPJZBBDPJU-INIZCTEOSA-N	514.019	3.197	0	40	KGAB	
COc1cccc(OCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)c1	223926447	LCHXDQSSZBTSIN-UHFFFAOYSA-N	500.573	3.346	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223989033	KLWYBOODUKRHQM-OAQYLSRUSA-N	629.732	3.478	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCO2	224163348	PZMBJDYXLVOKTF-FQEVSTJZSA-N	517.648	3.069	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	224688541	KHQFNRAIZYQYQA-SFHVURJKSA-N	517.623	3.270	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224899583	IZOKBDBCDUATEI-HNNXBMFYSA-N	544.457	3.432	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225021492	UNSVFQMXXLXIGD-QGZVFWFLSA-N	540.480	3.167	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225127108	XYSBEWWNCZGCGP-QFIPXVFZSA-N	506.644	3.081	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	225507164	SYGMQDXLAMSTEK-VWLOTQADSA-N	507.656	3.456	0	40	KGAB	
CC(=O)N[C@@H]1[C@H](Sc2nnc(COc3ccccc3C)n2C2CCCC2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	248022695	MTORMZIRSIPPMN-RSGSHXSCSA-N	618.709	3.029	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC	260787386	LFKQNZAEFVATGT-LJQANCHMSA-N	549.665	3.475	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@H](C)C(=O)NCC(C)C)c1	260908811	PVGLPPSUIOVXSD-JOCHJYFZSA-N	532.707	3.114	0	40	KGAB	
COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3cccc(F)c3)c(I)c2)C1=O	408548088	DFBBIBOMKQFEQS-CXUHLZMHSA-N	510.259	3.075	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)C2)c1	408557645	GYNPETWYKGVAKW-GOSISDBHSA-N	508.040	3.107	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1OC	408738381	KKUJOSUWCAEGPU-QFDNUGPTSA-N	580.659	3.148	0	40	KGAB	
COc1ccc(-n2c(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)nnc2-c2ccccc2)cc1	2656492	HQQKLYSKGNVSOD-UHFFFAOYSA-N	520.615	3.017	0	40	KGAB	
CCCCOCCOCCOC(=O)[C@H](C)OC(=O)CCCCC(=O)O[C@H](C)C(=O)OCCOCCOCCCC	4404307	BXFWMAOMGFCZQF-PSWAGMNNSA-N	578.696	3.163	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1	7059568	JWYRJXITUPGXOH-OAQYLSRUSA-N	511.579	3.419	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	8399861	PHASNDXPRPAAGY-BQRJEURGSA-N	614.724	3.298	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1	12716273	IWZMMAXCAAWSJS-QHCPKHFHSA-N	520.546	3.295	0	40	KGAB	
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCC(=O)NN=Cc1ccc(N(CC)CC)cc1	15228803	DNOWYVCSRMBQGH-VWLOTQADSA-N	523.659	3.418	0	40	KGAB	
O=C(NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)C(=O)Nc1ccccc1Br	22228893	JJJZMRUKPGIMGF-UHFFFAOYSA-N	508.438	3.358	0	40	KGAB	
Nc1nc(N2CCC(Cc3ccccc3)CC2)nc2c1[C@@H](C(=O)Nc1ccc3c(c1)OCO3)CC(=O)O2	66087421	TWNRSAWMUXMJQV-IBGZPJMESA-N	501.543	3.278	0	40	KGAB	
Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCCO3)o1	100274886	ZLKJTBXMPZRYHH-QFIPXVFZSA-N	539.614	3.334	0	40	KGAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(Br)cc1	101257342	QFVWUACWUCVRMY-MSZDEVHKSA-N	536.357	3.462	0	40	KGAB	
O=C(CNC(=O)c1sc2ccccc2c1Cl)OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	102986038	RNEWCZZJQLFFQJ-QGZVFWFLSA-N	535.043	3.044	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCC2)c1	224034256	XFLNCXHYZSZIDD-QFIPXVFZSA-N	544.718	3.401	0	40	KGAB	
C[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224578092	WAGFGTOJSHSGNJ-MRXNPFEDSA-N	500.448	3.297	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	224624305	AWRKZWATAJQOQG-KRWDZBQOSA-N	526.055	3.065	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	225397470	DJIOLCSGMMRKMH-IBGZPJMESA-N	558.056	3.470	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	225550538	HIHOELPTNVSCGC-MJGOQNOKSA-N	506.024	3.288	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2	225588628	FEACXXCZSOFAKV-VWLOTQADSA-N	551.665	3.266	0	40	KGAB	
C[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C[C@H]2CCCO2)cc1	245230148	MMDCDEILOWFYLB-RBBKRZOGSA-N	535.688	3.058	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	261016133	VJELZMBSIPITPT-MSOLQXFVSA-N	540.082	3.455	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1	408594994	ROPCRZNLZBCLMO-UHFFFAOYSA-N	540.038	3.162	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)cc(OC)c4O)c(=O)n32)cc1OCC	408942845	LKOWIDZXWXTZOS-PIZZFGTGSA-N	636.464	3.134	0	40	KGAB	
O=S1(=O)CC[C@H](N(N([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1	575424382	KUEQSSXKLNTPGH-OKILXGFUSA-N	686.466	3.271	0	40	KGAB	
CN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CCO2)C1=O	643556890	QQKZBCYCGKKABQ-GDLZYMKVSA-N	529.678	3.495	0	40	KGAB	
CC(C)CC(=O)N1CCCN(C(=O)CC[C@]2(c3ccc(F)cc3)NC(=O)NC2=O)CCNCc2ccccc21	643557544	POGWIFKEINFRQS-GDLZYMKVSA-N	537.636	3.042	0	40	KGAB	
O=C(CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)NCc3ccco3)N2C1=O)NCc1ccccc1	2967082	MDPOHQMIHCQUNR-JOCHJYFZSA-N	515.595	3.384	0	40	KGAB	
O=C(O[C@H](C(=O)NCc1ccco1)[C@H](OC(=O)c1ccccc1)C(=O)NCc1ccco1)c1ccccc1	8693027	JZPXVJAMVINLFN-ZEQRLZLVSA-N	516.506	3.256	0	40	KGAB	
COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCCC1)c1cc(OC)ccc1OC	13028783	HRQOWOHSRLZOOK-SANMLTNESA-N	509.607	3.114	0	40	KGAB	
CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1	13564851	HQTCFZITFIJHMB-DEOSSOPVSA-N	515.582	3.135	0	40	KGAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)cc(C(=O)OC)c1	26116781	PQJIYPRQMFIHNA-UHFFFAOYSA-N	506.602	3.409	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccs5)sc4n3)CC2)c(C)c1	41077426	DCKKPFPABZURGL-UHFFFAOYSA-N	501.659	3.003	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	44848114	JBGCOMWRRGVCIC-JOCHJYFZSA-N	519.689	3.084	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)Cc2cccc(Cl)c2)cc1	59837786	OHTFXNKTEZAVIG-UHFFFAOYSA-N	592.139	3.177	0	40	KGAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	101392219	NTGOAKKICKTSBY-YTEUAAESSA-N	519.561	3.294	0	40	KGAB	
COc1cc(-c2nnc(SCC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)o2)cc(OC)c1OC	102995657	PIPIEBYGWCVUTL-SFHVURJKSA-N	533.628	3.070	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C)C2=O	103034256	KNPOZEMPACMZLF-UHFFFAOYSA-N	535.578	3.077	0	40	KGAB	
CCCCCn1c(COc2ccccc2C)nnc1S[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	103063806	KSTCYVLCPQMALH-HJUXKYQLSA-N	620.725	3.104	0	40	KGAB	
CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(s/c(=C\c4ccccc4Br)c3=O)=N[C@]12c1ccccc1	104059768	UJXGQTSCGXDWSB-NREWAPBFSA-N	560.477	3.381	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F	195533481	OVVAZJKMGGDWGM-OGBKAESYSA-N	538.022	3.485	0	40	KGAB	
COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccc(C)cc2)c1	215933897	XRSZBCZKDZBVKV-UHFFFAOYSA-N	567.649	3.428	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccccc1Br	216391607	YBDRWPKIUCGQQB-UHFFFAOYSA-N	539.433	3.050	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1	222834667	BOWIUHXXBMDWGP-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222868742	KKUGEFOVCZKNKI-OAQYLSRUSA-N	540.082	3.455	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	223108715	KPILAGOZUJJUKR-SFHVURJKSA-N	524.083	3.489	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223269660	AWXLLYVACANBBH-LJQANCHMSA-N	535.638	3.087	0	40	KGAB	
Cc1ccc(-c2noc(CN(C)C(=O)CCCN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)n2)cc1	223693743	AZMFOOUSVIFQAL-UHFFFAOYSA-N	500.577	3.021	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224532468	GVAVNFBHWYRVCK-FQEVSTJZSA-N	540.480	3.167	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225093071	QIZLMKGVKKJVBW-HSZRJFAPSA-N	502.681	3.250	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	260748950	ATVTXBJERNKGEU-AREMUKBSSA-N	553.681	3.246	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCCC2)cc1	260765500	FJKCWMPVRISZLV-OAQYLSRUSA-N	530.691	3.174	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	260765951	URLKKOQVDJEBBN-RUZDIDTESA-N	541.645	3.377	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261002299	RUVZTLSFQRJZOY-REWPJTCUSA-N	531.675	3.254	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	261003455	SDLPEASIBAVIOR-CTNGQTDRSA-N	503.665	3.410	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)cc1OC	408609617	PJUKEEYBEFYGLG-IBGZPJMESA-N	525.627	3.470	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	408695987	YBBHTKGXBZIGQY-UHFFFAOYSA-N	528.986	3.463	0	40	KGAB	
O=c1/c(=C/c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)o2)sc2n1CCN=2	408833391	UWIMYFVFEUEBHY-HMAPJEAMSA-N	514.028	3.009	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C\c3cccc(OCC(=O)O)c3)c2=O)=N1	408837872	PEYFHUCXFDXEIH-BQKWAYIGSA-N	536.606	3.051	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409032139	JALSKATZVSYVND-OBVMJLIASA-N	525.627	3.253	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409115118	KGDHMSCUFDMLJB-JGTYQCAFSA-N	663.534	3.440	0	40	KGAB	
CCOC(=O)COc1ccc(Br)cc1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2CC)C1=O	409225082	JMGTYONPOIZYCU-XDHOZWIPSA-N	530.375	3.485	0	40	KGAB	
O=C(O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1	409341221	ABEULMRAKBSMKM-CXUHLZMHSA-N	538.319	3.430	0	40	KGAB	
O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)N1CCN(c2ccc(Cl)cc2)CC1	4766559	XBMVIRMWFDDBTL-UHFFFAOYSA-N	505.800	3.235	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC(C)(C)CC)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1	6077466	ZOGXBIOILUSSJC-NRFANRHFSA-N	524.647	3.306	0	40	KGAB	
CCN(CC)CCCNC(=S)N(CCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	6193085	CFDHAZXGPQYDFZ-UHFFFAOYSA-N	503.713	3.050	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccco2)cc1	6973511	JJJPYNDTCRSVNO-FIPFOOKPSA-N	590.637	3.024	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccco3)n2)cc1	7060600	QWTMMFUASGVTLC-FUFSCUOVSA-N	604.664	3.067	0	40	KGAB	
Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCCO3)cc1	12477202	BGNLZMGOXOLHSU-NRFANRHFSA-N	523.615	3.207	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	13785804	YRLGGQGBRXSHAV-ZBXXMNEPSA-N	521.595	3.110	0	40	KGAB	
Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)OCC(=O)N1CCC[C@@H](C)C1	17546165	ZTEZCXSLNMHOGE-GOSISDBHSA-N	540.642	3.009	0	40	KGAB	
CCN(c1cc(OC)c(OC)cc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(C)(=O)=O	22252344	HCZFMTCOHYALBZ-UHFFFAOYSA-N	515.554	3.471	0	40	KGAB	
COc1ccc(CC(=O)Oc2ccc(Cl)cc2Br)cc1S(=O)(=O)N1CCOCC1	24754917	ZQSJOZKYXFCPRI-UHFFFAOYSA-N	504.786	3.280	0	40	KGAB	
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O	32999527	AXHLWXDDXNUZNK-MUUNZHRXSA-N	515.570	3.052	0	40	KGAB	
COCCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1	33000136	IGGNPSANVVOURJ-UHFFFAOYSA-N	507.656	3.482	0	40	KGAB	
O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccccc1Cl	59781925	OWISHIBLANGKIE-MHZLTWQESA-N	560.098	3.403	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)Cc2c(F)cccc2Cl)cc1	59837729	FTHRWFGYDJUEQH-UHFFFAOYSA-N	610.129	3.316	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCO3)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1N	100284596	SYILYDCRJOOCGY-QHCPKHFHSA-N	547.568	3.397	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	140115058	HXJIVAYDHOWNQG-UHFFFAOYSA-N	555.447	3.433	0	40	KGAB	
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OC(=O)CNC(=O)OCc2ccccc2)[C@@H]1OC(=O)CNC(=O)OCc1ccccc1	150662008	AVUMCTHORAUSFM-YBEDAUBBSA-N	664.664	3.148	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	216017032	KHEUFADVBWGZHL-UHFFFAOYSA-N	592.703	3.036	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	222518223	MVKIGXIWBDCAEQ-DEOSSOPVSA-N	515.582	3.117	0	40	KGAB	
C[C@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2	222683982	ZUDICZTZCXOPBF-SFHVURJKSA-N	510.568	3.302	0	40	KGAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)CCc4ccc(S(=O)(=O)N5CCOCC5)cc4)cc32)cc1	222891592	YQEXWJHLRFLRQV-UHFFFAOYSA-N	549.649	3.490	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NCc2ccccn2)cc1	222947758	QRYDWVOVBFKJRR-OAQYLSRUSA-N	538.670	3.055	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222966632	UIKRQJXCXXHJFE-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)cc1	223255686	DDZNMHSCYOLEEP-SANMLTNESA-N	558.100	3.496	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	223401091	XJGRTRSTHVMLNN-HSZRJFAPSA-N	503.665	3.312	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223624576	NCWXUNDWHUAUAK-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223652898	WJXOPFIEVPKIPS-JOCHJYFZSA-N	507.628	3.322	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224644084	XQRIFKLQJSQHCV-KRWDZBQOSA-N	510.454	3.159	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225072617	PWYNQNDZUHQMPD-VQTJNVASSA-N	501.649	3.296	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225434998	QQHRZTBCIAAVBH-NRFANRHFSA-N	524.083	3.491	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225660398	YDMYPBCGTYWOHF-IBGZPJMESA-N	507.628	3.322	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc2c(c1)OCO2	408543892	FWUWYRXMKLCAQT-UHFFFAOYSA-N	538.003	3.274	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409094971	AQDXKOZBZIYNNQ-GVMLUORFSA-N	535.666	3.438	0	40	KGAB	
CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O	409168735	RZDCUUXARBBBAL-MHWRWJLKSA-N	521.311	3.230	0	40	KGAB	
COc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)c(F)c3)C2)cc1OCCn1ccnc1C	585281004	DFCNMCUQBJWUBS-AREMUKBSSA-N	503.546	3.200	0	40	KGAB	
Cn1cc(CN(C(=O)CN2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)C2CC2)cn1	643558054	AVTDUDLZQWHMFF-UHFFFAOYSA-N	507.679	3.305	0	40	KGAB	
CS(=O)(=O)N1CCC[C@@H](c2cnc(CCC(=O)N3CCC4(CCCCc5ccccc5OCCCNC4=O)CC3)cn2)C1	643559849	FJKPDNPXUIZNOR-AREMUKBSSA-N	611.809	3.469	0	40	KGAB	
Cc1noc(C)c1S(=O)(=O)NCCC(=O)N1CCOCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1	643565217	DQPIPAMETXHUKG-UHFFFAOYSA-N	593.058	3.282	0	40	KGAB	
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@@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@](O)([C@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C	669678993	ZDZOTLJHXYCWBA-DPQXIFNZSA-N	807.890	3.260	0	40	KGAB	
O=C(O)CCCCCN1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(CCCCCC(=O)O)C4=O)cc2C1=O	4113408	QTUSONSYCNLQBQ-UHFFFAOYSA-N	548.548	3.400	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCc2cccc(C)c2)C(=O)c2snc(C(N)=O)c2N)cc1	6601413	RQAUBVZSFWMHJB-DHLKQENFSA-N	565.696	3.253	0	40	KGAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c1	17466136	PDGVQNKYYZNZMG-UXHICEINSA-N	541.091	3.364	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)cc1OC	22246677	WHZGFDSIRJUCCP-HSZRJFAPSA-N	527.618	3.081	0	40	KGAB	
CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)Nc1ccc(I)cc1	22252687	ZVCLIMPGRPITBO-UHFFFAOYSA-N	504.346	3.347	0	40	KGAB	
O[C@H](COc1ccc(OC[C@H](O)CN2CCN(C3CCCCC3)CC2)cc1)CN1CCN(C2CCCCC2)CC1	22465620	ZQTPIXUPMYTRFD-RNPORBBMSA-N	558.808	3.067	0	40	KGAB	
COCCCN(C(=O)CCOc1ccc(C(C)(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	23078024	QZQGVKRTXOIMOR-UHFFFAOYSA-N	508.619	3.303	0	40	KGAB	
COc1ccccc1CNC(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1	32945034	ZUNJQRMACIACJJ-UHFFFAOYSA-N	515.415	3.262	0	40	KGAB	
COCCN(C(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	32994543	UIYXLZOTJAGPCB-UHFFFAOYSA-N	505.550	3.422	0	40	KGAB	
COC(=O)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(O)n2)cc1	97999343	DKNSZWJMAGGXII-UHFFFAOYSA-N	538.401	3.295	0	40	KGAB	
CC[C@H](c1nnnn1CCOC)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O	100371019	GQGDGKADNWJZKI-OAQYLSRUSA-N	536.589	3.060	0	40	KGAB	
COc1ccc(CCNC(=O)COC(=O)c2cccnc2SCC(=O)NCCc2ccc(OC)cc2)cc1	103074110	JRUKDKUIYMNOEV-UHFFFAOYSA-N	537.638	3.066	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222536374	ZKWAYZTWTXXDAS-YADARESESA-N	536.670	3.169	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222606892	VUBUHXLTPKUDPD-IBGZPJMESA-N	513.591	3.193	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222760186	RLBNADZFXPFNPS-LBPRGKRZSA-N	508.374	3.201	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223444583	HSJNRFOQKHYWIZ-AREMUKBSSA-N	558.651	3.354	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224476572	LDVHNLQLGRPTHT-NRFANRHFSA-N	503.665	3.431	0	40	KGAB	
COc1cccc(OCCNC(=O)c2ccc(CN(c3ccc(OC)c(OC)c3)S(C)(=O)=O)cc2)c1	224733702	SGOFPFXTSBKBOF-UHFFFAOYSA-N	514.600	3.487	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)cc1	225863001	CXFWUDRCBYWLFW-UHFFFAOYSA-N	548.086	3.498	0	40	KGAB	
C[C@@H]1C[C@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@@H]1[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	257370816	BTPYUWOBZFGKAI-OILZOIAQSA-N	620.824	3.121	0	40	KGAB	biogenic,in-vitro
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	260931488	HQPUUACESDTHPQ-MBSDFSHPSA-N	507.628	3.322	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)NCCCN1CCOCC1	408636043	KTWLDWTZZIZOLU-UHFFFAOYSA-N	502.420	3.012	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	409017265	LVJJGIGCPAJWLQ-AGIMELGASA-N	587.448	3.033	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OC(=O)c4ccc5c(c4)OCO5)c(OC)c3)C2=O)o1	409407350	FKYIYGOLSOVXIW-MFOYZWKCSA-N	520.450	3.116	0	40	KGAB	
COc1ccc(C(=O)Oc2ccc([C@H](CC(N)=O)c3oc(CN4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)cc(=O)c3O)cc2)cc1	524729561	YLDLXXXKOZOUOJ-CGHRXAFASA-N	611.651	3.362	0	40	KGAB	biogenic
Cc1ccc(Cl)cc1S(=O)(=O)NCCN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cc(Cl)ccc1C	575426374	SERLBMZAYZYWCC-NRFANRHFSA-N	569.554	3.157	0	40	KGAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)cc1OCCn1cc(C)cn1	585281485	JTQNEHWPMYWKSW-UIOOFZCWSA-N	502.011	3.309	0	40	KGAB	
COc1ccc(CCCNC(=O)[C@@H]2CCC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)COc3ccccc3C(=O)N2)cc1OC	643564782	FWJAIZJRRCYPPC-OYUWMTPXSA-N	624.779	3.396	0	40	KGAB	
COc1cccc(NC(=O)N2CCC3(CCOc4cc(-c5cccc(OC)c5)ccc4S(=O)(=O)N4C[C@H](O)C[C@H]4C(=O)N3)CC2)c1	1548889427	GSPIKWKJHQGRGQ-NAKRPHOHSA-N	650.754	3.460	0	40	KGAB	
COc1ccc(-n2c(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)nnc2-c2cccc(OC)c2)cc1	2651263	KXLVGNFMVSNBEL-UHFFFAOYSA-N	550.641	3.025	0	40	KGAB	
COc1ccccc1N(C[C@H](O)CN(c1ccc(C)cc1)S(C)(=O)=O)S(=O)(=O)c1ccccc1	2709134	BGLUTERAECAOLP-OAQYLSRUSA-N	504.630	3.026	0	40	KGAB	
COc1ccccc1CNC(=O)C[C@@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O	2968511	VLPPQRJDMMLCRB-QFIPXVFZSA-N	552.616	3.302	0	40	KGAB	
CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C	3431352	FHFLSHNGSZKMIR-SFHVURJKSA-N	504.008	3.499	0	40	KGAB	
CCN(C(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1)[C@@H]1CCS(=O)(=O)C1	8685463	JZPHZVSNCVIYJA-HXUWFJFHSA-N	524.705	3.200	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)o1	12706271	OEBVTYTVVQLKPI-RCZVLFRGSA-N	518.549	3.450	0	40	KGAB	
Cc1cc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2cc1C	19940824	LDOVJNWIMILZOF-JYFHCDHNSA-N	517.609	3.361	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)N1CCN(Cc2ccccc2)CC1)OCO3	22873029	YPVBFHFIFMMWRH-NDEPHWFRSA-N	535.608	3.199	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)C2)cc1Cl	59838843	RQRGYLVWSXKZDB-HXUWFJFHSA-N	570.133	3.240	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4cc(C)on4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NCc2ccccc2)cc1	100431678	YWYSKVPJMJYVBI-MCWVFINWSA-N	556.619	3.030	0	40	KGAB	
COc1cccc(N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(=O)(=O)c2ccccc2)c1	215987618	VHABUMWTGYRMPV-UHFFFAOYSA-N	547.655	3.225	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)c2ccccc2O1	222763413	SDOISCOMYKAPHE-DEOSSOPVSA-N	510.568	3.450	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223108198	ZGHRALHTXPSZNZ-RUZDIDTESA-N	523.655	3.237	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223256657	CPEDCBSBGAFKHS-LJQANCHMSA-N	504.411	3.452	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	223484428	UKQKAAQLZYNRMY-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223816406	TWZIJVGOVIHURS-JOCHJYFZSA-N	517.623	3.474	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223828974	FMLRYNTVJJDLIZ-KRWDZBQOSA-N	513.035	3.035	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223860796	POPBXRQXOZVPOR-MRXNPFEDSA-N	515.463	3.160	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1	224382787	UXAOWRLLUDXPDG-UHFFFAOYSA-N	543.667	3.471	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1	224825614	VIOSMHXDNIGDAB-UHFFFAOYSA-N	551.672	3.083	0	40	KGAB	
COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1	224987411	JHEJZRFFEOYNCK-NRFANRHFSA-N	545.702	3.379	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225417639	UIQQIPPNJYWDHN-JOCHJYFZSA-N	510.056	3.303	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	225427089	PNJIQCYXEMIVNH-IBGZPJMESA-N	543.617	3.202	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225536738	SQGTVWFBFCCEMD-GBXCKJPGSA-N	503.665	3.492	0	40	KGAB	
O=C(CCc1nc(-c2ccc(I)cc2)no1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	225839842	YOWOIZQREUAHOI-UHFFFAOYSA-N	546.365	3.347	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC1CCCC1	260776150	JGNNQTBPMJWWAR-HXUWFJFHSA-N	518.655	3.223	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)cc2)cc1OC	260943106	TYNKVYDIVXSYFQ-QGZVFWFLSA-N	532.640	3.423	0	40	KGAB	
O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)NCCN1CCOCC1	408620168	KJIUDWASHOCBFU-UHFFFAOYSA-N	565.317	3.395	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccccc3Cl)S(=O)(=O)c3ccccc3)CC2)cc1	408715069	DWCRZIRZWHMWGC-UHFFFAOYSA-N	548.086	3.377	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(Br)o4)c(=O)n32)cc1OCC	408934509	LTGRSHBPHIOZDI-OLROSQPISA-N	533.400	3.171	0	40	KGAB	
CCOC(=O)COc1c(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(I)cc1OC	409039890	XHCTYUKXSHGDHM-QYAMMSNYSA-N	662.502	3.353	0	40	KGAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)C2CCN(c3nc(C)cc(C)n3)CC2)Cc2ccccc21	643554402	IGDIQMNDBXDRGG-UHFFFAOYSA-N	536.721	3.432	0	40	KGAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N[C@@H](CN1CCOCC1)c1ccccc1	643558984	XYTJRGRMEAWNMM-NDEPHWFRSA-N	548.728	3.180	0	40	KGAB	
CCOC(=O)COC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I	4215856	BZHSRUIDLJDTTJ-UHFFFAOYSA-N	700.005	3.137	0	40	KGAB	in-man
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1	6225872	XZMHNLICTWKAET-ZNQKWNQWSA-N	559.438	3.284	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cccc(OC)c1	6631682	AFKANJPMCIBBLE-FQEVSTJZSA-N	510.595	3.092	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O[C@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1	10041124	PNJRTKSBYGWWGA-VWLOTQADSA-N	514.987	3.210	0	40	KGAB	
CN(c1cccc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1)S(C)(=O)=O	10364715	KZWCYXXKPCYZEJ-UHFFFAOYSA-N	505.593	3.440	0	40	KGAB	
COc1cc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc(Br)c1O	11691796	DSIFNOXVZSIWPY-SUNYJGFJSA-N	505.312	3.432	0	40	KGAB	
O=C(NC[C@H]1CCC[C@H](CNC(=O)NC[C@@H]2COc3ccccc3O2)C1)NC[C@H]1COc2ccccc2O1	35188701	AQTKQBBZWTYYIO-MYGLTJDJSA-N	524.618	3.071	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1	38145793	KMZDAUWGOMFZCP-ABYGYWHVSA-N	556.623	3.468	0	40	KGAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	59853151	SVBFNBBDADBMRM-IBGZPJMESA-N	524.024	3.114	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCN(S(=O)(=O)c5ccccc5)CC4)cc3)cc2)n1	60018497	GFQZIEPCSTZPSO-UHFFFAOYSA-N	606.730	3.345	0	40	KGAB	
COc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)Nc4ccc(NC(C)=O)cc4)s3)CC2=O)cc1	60133632	UZTMSJHAWUSFJZ-HNNXBMFYSA-N	540.627	3.228	0	40	KGAB	
COC(=O)C[C@H](c1ccc(OCC(N)=O)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12	96115532	JSRNTOKNNRFWSP-QGZVFWFLSA-N	519.506	3.439	0	40	KGAB	biogenic
COc1ccc(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1S(=O)(=O)N1CCCCC1	97979992	QSIAOMBHOZFUQU-JXMROGBWSA-N	527.393	3.420	0	40	KGAB	
O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(Br)cc1	101257338	QFVWUACWUCVRMY-CQAGSAPUSA-N	536.357	3.462	0	40	KGAB	
COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)cc1OC	107881880	POPKHYGUJLHBOW-VZUCSPMQSA-N	593.447	3.497	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1	215998319	UZUCUKKHKRHXAS-UHFFFAOYSA-N	550.062	3.111	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	222579837	WIVCKGGYGVEINT-RUZDIDTESA-N	511.619	3.141	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223122106	WFWNLMMGRIUCPH-IBGZPJMESA-N	530.872	3.422	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223254815	ZQTFYLYJGAUJAH-IBGZPJMESA-N	507.628	3.324	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223646009	OJYBNUDSASVVNF-HSZRJFAPSA-N	520.671	3.471	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223720829	LIMBJJIYYSVLMS-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223743835	JFIOPVGIDRMNAW-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223860115	YZAGJXXJHUHVAS-KRWDZBQOSA-N	518.035	3.351	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	224453459	MCARYFNLPFMIBX-UHFFFAOYSA-N	535.688	3.226	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	224549109	YRSAIWGNDIAAIW-RUZDIDTESA-N	511.644	3.412	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224728387	KILWCXNKEWPPKU-HXUWFJFHSA-N	517.648	3.213	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224768157	PAPQMFQQULNGSX-JOCHJYFZSA-N	517.623	3.330	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225204914	VLYINEJPUARCLW-JOCHJYFZSA-N	510.056	3.448	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225670156	OEDAEDYCWQOLLP-SFHVURJKSA-N	527.062	3.281	0	40	KGAB	
O=C(NCCSc1nc(-c2ccccc2)n[nH]1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	226077598	CGFUWJZDCYPCPS-KRWDZBQOSA-N	506.053	3.434	0	40	KGAB	
CC(=O)O[C@@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)CC(C)C	253388244	DCZPAFXGNAJXHQ-ZMFAMYDGSA-N	526.623	3.293	0	40	KGAB	biogenic,in-vitro
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1	260818290	VIBUINUFZBPSJN-HXUWFJFHSA-N	531.675	3.336	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260876668	BNUBARKCLVNODI-KNQAVFIVSA-N	519.664	3.192	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc(C)ccc2OC)CC1	408556631	JWOSUQSPQCIZLC-UHFFFAOYSA-N	510.012	3.153	0	40	KGAB	
O=C(COc1ccc(N2C[C@H](C(=O)NCCCn3ccnc3)CC2=O)cc1)Nc1cccc(C(F)(F)F)c1	408580411	QNIUWSPPLRTXKE-GOSISDBHSA-N	529.519	3.479	0	40	KGAB	
O=C1CN(C(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)c2ccccc2N1	408608609	OFGHZJRAIKQDIJ-UHFFFAOYSA-N	547.374	3.472	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1ccccc1	408751751	BDKVVTHEQBGBOJ-LJJBLSSYSA-N	500.532	3.366	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cc(OC)ccc2OC)c1	409370885	VERWVNWVYQBSEL-ZEQRLZLVSA-N	553.520	3.195	0	40	KGAB	
Cc1ccc(C)c(S(=O)(=O)Nc2ccc(N([C@@H]3CS(=O)(=O)C[C@@H]3O)S(=O)(=O)c3cc(C)ccc3C)cc2)c1	575422122	MILMNVLYRAOSKC-RPWUZVMVSA-N	578.734	3.074	0	40	KGAB	
CCc1nccn1CCCOc1cccc(CN2CCN(C(=O)COC)C[C@](O)(COc3ccc(F)c(F)c3)C2)c1	585274824	OTAFUSNQGGOXLU-PMERELPUSA-N	572.653	3.294	0	40	KGAB	
CC(=O)N1CCCCCCCN(C(=O)CCn2nc(C)nc2C)Cc2ccc(CN3CCOCC3)cc21	643559715	FNIVAGDSKKVPGN-UHFFFAOYSA-N	510.683	3.463	0	40	KGAB	
COc1ccc(CCNC(=O)[C@@H]2Cc3cc(NC(C)=O)ccc3N3C[C@H]4C[C@H](c5cccc(=O)n5C4)[C@@H]23)cc1OC	1547204137	FNUYHEOYZMASJT-LWBFMYGZSA-N	556.663	3.347	0	40	KGAB	
CC(C)CNC(=O)[C@@H]1CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCCCCCCOc2ccccc2C(=O)N1	1615154773	GGYHQXZXABMPNZ-UIOOFZCWSA-N	550.700	3.086	0	40	KGAB	
COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)CSc1nnc(Nc2ccc(C)cc2)s1	3234893	OAOANDYNVDDOCN-UHFFFAOYSA-N	535.673	3.350	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccccc4CN(C)C)c(=O)n2C3)cc1	4237230	SMWBMOYOHQJBJQ-RBBKRZOGSA-N	520.655	3.343	0	40	KGAB	biogenic,in-vitro
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6631735	LHMBGTWWFMPMNL-QFIPXVFZSA-N	524.597	3.363	0	40	KGAB	
O=c1/c(=C\c2ccc(I)o2)sc2n1CN(c1cccc(C(F)(F)F)c1)CN=2	9065093	LZEAZIPNQYYAOA-NTUHNPAUSA-N	505.259	3.010	0	40	KGAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1OC	12716809	BQBCFKZNTUIUAR-OAQYLSRUSA-N	525.631	3.453	0	40	KGAB	
CCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1	14075565	NPXMZYFLIBDGKT-UHFFFAOYSA-N	501.580	3.294	0	40	KGAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	19856348	CUYILPOWJCXKMJ-UHFFFAOYSA-N	511.600	3.214	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Cl)c(C(F)(F)F)c1	59652422	DZIGVJWVTQFTAL-UHFFFAOYSA-N	533.956	3.198	0	40	KGAB	
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@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	95546340	TYLVGQKNNUHXIP-JPRDBURJSA-N	811.881	3.165	0	40	KGAB	
CCCCn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	96305235	HJZYGEUTLUWORN-UHFFFAOYSA-N	500.647	3.141	0	40	KGAB	
CCc1ccc(N2C(=O)NC(=O)[C@](Cc3cccs3)(CN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1	100743311	RHWYEWRRYRPZHW-RLCGNTSFSA-N	530.650	3.403	0	40	KGAB	biogenic
CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCN1CCOCC1	101397731	DXXBOJIQFPNOHW-MWSYKCOMSA-N	575.735	3.082	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)cc2)cc1	103096142	DPWVEYWTMFUYMZ-OSWQYVSFSA-N	545.658	3.333	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223048774	DSFMTOOZPUKVOD-QGZVFWFLSA-N	510.454	3.077	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223055500	VJYHYSQLBVUEEV-FQEVSTJZSA-N	561.701	3.345	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](Cc2ccccc2)C(=O)NC[C@@H]2CCCO2)cc1	223223245	YMYLQWZVJUNLGE-XDFJSJKPSA-N	651.782	3.030	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224548355	JAUHEUQEZOHKKQ-XMMPIXPASA-N	519.639	3.467	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1	224709128	BFPMCZXRFOBQJL-UHFFFAOYSA-N	530.053	3.275	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224763696	IBVFYYMSNSATEO-HSZRJFAPSA-N	524.634	3.157	0	40	KGAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)s1)c1ccc(Cl)cc1Cl	224914052	YWEPDWGFBJZWLJ-UHFFFAOYSA-N	542.426	3.370	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	224919915	KUBFTUGGMLLTLH-XMMPIXPASA-N	503.665	3.349	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225099692	CWBGCKIGZIVMRG-QHCPKHFHSA-N	531.675	3.338	0	40	KGAB	
COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC)c(NS(C)(=O)=O)c1	225476570	MKQFWQYWDNHHKW-YADHBBJMSA-N	501.634	3.087	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225687222	AVNXUBDKGFCTBN-SFHVURJKSA-N	524.481	3.200	0	40	KGAB	
Cc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260862677	IOUDTCNJXZVJKB-GOSISDBHSA-N	524.481	3.465	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409035250	PGCKGKFXFYOQGS-ARLGEPFESA-N	550.633	3.057	0	40	KGAB	
CC(=O)Nc1ccc(CN2CCN3C(=O)c4ccc(-c5ccccc5)cc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1	514287361	HGASEMYZXUBUBA-IGBINKRCSA-N	612.727	3.446	0	40	KGAB	
Cc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cc1	933744	WWVJHSSQNGYCCT-NRFANRHFSA-N	504.630	3.436	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4F)CC3)cc2c1	6134169	NRWXEXOXWSGLAL-HFZDXXHNSA-N	533.608	3.143	0	40	KGAB	
O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)Nc1cccc2c(=O)[nH][nH]c(=O)c12	9614310	BMLLRACANJTBSQ-UHFFFAOYSA-N	500.540	3.107	0	40	KGAB	
O=C(CN1C(=O)N(CC(=O)NCCc2cccs2)C2(CCCCCC2)C1=O)NCCc1cccs1	14077698	XJZQHNIMWAIUBX-UHFFFAOYSA-N	516.689	3.184	0	40	KGAB	
COc1cc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2cc1OC	19366636	MZRCNXATEPGTHR-RUZDIDTESA-N	517.634	3.194	0	40	KGAB	
COc1ccc(CNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1OC	20042468	VNGRGMNDVYCYDI-UHFFFAOYSA-N	500.573	3.233	0	40	KGAB	
Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)Nc4ccc5c(c4)OCCO5)CC3)nc2s1	35447045	XZSZPOBHHDTUAO-UHFFFAOYSA-N	518.599	3.247	0	40	KGAB	
COc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)ccc1O	38145931	RFZDQBLNWIVHTI-KCWXNJEJSA-N	575.622	3.232	0	40	KGAB	
O=C(N[C@H]1OC(=O)C(Br)=C1Nc1ccccc1)N[C@@H]1OC(=O)C(Br)=C1Nc1ccccc1	101462902	UKFVEYQTBDMKRJ-HDICACEKSA-N	564.190	3.489	0	40	KGAB	
CC(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCCO5)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170621381	BLRBRAOBLXHYAY-AIXQGADWSA-N	640.594	3.083	0	40	KGAB	
COc1cc(/C=C\C(=O)O[C@@H](Cc2c(C)c3ccc(NC(=O)N4CCOCC4)cc3oc2=O)CN2CCOCC2)cc(OC)c1OC	195770073	GWZZGHHMOLPYSZ-NLBSKDJLSA-N	651.713	3.491	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223442980	ZKRWBOOLZZLYJG-GIFXNVAJSA-N	505.590	3.243	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223684564	CPRMOKJWMINXKL-DEOSSOPVSA-N	502.681	3.332	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1Oc1ccccc1	224317494	AVYQNSPXROREMY-UHFFFAOYSA-N	573.693	3.225	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225183941	BHQGEEMCBJQINY-ZWKOTPCHSA-N	540.082	3.455	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	260755717	JWTSGMXMARORBB-RUZDIDTESA-N	569.655	3.139	0	40	KGAB	
CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)O)c(I)c2)C1=O	409075475	ZCNIPNUSMDPDLJ-BJMVGYQFSA-N	559.119	3.415	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409102683	ZIEATSFGIMLRPR-ZTTQNAAMSA-N	587.702	3.111	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(F)c3)S(C)(=O)=O)cc2)c1	409172676	FUDNRRKFZMYKKI-UHFFFAOYSA-N	537.591	3.048	0	40	KGAB	
CCn1cc(Cl)c(C(=O)N2CCN(C3CCOCC3)CCCN(C(=O)COC)c3ccccc3C2)n1	643558209	LSRILWNIPMKAJG-UHFFFAOYSA-N	518.058	3.063	0	40	KGAB	
CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)CN2CCN(C(C)C)CC2)Cc2ccccc21	643581228	FSVXPABKJQRGGX-UHFFFAOYSA-N	520.722	3.085	0	40	KGAB	
CO[C@@H]1CN(C(C)=O)C[C@H](C(C)C)[C@@H](c2cccc(F)c2)N(C(=O)CC(C)C)CCCCOC[C@@H](O)[C@H]1O	643586852	GBYUERZLTCRPAG-IJAHQDPLSA-N	538.701	3.409	0	40	KGAB	
COc1cc([C@@H](CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC	1547139167	KPYBSGQVOXCDGZ-CEKSUIHGSA-N	689.780	3.402	0	40	KGAB	
COc1cccc(-c2ccc3c(c2)OCCC2(CCN(C(=O)Nc4ccccc4)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1	1548888941	CYJBPABSNODCFF-VPUSJEBWSA-N	620.728	3.452	0	40	KGAB	
CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@]12C	2060999615	RAQNTCRNSXYLAH-OPINHFDPSA-N	638.883	3.296	0	40	KGAB	
Cn1ccc2cc(NC(=O)C(C)(C)N(CCCn3ccnc3)C(=O)CN3C(=O)c4ccccc4C3=O)ccc21	3772361	QBPVCSZQWZDXKF-UHFFFAOYSA-N	526.597	3.307	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1OC	6162733	JFKFEONCHOVXAW-HSZRJFAPSA-N	552.657	3.069	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1	6601459	VDWQAKOHAONKGF-OFNKIYASSA-N	537.642	3.215	0	40	KGAB	
COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(C)o1	12482297	ZCJNYRVJIASPLB-KDYSTLNUSA-N	517.586	3.407	0	40	KGAB	
CC[C@H](C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1OC)[C@@H]1CCS(=O)(=O)C1	16044436	IQJAOPZETUAGDY-ZWKOTPCHSA-N	515.657	3.301	0	40	KGAB	
CCc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccccc3OC)c(=O)c3ccccc32)cc1	20152764	BPSHRMBVXRBCCB-UHFFFAOYSA-N	514.582	3.079	0	40	KGAB	
O[C@@H](COc1ccc(Br)cc1)CN1CCN(C[C@@H](O)COc2ccc(Br)cc2)CC1	97951563	OCGOIOAZSKRMJB-WOJBJXKFSA-N	544.284	3.009	0	40	KGAB	
COc1cccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(-n3cnnn3)c(C)c2)c1	100353778	RWXVPGGSCDZVCS-MHZLTWQESA-N	553.627	3.413	0	40	KGAB	
COc1cc([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)ccc1O	100922180	AZTMICGQYOXXIX-UNQFQDNJSA-N	544.651	3.269	0	40	KGAB	
O=C([C@@H]1COc2ccccc2O1)N1CCN([C@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)CC1	101312723	SPDVKWCZFOOTDR-OZXSUGGESA-N	513.550	3.095	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@H]1c1ccc(C)cc1	105511981	OXYQEDLBIMEKMB-QMDZLVRISA-N	534.375	3.304	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1	106709023	YNRHZLGWCSNAJN-HAHDFKILSA-N	539.610	3.306	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	197982637	IMDQIYHNZSHRBS-UHFFFAOYSA-N	637.733	3.250	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	222536073	VLLAJMPXWAHVLR-GBXCKJPGSA-N	561.701	3.345	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222932235	YHOZWLHKJILVCF-DEOSSOPVSA-N	516.708	3.291	0	40	KGAB	
COc1ccc(-c2nnc(NC(=O)CN(c3cc(OC)c(Cl)cc3OC)S(C)(=O)=O)s2)cc1	223150619	NOIIHTPENGHAKD-UHFFFAOYSA-N	512.997	3.289	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223861071	ZWGDPKPSWDABMB-OAHLLOKOSA-N	544.457	3.084	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224147506	BCMKWMGPIRCSBJ-HSZRJFAPSA-N	511.644	3.478	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	225357957	XBGPCXBOGYHKAK-NHCUHLMSSA-N	503.665	3.410	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	225428197	ZQCHEOOQRQITKR-GOSISDBHSA-N	559.591	3.095	0	40	KGAB	
CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)CN(C)C3CCCC3)C2)CC1	257233159	GOBLICSXYRQKJY-MHZLTWQESA-N	505.103	3.366	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C(=O)NCCc2ccccc2)c2ccccc2)cc1	260719651	LAQWXKHFWDBHOE-MHZLTWQESA-N	523.655	3.015	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260861149	BNDMAEYBXBNGDN-GOSISDBHSA-N	522.067	3.498	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	260891924	CXYVBQMWQGQLQA-PMACEKPBSA-N	506.644	3.079	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260964065	LKGUMLCKKLZPAG-GCJKJVERSA-N	537.654	3.331	0	40	KGAB	
COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3F)c(I)c2)C1=O	408548520	IBRQZHLHJMFKEW-CXUHLZMHSA-N	510.259	3.075	0	40	KGAB	
Cc1cc(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)cc(C)c1Br	408677080	DSFCGJMWTXHYFM-OSEOCOMQSA-N	503.393	3.379	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(Cl)cc1	409094380	CWVNXUOBHKTUAM-RQLGBQGVSA-N	510.015	3.486	0	40	KGAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1	409173724	QRSGRYGHJZFVMY-UHFFFAOYSA-N	550.412	3.033	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC	409393501	XEKZPBVBWYYQSW-OAQYLSRUSA-N	523.655	3.304	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccccc4F)c(OC)c3)C2=O)o1	409399595	KBPCYYKUWPLYPZ-ODLFYWEKSA-N	523.473	3.324	0	40	KGAB	
O=C(O)CCCCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br	575423989	QNLHBHHMZIZLMK-CYBMUJFWSA-N	547.287	3.034	0	40	KGAB	
CC(=O)N1CCN(Cc2cccc(OCCCn3cc(C)cn3)c2)C[C@@](O)(COc2ccc(C)cc2)C1	585270949	DUYDQKVIOAFEOB-LJAQVGFWSA-N	506.647	3.443	0	40	KGAB	
CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)N3CCN(CCN(C)C)CC3)ccc21	643576372	ZNJZFWQJKSIAJT-UHFFFAOYSA-N	527.754	3.304	0	40	KGAB	
COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1	918208	BZDUMCCMWRDQHG-UHFFFAOYSA-N	536.562	3.443	0	40	KGAB	
Cc1cc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CCC(=O)NCc4ccccc4)C(=O)N23)[nH]n1	2967103	SJBFNDSAHMJZFM-FQEVSTJZSA-N	515.599	3.145	0	40	KGAB	
COc1ccc(CCNC(=S)N(CCCN2CCOCC2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1OC	6408096	PKGFGGRAMOFKTH-UHFFFAOYSA-N	538.714	3.495	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2	6462180	IJUDGYNMDGXWHK-NRFANRHFSA-N	541.605	3.427	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	6488963	LBMMIZVFUFKVHF-MWKGPOOMSA-N	507.612	3.390	0	40	KGAB	
COc1cccc(NCc2nnc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2C2CCCCC2)c1	12545458	QWEOFIQNHMWKGF-LJQANCHMSA-N	507.682	3.142	0	40	KGAB	
CN(c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1)S(C)(=O)=O	59924175	UHZMHNWBJRPYCG-UHFFFAOYSA-N	544.493	3.025	0	40	KGAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c2C(=O)OC)C1	97963518	KZMWRBPADQHTSX-UHFFFAOYSA-N	535.644	3.476	0	40	KGAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4cc(C)ccc4C(C)C)o3)[C@H]2SC1	97966051	UELJLUIXOBQOJE-PXDATVDWSA-N	528.583	3.206	0	40	KGAB	
CCCOC(=O)C1=C(O)[C@@H](C(=O)OCC)[C@H]2c3ccccc3[C@@H]1C(C(=O)OCC)=C(O)[C@@H]2C(=O)OCC	100644215	LJZAQRBSPOFCCV-MANSERQUSA-N	516.543	3.380	0	40	KGAB	
COc1ccc([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)cc1OC	100872263	MGJGEPWBAAEUCU-YCBLRETFSA-N	558.678	3.426	0	40	KGAB	
O=C(CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12)NCc1ccco1	101385744	CLBLUMGDQCCFGK-DEOSSOPVSA-N	556.648	3.027	0	40	KGAB	
O=C(C[C@H]1N=C2c3ccccc3N=C(SCC(=O)NC3CCCCC3)N2C1=O)NCc1ccc2c(c1)OCO2	102739624	JJOPWCFYYLNLFO-OAQYLSRUSA-N	547.637	3.262	0	40	KGAB	
CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O	102777664	RZKFPNRIAHVKSG-KFKAGJAMSA-N	540.594	3.422	0	40	KGAB	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3cccc(OCC(=O)O)c3)c2=O)=N1	108993786	YKNOPDIPWVOMED-SNXNUMJZSA-N	526.998	3.304	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	216440168	OORRYPUITVZFRZ-UHFFFAOYSA-N	574.096	3.453	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223029072	APVGDCPRTXMSBB-SFHVURJKSA-N	582.517	3.320	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	224255299	UEASVBHKJCCTMG-SFHVURJKSA-N	510.056	3.304	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224267291	RBTGFTZELOPBKE-XMMPIXPASA-N	543.686	3.398	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224339360	PWXXQFYAXUQLQV-FQEVSTJZSA-N	524.039	3.168	0	40	KGAB	
COc1ccc(/C=C/C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(OC)c1OC	224358705	CWHGQVFDZIQHBI-RIYZIHGNSA-N	504.605	3.095	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224501468	ZOPWLAZIAHMOIY-FQEVSTJZSA-N	558.484	3.474	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224535109	BAWHSJXYRUPQKF-OAQYLSRUSA-N	587.480	3.009	0	40	KGAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224607495	IDHFCOGGWRIYDH-NRFANRHFSA-N	524.481	3.201	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)NCc1ccccc1CN1CCCCC1)c1ccc2c(c1)OCCO2	224847344	KMDVTPZYUNTYKH-UHFFFAOYSA-N	501.649	3.306	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225145870	CELJXMSQOFUSIW-QZTJIDSGSA-N	510.056	3.447	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)CC2)cc1OC	226074436	NLSCWZANYSUSED-MUUNZHRXSA-N	579.675	3.215	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1OC	408613332	WIXTXJXWHJIFDM-UHFFFAOYSA-N	529.590	3.220	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C3\C(=O)N(C)c4ccccc43)c2=O)=N1	409110663	XNXLRAUTOQZMLL-QQYUXEJHSA-N	506.587	3.221	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)N5CCCC5)cc4)c(=O)n32)cc1	409162264	ZEVSLYNQQGVWJE-DBLMTGOPSA-N	575.687	3.197	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(I)c1OC	409232762	PNWGSHCWSAPBPN-MHWRWJLKSA-N	551.337	3.239	0	40	KGAB	
COc1cc(CN2CC(=O)NCCCCCOc3ccc(CCC(=O)O)cc3C2)ccc1OCCN(C)C	643572082	YLOLAKICAXYDLO-UHFFFAOYSA-N	527.662	3.334	0	40	KGAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCc2cn(C)nc2C)Cc2ccc(Cl)cc21	643589718	YITJBFBYDDSRIG-UHFFFAOYSA-N	504.075	3.437	0	40	KGAB	
CC(C)CCO[C@@H]1CN(C(=O)c2ccccc2F)CCN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)CCCCOC[C@@H](O)[C@H]1O	643912939	DNKSOLTWPNRQKO-JBIUIVRGSA-N	660.803	3.021	0	40	KGAB	
COc1cc(O[C@H](C)C(=O)O[C@H](C)C(=O)O)c2c(=O)c(-c3ccc(O[C@@H](C)C(=O)O[C@H](C)C(=O)O)cc3)coc2c1	2061000238	LWUJPBHSXAELQK-LVQVYYBASA-N	572.519	3.036	0	40	KGAB	
Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@H]1[C@]1(C3)C(=O)NC(=O)N(C2CCCCC2)C1=O	9356676	QDKIITKWRHUGJP-PZGXJGMVSA-N	511.582	3.060	0	40	KGAB	
COc1cc(/C=C\C(=O)NCCn2ncc3c(=O)n(Cc4ccc(Cl)cc4)cnc32)cc(OC)c1OC	9823473	SWTODKPDQAKVMK-TWGQIWQCSA-N	523.977	3.150	0	40	KGAB	
Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)cc1	12706144	KDVFLFHOLFDWKY-WMZHIEFXSA-N	521.643	3.433	0	40	KGAB	
O=C(COC(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1)NCCCN1CCCC1=O	14357674	KLENFAPOHNAVGD-UHFFFAOYSA-N	521.492	3.008	0	40	KGAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(c2ccc(O)cc2)CC1	20080655	TXWDWDGXKMQANB-RUZDIDTESA-N	533.633	3.294	0	40	KGAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O	30757773	QDWZZJKRJPBSAV-OAQYLSRUSA-N	517.633	3.078	0	40	KGAB	
COc1ccccc1N1C(SCC(=O)Nc2ccc(Br)cc2)=N[C@H]2CS(=O)(=O)C[C@H]21	32640189	XNGNZRZOJHRAKY-DOTOQJQBSA-N	510.435	3.171	0	40	KGAB	
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)Nc3ccc(Cl)cc3)C(=O)[C@H]12	40205450	DKFGAYHDYXEGOX-XXXNSXPYSA-N	504.033	3.348	0	40	KGAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	60060621	AHYXMYVOWFMPKS-IBGZPJMESA-N	524.024	3.114	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccco2)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1N	100324129	MOWVYGWCHICCGU-OAQYLSRUSA-N	525.537	3.396	0	40	KGAB	
COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	100335786	WNYMPBKHHIQXGF-BTYSJIOQSA-N	587.633	3.305	0	40	KGAB	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N2CCC(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1	100440955	KYADZMVVRMTORP-SFHVURJKSA-N	539.079	3.242	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2c(C)cc(C)cc21	100910633	NKKFRXWSDSOJQU-SDORMZKBSA-N	531.656	3.032	0	40	KGAB	
C[C@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	103056964	HKYDVOUCKPFMDN-INIZCTEOSA-N	559.044	3.355	0	40	KGAB	
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)c1	104098801	LIUCANDQXYVVNJ-UHFFFAOYSA-N	535.464	3.431	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222401917	ZTAKSTZXDJEZJV-QFIPXVFZSA-N	506.644	3.079	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222714297	RQESAOHPOAGROT-HNNXBMFYSA-N	544.457	3.432	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222914238	FRNXVGMZTAAHID-GOSISDBHSA-N	513.582	3.457	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223440152	PVNUPEFQENHQOB-NRFANRHFSA-N	524.634	3.300	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223805555	UGSCPGGHRYHZAI-HXUWFJFHSA-N	506.024	3.208	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224219597	AISTWTMLBYPZCP-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224272998	YYZYQGUGCALWKJ-KRWDZBQOSA-N	506.024	3.064	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224790062	NBUUSUGRUWRCIN-QGZVFWFLSA-N	526.055	3.067	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225271781	QOIZVYZDSUCIMB-QFIPXVFZSA-N	535.638	3.434	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225467339	JGAPRHLVTPQIAN-KRWDZBQOSA-N	540.480	3.167	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225557804	WPQCGOIREDFGCH-VWLOTQADSA-N	511.619	3.286	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)cc3)n2)cc1	245227459	NTSCEKZIJASDDO-OBDYRVMHSA-N	532.645	3.001	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260937112	IERNESWQVSUZBK-CVDCTZTESA-N	549.690	3.201	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260964062	LKGUMLCKKLZPAG-AVRDEDQJSA-N	537.654	3.331	0	40	KGAB	
COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2C)CC1=O	408653557	ILXRYRDHOUMWSN-CYBMUJFWSA-N	538.782	3.095	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408769047	LHKSBFKZSKSXCC-HSELDNCXSA-N	559.438	3.284	0	40	KGAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1	922881	KDFDGSJLSGVFAT-UHFFFAOYSA-N	503.621	3.157	0	40	KGAB	
O=C(OCC(=O)c1c[nH]c2ccccc12)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1	3358206	GJZGMUIWBJUVSX-UHFFFAOYSA-N	511.600	3.219	0	40	KGAB	
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc2ncccc2c1	6134424	KFNBCXQKWCDMIF-CLOONOSVSA-N	574.663	3.454	0	40	KGAB	
Cn1c([C@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)nc2ccccc21	8687041	BLNWFRBFKUWBKD-RNWIMVQKSA-N	551.651	3.426	0	40	KGAB	
COc1cccc(CN(C2CC2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)c1OC	9203501	LOSNOXIUUPUVLR-GOSISDBHSA-N	508.662	3.478	0	40	KGAB	
O=C1NCCN(C(=S)Nc2cc(Cl)cc(Cl)c2)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1	10339345	OLESVZAJTNBXQW-HXUWFJFHSA-N	506.459	3.230	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1	35396216	OZVNXEASGYLWEA-YJADQXIJSA-N	507.568	3.414	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)c(C)c2)cc1	59851997	RHHHAQSFYJPDKL-UHFFFAOYSA-N	531.656	3.050	0	40	KGAB	
COc1ccccc1N1CCN(C[C@@H](O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)CC1	71279175	PIZIWNRDGLBPOT-JOCHJYFZSA-N	511.644	3.082	0	40	KGAB	
O[C@H](COc1ccccc1)CN(CCN(C[C@H](O)COc1ccccc1)C[C@H](O)COc1ccccc1)C[C@H](O)COc1ccccc1	98003546	HCUDPSKBBAXQAJ-CUPIEXAXSA-N	660.808	3.350	0	40	KGAB	
CCOc1ccc(N(CC(=O)N2CCC(C(=O)OC)CC2)S(=O)(=O)c2ccc(Br)cc2)cc1	100088745	GVYNQDJJZLPJPP-UHFFFAOYSA-N	539.448	3.455	0	40	KGAB	
Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)CC1	215909562	OELWBNHNCMOIGF-UHFFFAOYSA-N	528.656	3.371	0	40	KGAB	
CC1CCN(S(=O)(=O)c2ccc(OCC(=O)NCCSc3nc(-c4ccccc4)n[nH]3)cc2)CC1	222753115	QJWIITMKHGZFJZ-UHFFFAOYSA-N	515.661	3.180	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H](C)C(=O)NC[C@H]2CCCO2)cc1	222952169	TVSSGVGQGCJMNE-BKMJKUGQSA-N	557.713	3.125	0	40	KGAB	
CCOC(=O)c1cc(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)ccc1Cl	223289750	HROOWMIFJZOISR-UHFFFAOYSA-N	510.996	3.118	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223913059	UNNUJBNVGARRBQ-OAHLLOKOSA-N	526.442	3.472	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	224034890	ZTIMTAQLFZUPSM-OAQYLSRUSA-N	503.665	3.412	0	40	KGAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1	224570288	UMBXTMHITDTJPP-UHFFFAOYSA-N	506.068	3.030	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260745373	BSAXKWQONMRMQZ-QGZVFWFLSA-N	510.056	3.447	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	261024855	WMAYSTLXMARQOI-YKSBVNFPSA-N	503.665	3.226	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2cc(Cl)cc(Cl)c2)cc1	408616874	CPCACZXUDRFWKK-UHFFFAOYSA-N	500.448	3.336	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409118743	NWAZPCCDOBEYDG-LAFOYAEKSA-N	514.390	3.427	0	40	KGAB	
COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409165609	ABLCLEQRQSOSLK-DLJDGCESSA-N	656.157	3.095	0	40	KGAB	
Cn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1-c1ccc(Br)cc1	409340720	AVNRNSOLIRSHEL-UHFFFAOYSA-N	516.421	3.448	0	40	KGAB	
CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1I	409386866	OAMKWJYMFYSKRJ-BOPFTXTBSA-N	558.394	3.282	0	40	KGAB	
CC(=O)N1CCN(Cc2cccc(OCCCn3cc(C)cn3)c2)C[C@](O)(COc2ccc(F)cc2)C1	585279998	IOMUJWRPKNHMFC-MUUNZHRXSA-N	510.610	3.274	0	40	KGAB	
CCOc1cc(C(=S)N2CCCCC2)cc(I)c1OCC(=O)N1CCOCC1	1105245	LQJILOPMLCRPRN-UHFFFAOYSA-N	518.417	3.089	0	40	KGAB	
O=C(C[C@@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O)NCc1ccc2c(c1)OCO2	2968615	PQODZPJFPLSOKC-NRFANRHFSA-N	566.599	3.022	0	40	KGAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1nc2c(F)c(F)c(F)cc2s1	3223357	CHORKYJXGIWZFB-UHFFFAOYSA-N	519.548	3.358	0	40	KGAB	
CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1	3460064	WLQOZRSFUIQFLR-UHFFFAOYSA-N	539.585	3.221	0	40	KGAB	
CC(C)(C)OC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1	6075233	ZQFFLBQVVHIEGI-QHCPKHFHSA-N	541.645	3.276	0	40	KGAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(O)cc2)cc1	6601048	OBFQFEQYLMJWSD-HXUWFJFHSA-N	511.604	3.231	0	40	KGAB	
O=C(/C=C\c1ccc2c(c1)OCO2)NCCn1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21	9016438	DCTIQWMCHGJNKF-ALCCZGGFSA-N	511.460	3.218	0	40	KGAB	
Cn1c(=O)c2c(SCC(=O)Nc3nc4ccccc4s3)nc(-c3ccc(F)cc3)nc2n(C)c1=O	9411378	DHPZWTQVACQAPW-UHFFFAOYSA-N	508.560	3.174	0	40	KGAB	
CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1	12486337	PBSHHZKRFKFHNO-ZEQKJWHPSA-N	503.555	3.282	0	40	KGAB	
CCCCCN(C(=O)CCC(=O)OCc1cc(C(C)=O)ccc1OC)c1c(N)n(CCCC)c(=O)[nH]c1=O	12927157	KPBNUXPUDDTIHT-UHFFFAOYSA-N	530.622	3.177	0	40	KGAB	
CC(=O)N[C@H](Cc1cccc(C)c1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	13565552	RINHTBUGROSABL-OAQYLSRUSA-N	511.566	3.031	0	40	KGAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1Cl	20237488	MLSTVDLGDOADQU-UHFFFAOYSA-N	500.042	3.228	0	40	KGAB	
O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@]1([C@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc3N[C@H]21	27215486	ZEANERNKMXBETI-BJHDJDSNSA-N	664.766	3.050	0	40	KGAB	biogenic,in-vitro
COc1cccc(-c2nn3c(=O)cc(CN4CCN(C(=O)CSc5ccccc5)CC4)nc3s2)c1	35536047	YQQGSPRGZKCOGV-UHFFFAOYSA-N	507.641	3.263	0	40	KGAB	
CN1C(=O)N(C)[C@]2(c3ccccc3)N=c3s/c(=C\c4cc5c(cc4Br)OCO5)c(=O)n3N[C@]12c1ccccc1	98002773	LQIIWGUYJZZPTB-YMEVFQODSA-N	604.486	3.110	0	40	KGAB	
O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCC1)c1ccccc1C(F)(F)F)Nc1ccc2c(c1)OCO2	100293939	XCSMYVIMRVERJD-LHEWISCISA-N	553.559	3.213	0	40	KGAB	
COc1cc2c(=O)n(Cc3ccc(C(=O)N4CCOCC4)cc3)c(=O)n(Cc3cc(C)ccc3C)c2cc1OC	102524317	BAYBJKBNLFFDLK-UHFFFAOYSA-N	543.620	3.366	0	40	KGAB	
Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	103012310	QMMLZHYNWGIMTI-UHFFFAOYSA-N	560.076	3.003	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1	103035847	NSPZPPYCIWIANY-VWLOTQADSA-N	563.661	3.340	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)c1	215942988	XGRCFJYGDTXVFP-UHFFFAOYSA-N	531.612	3.432	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	222819041	RVUQOVNREOWTFN-DEOSSOPVSA-N	519.664	3.192	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223882653	VEPIYXXNCKPWDP-LJQANCHMSA-N	507.628	3.324	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225389174	WYMOLOZGBXRVIB-AWEZNQCLSA-N	516.845	3.032	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCc4cc(Br)ccc43)C2)cc1OC	260752394	YIBHRZIKCYULPX-INIZCTEOSA-N	509.422	3.456	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260933997	XLYOWHNZUUXQJA-GOSISDBHSA-N	522.067	3.498	0	40	KGAB	
COC(=O)c1c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)sc2c1CCN(C)C2	408612122	UGKUSJYMQCUXFC-UHFFFAOYSA-N	559.666	3.374	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1	408990442	VXXWGLYVPVABFA-WVWKGNOCSA-N	526.636	3.243	0	40	KGAB	
Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Br)C3=O)ccc21	409351584	UZKRRCXMNNTUEB-LICLKQGHSA-N	501.362	3.315	0	40	KGAB	
CC(=O)NCc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(CNC(C)=O)cc2)cc1	575420244	BDESPEPKZXTVNR-ZPGRZCPFSA-N	752.937	3.206	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(COC)cc2)CC(=O)N[C@@H](CC(C)C)C1=O	643584680	HMWQKOZGDZKNPS-SVBPBHIXSA-N	580.726	3.190	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccccc2)CC(=O)N[C@@H](CC(C)C)C1=O	643913288	PGVCXZOEAGHGPZ-DQEYMECFSA-N	536.673	3.044	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccncc3)n2)o1	904059	RPCRZNCBHNIKSF-YIXXDRMTSA-N	552.595	3.254	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccc(Cl)c(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1OC	2959288	HBJCMRRJSNHUOJ-XLIONFOSSA-N	510.037	3.010	0	40	KGAB	
CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@H]1OC(=O)CC(C)C	4211980	UIFFUZWRFRDZJC-LOKDNMFMSA-N	548.633	3.480	0	40	KGAB	biogenic,in-vivo
CC(C)[C@@H]1NC(=O)C2=CN(Cc3ccccc3)C=C[C@H]2NC(=O)[C@@H](C(C)C)NC(=O)C2=CN(Cc3ccccc3)C=C[C@@H]2NC1=O	5759315	ODMJLQYBBMHSFP-HRDPQUPSSA-N	622.770	3.078	0	40	KGAB	
COCCNC(=O)[C@@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1C	6195262	SYBZSUFLWCUKDN-HSZRJFAPSA-N	532.626	3.140	0	40	KGAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(C)o4)cs3)cc2)CC1	9404835	KSKKRYAXODIQGR-UHFFFAOYSA-N	504.590	3.427	0	40	KGAB	
CCn1cc2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)n(Cc3ccc(OC)cc3)c(=O)c2n1	9940077	DTOODOZBEPOENT-UHFFFAOYSA-N	509.588	3.418	0	40	KGAB	
Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)o1	12472978	MMFDQVWCJBBMPJ-QFIPXVFZSA-N	503.584	3.426	0	40	KGAB	
COc1ccc(OC)c(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1	32640351	GCXDPXYJGYIIRN-IEBWSBKVSA-N	510.037	3.379	0	40	KGAB	
CCOc1c(OC)cccc1[C@H]1CN2C(=O)CN(CCCN3CCOCC3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21	70692387	IJPQUAHZIRAAQB-IPBJYNAHSA-N	546.668	3.329	0	40	KGAB	biogenic
COc1cc([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)ccc1O	100872359	JASCCSNAPRXDQW-MLCOFLSXSA-N	544.651	3.123	0	40	KGAB	
O=C(CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1)N[C@H]1CCS(=O)(=O)C1	102867380	HWCMBOXXZDZAFI-INIZCTEOSA-N	521.462	3.151	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222817098	BILRGOUIQQYJHT-QHCPKHFHSA-N	503.665	3.410	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222954488	HKCJJWYECJYZJX-OAHLLOKOSA-N	503.518	3.164	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223175515	VEYCRXWQIGJBDY-IBGZPJMESA-N	504.411	3.452	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223660266	OSUWXHFKBRLMMX-QHCPKHFHSA-N	536.670	3.169	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224018957	ZZOGBNXDKBOVCI-XMMPIXPASA-N	536.670	3.171	0	40	KGAB	
COc1ccc(N(CCCC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1Cl	224560911	CMQRTRLIFPZTOU-UHFFFAOYSA-N	510.056	3.043	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225164572	RKFUUWROSGZTLN-GOSISDBHSA-N	533.622	3.187	0	40	KGAB	
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(N(C)C)cc3)c3sc(=O)[nH]c3S[C@H]12	245228731	DOHQHOWTYQATKV-GKKGLQGYSA-N	527.668	3.085	0	40	KGAB	
CCOc1ccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NCCCOC)cc1	408581413	TVIITEWZXUPBKJ-UHFFFAOYSA-N	517.380	3.278	0	40	KGAB	
COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)Nc5ccc(Br)cc54)c(=O)n32)c1	409125637	AFOYUMGLTLYQNV-MOBKVPTQSA-N	598.475	3.289	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4\C(=O)N(CC)c5ccccc54)c(=O)n32)cc1	409149422	FZGQRZFJGLMQPE-MYXKAAJQSA-N	531.634	3.322	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1ccc(SC)cc1	1466795	XHHDIVPMSCJDPV-MOBKVPTQSA-N	519.648	3.257	0	40	KGAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1	6074585	JZSRWXNNYITSAY-ISKFKSNPSA-N	524.597	3.151	0	40	KGAB	
Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=S)NCCCN2CCOCC2)c1	6442688	AXTNHDHTPKLQDC-UHFFFAOYSA-N	536.698	3.249	0	40	KGAB	
COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	24334552	UAXPKLDVKSTDEQ-XMMPIXPASA-N	508.571	3.395	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	33397215	QPYDUWSOCROVNY-GLSAMTQTSA-N	520.607	3.385	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c(C)c1	41077587	UJDSWNNNAXRQMQ-UHFFFAOYSA-N	509.657	3.250	0	40	KGAB	
COC(=O)Cc1c(C)c2ccc(OCC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C(=O)OC)c(C)c2oc1=O	70680466	GVIDCCZGUZAJAP-QHCPKHFHSA-N	532.549	3.112	0	40	KGAB	biogenic
Cc1c2c(=O)n(-c3nc4ccccc4s3)n(CC(=O)Nc3ccc(Cl)cc3)c2cc(=O)n1CCN1CCOCC1	97948530	ALMAVVKZMYJYCW-UHFFFAOYSA-N	579.082	3.496	0	40	KGAB	
Cc1cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2sccc2C)ccc1-n1cnnn1	100336001	VJYKNGVELPEFFQ-QFQXNSOFSA-N	571.667	3.155	0	40	KGAB	
COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2cc3cccc(OC)c3oc2=O)n1	100365915	GWHKSNNBMVSMCW-UHFFFAOYSA-N	526.509	3.355	0	40	KGAB	
Cc1cccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1	102101546	IHBIXVZOLHNKGK-NDEPHWFRSA-N	539.680	3.058	0	40	KGAB	
O=c1cc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2sc(-c3ccccc3Cl)nn12	102350061	HCKGMCYSORPOSW-UHFFFAOYSA-N	520.011	3.117	0	40	KGAB	
COC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)n1	102802800	YSMURNYXWWZUSX-UHFFFAOYSA-N	532.988	3.359	0	40	KGAB	
COC(=O)[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](C)O	222404663	YFDCTGFDDUMDKJ-YXTIXXKGSA-N	681.787	3.224	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1	222725513	DWHHEFAUEHWMIT-UHFFFAOYSA-N	582.498	3.032	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	222786891	KVOQPRIVUCTCAU-FQEVSTJZSA-N	525.627	3.062	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223486652	UCPVVIWWKACMFI-SFHVURJKSA-N	540.082	3.457	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2cc(C)cc(C)c2)cc1	224205457	VCESZVMKVXHVCR-UHFFFAOYSA-N	559.710	3.253	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	224531870	BBYLVORATQZYIM-QFIPXVFZSA-N	510.056	3.367	0	40	KGAB	
CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CC(=O)Nc5ccc(Cl)cc5)C(=O)[C@H]43)[C@H]21	245227363	DKFGAYHDYXEGOX-RUMMTXRXSA-N	504.033	3.348	0	40	KGAB	
CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@]2(CO)[C@@H](O)[C@H]1O	248340924	VKJLHZZPVLQJKG-SXNHXVBPSA-N	506.724	3.026	0	40	KGAB	endogenous,in-man
CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)Cn3nc(C(F)(F)F)nc3N)C2)n1	257270405	MUBZVKWIZUZRHF-CQSZACIVSA-N	508.936	3.462	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	260898644	DOAAWLSXFXZTHL-PMACEKPBSA-N	501.649	3.296	0	40	KGAB	
CCCC[C@H](C(=O)OCC(=O)Nc1cc(C)on1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	408677413	AOSMJSANIXBQBO-NXMXILGSSA-N	527.577	3.916	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OCC	408737651	FTLCDPFQSUZQFM-FCKOQQNDSA-N	538.622	3.223	0	40	KGAB	
O=C(COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Cl)Nc1ccc(F)cc1	409125686	DTJQFNPSIZQQNF-UDWIEESQSA-N	533.965	3.392	0	40	KGAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NC[C@@H]4CCCO4)c4ccccc34)N(CC(=O)OC)C2=S)cc1	409129995	MXJBRKVLJHGONQ-VNAAUWNKSA-N	576.675	3.483	0	40	KGAB	
O=C(CN1C(=O)S/C(=C\c2ccc(I)o2)C1=O)Nc1ccc(N2CCOCC2)cc1	409145863	PARQQNINQVMSKR-WJDWOHSUSA-N	539.351	3.396	0	40	KGAB	
CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN2C(=O)[C@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)OC(C)(C)O1	524730337	FWOFPDVSMXKYOC-LQQVVCLMSA-N	502.608	3.245	0	40	KGAB	biogenic
COCC(=O)N1CCN(Cc2cccc(OCCCn3cc(C)cn3)c2)C[C@](O)(COc2cc(F)cc(F)c2)C1	585274998	SWFVUIAVIJYPFP-GDLZYMKVSA-N	558.626	3.040	0	40	KGAB	
CN1CCN(CCOc2ccccc2CN2CC(=O)NCCCCCOc3ccc(CCC(=O)O)cc3C2)CC1	643573229	WHPUFWWXVPBBEE-UHFFFAOYSA-N	552.716	3.011	0	40	KGAB	
COCCNC(=O)[C@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1C	6442801	ADWNAOGYYSHPNR-QHCPKHFHSA-N	532.626	3.140	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OCC)c(C)c2)CC1	10301687	GMYAMLWZJOUNSV-UHFFFAOYSA-N	502.633	3.386	0	40	KGAB	
CSCC[C@H](NC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1)C(=O)N1CC[C@@]2(O)CCCC[C@H]2C1	11867022	ZYUIOQKHOLFHGB-JNMBUGSCSA-N	516.660	3.180	0	40	KGAB	
COc1ccc(S(=O)(=O)NCC(=O)NC[C@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)cc1	13132249	GWQBBBNNNOBHFI-XMMPIXPASA-N	506.628	3.469	0	40	KGAB	
CC[C@H](C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC)N(c1ccc(C)c(C)c1)S(C)(=O)=O	19933904	SDIIVDMYQUPLBG-JOCHJYFZSA-N	523.677	3.280	0	40	KGAB	
COc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)ccc1O	38145930	RFZDQBLNWIVHTI-LGGPFLRQSA-N	575.622	3.232	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1cc(OC)ccc1OC	100745925	OPOQCRIBASWRHU-NPNCKBELSA-N	542.997	3.198	0	40	KGAB	
CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCCc3ccccc3)C(=O)N12)C(=O)NCCCOC	102740321	OXNZILJLZAQGJG-BJKOFHAPSA-N	549.697	3.449	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	222542284	PZAKCDYOPXBTBF-HYBUGGRVSA-N	503.665	3.346	0	40	KGAB	
COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](C)C(=O)NCc2ccc(Cl)cc2)cc1	222933152	QFCFRECUYKXLGH-JOCHJYFZSA-N	616.136	3.482	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223113185	VWMHMPHVDRNECO-VWLOTQADSA-N	551.665	3.000	0	40	KGAB	
CCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223117296	NCEJCRMCBYIZHB-QHCPKHFHSA-N	508.084	3.478	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	225123670	PRTVKJUDEQSSMY-QFIPXVFZSA-N	517.648	3.213	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225609909	MIEAIUSNFQSGHT-VWLOTQADSA-N	543.089	3.339	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)CC2)cc1	226074886	NRCZFWHPAGDUSI-HHHXNRCGSA-N	549.649	3.207	0	40	KGAB	
COc1c(CN2CCO[C@@](COc3cc(C)c(Cl)c(C)c3)(CC(=O)N3CCC(O)CC3)C2)c(C)nn1C	257255713	KIOLERTVQZUEKB-MHZLTWQESA-N	535.085	3.031	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCCO2	260896406	MZTGBQCRBSIAAL-LJQANCHMSA-N	552.093	3.457	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261022939	WGWRINMOEIEREA-MSOLQXFVSA-N	540.082	3.455	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)ccc3O)c(=O)n2[C@@H]1c1ccccc1	408718801	KNTFIOVFIDTEGT-JKALPCAWSA-N	546.386	3.109	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1OC	409017366	NNNOAURTCQMWAJ-GAISBVLPSA-N	587.448	3.033	0	40	KGAB	
CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CNC(=O)c3ccccc3)CCO2)C1=O	643555713	AUMHFXILBCHGLR-PMERELPUSA-N	521.658	3.448	0	40	KGAB	
COc1c2c(cc3c1[C@H](c1c(O)n(-c4ccc(Br)cc4)c(S)nc1=O)N(C)CC3)OCO2	1322722	FSHLQKDWELAEDK-QGZVFWFLSA-N	518.389	3.304	0	40	KGAB	biogenic
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)o4)c(=O)n32)ccc1OC(C)=O	2671836	PHLGGYVVOJXZKD-SEXPAEGTSA-N	524.595	3.270	0	40	KGAB	
CC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccc6c(c5)OCO6)n4)CO[C@H]23)c1	5433639	DKOJXKYCTNYRME-GDKQOWJMSA-N	504.499	3.270	0	40	KGAB	biogenic,in-vitro
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccncc2)cc1	6089847	XNTQPTBRNWRREF-OAQYLSRUSA-N	510.620	3.168	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	13495098	DBPRZLDOCSALEU-NRFANRHFSA-N	522.537	3.099	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)ccc2Cl)C[C@@H](C)O1	16043605	RVKPSTBESXCSSF-QLFBSQMISA-N	524.979	3.051	0	40	KGAB	
Cn1nc(C(F)(F)F)c(Br)c1C(=O)Nc1nc2ccccc2n1CCN1CCOCC1	22823838	LDQKXUZMFIPGSA-UHFFFAOYSA-N	501.307	3.136	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	22835475	NVNAIJREYDDYOT-BLJGQIRFSA-N	511.559	3.059	0	40	KGAB	
Cc1cc(NC(=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)no1	33939934	VLTALBNDTZYDIK-SJQPQTGYSA-N	512.994	3.231	0	40	KGAB	
COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccc(OC)c2OC)cc1	100337046	FBYJLZUFRVTTIG-RBISFHTESA-N	587.633	3.305	0	40	KGAB	
Cn1c(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCC(c2ccccc2)CC1	100798338	KBOBXMLETVQISR-URXFXBBRSA-N	500.643	3.252	0	40	KGAB	biogenic
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4c(OCC)cccc4s3)cc2)CC1	100931773	NAFPYNLEDFBSRF-UHFFFAOYSA-N	589.740	3.366	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	222884530	TYKNQYYDNCDSMS-JOCHJYFZSA-N	523.655	3.405	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@@H](Cc2ccccc2)C(=O)NCCCO)cc1	223251061	YWQQSQWAGAMXDQ-PMERELPUSA-N	593.746	3.207	0	40	KGAB	
CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223506071	AJBHXOSHYXMQNL-LJAQVGFWSA-N	581.691	3.001	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	223765103	HMSWJSFXBWPSAV-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224070397	HLVKHLGGOGFNEW-IBGZPJMESA-N	527.643	3.096	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224503548	XHGFDDHPTDPYON-NRFANRHFSA-N	531.675	3.194	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)s1	225726589	PSCHDOXANZLCHL-UHFFFAOYSA-N	539.488	3.291	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261035282	KAFDHBDZEUTVMA-SJORKVTESA-N	568.490	3.276	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(I)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037112	SEJRLBGXWOIOQX-XUJHGBKNSA-N	862.433	3.421	0	40	KGAB	
COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCc1ccc(C(=O)O)o1	409386700	WTRCFDUQZJJPER-ODLFYWEKSA-N	505.483	3.405	0	40	KGAB	
Cn1nccc1CCC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](Cc2ccccc2)NC(=O)C1	643559071	KMOVDLOTPBKLRG-QHCPKHFHSA-N	552.075	3.165	0	40	KGAB	
CC(C)CNC(=O)[C@@H]1CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)CCCCCCOc2ccccc2C(=O)N1	1615153179	BXEJFRBTYXBYAP-SVBPBHIXSA-N	564.727	3.428	0	40	KGAB	
CN1CCOc2ccccc2C(=O)NCCCCC2(CCN(C(=O)CCn3ccc(C(F)(F)F)n3)CC2)C1=O	2037884840	ZVBQPWZVMJOCGT-UHFFFAOYSA-N	549.594	3.352	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C	59929867	IKKACUKAQUSRQX-SANMLTNESA-N	565.692	3.356	0	40	KGAB	
CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](O)[C@@H]1OC(=O)c1ccccc1	70665844	FAZUIGXOWOIOEH-HOZMCVABSA-N	506.507	3.027	0	40	KGAB	biogenic
NS(=O)(=O)c1ccc(CCNc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)cc1	102922179	AKPQREFELHOSDT-UHFFFAOYSA-N	543.030	3.066	0	40	KGAB	
C[C@@H]1CCc2c(sc(NC(=O)CSC(=S)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2C(N)=O)C1	113481782	XJDWQKXZHUNREK-ILXRZTDVSA-N	516.714	3.209	0	40	KGAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	216348251	ACCJKAKCAINIOA-HNNXBMFYSA-N	509.009	3.329	0	40	KGAB	
COCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222811850	JOCQAHUHSUIEBX-LJQANCHMSA-N	536.094	3.283	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1	222856239	OMCWFOKCKSJKLU-NRFANRHFSA-N	529.684	3.062	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223161924	JVCBZINWIKGTMR-GOSISDBHSA-N	540.082	3.457	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223885367	AZNGTUHYGAXVOG-SFHVURJKSA-N	517.623	3.270	0	40	KGAB	
CN(C)S(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1)c1ccccc1F	224565020	VFUPBCQOZICTKO-UHFFFAOYSA-N	540.661	3.401	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	224570434	YFDMILWNRHGPBL-JOCHJYFZSA-N	510.056	3.367	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	224789839	FPTYXALCXGOXKG-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1	224987229	ZUSCCHSAGJDAPU-NRFANRHFSA-N	515.676	3.370	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225143913	ZIVNVPYIIFQIFP-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225672498	INWHFSZFHBSATB-SFHVURJKSA-N	510.056	3.365	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260900803	DVAKWYVQLZXVGR-UNMCSNQZSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260939457	NZUTVCZZAIQEQA-GOSISDBHSA-N	540.082	3.313	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)N(C)C)c1	260967266	LYPIWUHTNLDCNP-OAQYLSRUSA-N	502.681	3.248	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	260983084	OKZITLJYOHPJKV-RTWAWAEBSA-N	503.665	3.492	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cccc(OCC(=O)O)c3)c2=O)=N1	408867002	ITRHXZJMXRMQGZ-ARLGEPFESA-N	566.632	3.059	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032917	KIVOETOXVUQTSD-GOWBIRFASA-N	678.501	3.059	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409115052	JUOSUZSJFOELCP-STEKTNRRSA-N	593.702	3.063	0	40	KGAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(F)cc2)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CC(=O)N1	643572158	QRLAJYUVMXAQAA-MHDHXZMLSA-N	703.812	3.009	0	40	KGAB	
COc1ccc(CCCNC(=O)[C@@H]2CCC(=O)NC3(CCCC3)C(=O)N[C@@H](C(C)C)COc3ccccc3C(=O)N2)cc1OC	643579362	URQBENNTJMAAOZ-IZZNHLLZSA-N	622.763	3.294	0	40	KGAB	
CO[C@@H](C)C(=O)O[C@@H](C)C(=O)Oc1cc(OC(=O)[C@@H](C)OC(=O)[C@H](C)OC)c2c(=O)c(-c3ccc(OC(=O)[C@@H](C)OC(=O)[C@@H](C)OC)cc3)coc2c1	2061000319	AJWUNYOZATZYPE-FACDWMFESA-N	744.699	3.076	0	40	KGAB	
CCOc1cccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2ccc(S(N)(=O)=O)cc2)c1	6631316	XUXUIDOPWVPHLB-DEOSSOPVSA-N	552.678	3.306	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6631630	SZMXEHHQURIKGA-FQEVSTJZSA-N	512.586	3.219	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3cccc(C(F)(F)F)c3)n2)cc1	7060423	KOIIIDYORHPCIQ-UHFFFAOYSA-N	502.497	3.460	0	40	KGAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)n2CCc2ccccc2)cc1	9390786	KPIPYPMQOIBDQX-UHFFFAOYSA-N	523.644	3.350	0	40	KGAB	
O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1	9529975	WSACBQXXMSBODK-ZEQRLZLVSA-N	512.701	3.051	0	40	KGAB	
C[C@@H](Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)C(=O)N1c2ccccc2C[C@H]1C	12634611	IANHDJFMDOBHQE-NHCUHLMSSA-N	512.676	3.476	0	40	KGAB	
O=C(COC(=O)/C=C/c1ccccc1Cl)NCCNC(=O)COC(=O)/C=C/c1ccccc1Cl	12933862	NHNVCTAUBWFLPZ-WGDLNXRISA-N	505.354	3.039	0	40	KGAB	
COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1	13557523	AJRZMPNTSWDWIK-APSVEGKFSA-N	510.525	3.483	0	40	KGAB	
COc1cccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)c1	14186011	JSZUOYGULZEMPE-UHFFFAOYSA-N	506.584	3.327	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	20044714	QCNXDKZUGAMTDW-UHFFFAOYSA-N	511.666	3.184	0	40	KGAB	
O=C1COc2ccc(C(=O)COC(=O)c3ccc(Cl)c(S(=O)(=O)NCc4ccccc4)c3)cc2N1	25390214	PCOGSVKWCPXPDG-UHFFFAOYSA-N	514.943	3.189	0	40	KGAB	
CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1C(=O)N1CCCC1	26115419	BEPNOKWRCUMNTH-QGZVFWFLSA-N	503.646	3.354	0	40	KGAB	
O=C(CCn1cnc2ccccc21)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1	40476209	OUZVTNJPHGDJTD-UHFFFAOYSA-N	511.648	3.466	0	40	KGAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	59853153	SVBFNBBDADBMRM-LJQANCHMSA-N	524.024	3.114	0	40	KGAB	
CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)OCC(=O)c1ccccc1	70665594	FLGUSIZTJGBZSZ-VFPRQVECSA-N	624.735	3.035	0	40	KGAB	
CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2cc(I)c(O)c(OC)c2)N3)C1	102079864	OODDTBIAASCDEV-MRXNPFEDSA-N	529.356	3.436	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccc(C)cc4)sc3n2)CC1	102350014	OWEQKJHWNVYDDN-UHFFFAOYSA-N	546.074	3.295	0	40	KGAB	
CC1(C)[C@@H]2CC=C(COC[C@H](O)CN3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)[C@@H]1C2	103003315	HZFSWAOXKKNJDB-UZKOGDIHSA-N	502.599	3.382	0	40	KGAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1	103535490	FPVBIUUXEHHGPU-QUMGSSFMSA-N	509.518	3.228	0	40	KGAB	
Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc5c(c4)OCO5)cc3)C2=O)c1	113513530	OIKDEDVILHBDFD-HSZRJFAPSA-N	504.520	3.461	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222821933	XHYDRMPNVKKJMC-QHCPKHFHSA-N	503.665	3.410	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222830971	JYLCMJQECYCQJO-JOCHJYFZSA-N	511.591	3.071	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222858764	MSRDNXVQNLCUOA-HHHXNRCGSA-N	537.682	3.464	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223195251	JNUBQZKHFBZFFW-QHCPKHFHSA-N	503.665	3.492	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223254939	UXKBKYCLOLSPFT-IBGZPJMESA-N	507.628	3.324	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223378903	LXCRQPIRQNWHCT-VWLOTQADSA-N	569.680	3.461	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223422996	YCHDABUIUJEIBX-VWLOTQADSA-N	569.680	3.461	0	40	KGAB	
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)c(C)n1-n1cnnc1	223924647	AGNMGBPSMYHJJU-LOSJGSFVSA-N	500.632	3.417	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223966620	GBYIMAVMMQXSSV-GOSISDBHSA-N	524.481	3.322	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224199247	ZLCKAAUEOUDXHZ-HXUWFJFHSA-N	524.481	3.467	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224246319	NSDSRAJJNBUHPX-OAQYLSRUSA-N	571.481	3.309	0	40	KGAB	
Cc1cc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1NS(=O)(=O)c1ccccc1	224306242	NHZHGNRMYAAACZ-UHFFFAOYSA-N	543.667	3.389	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224736451	OPRCURFSLDCVGD-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225086641	VMTYABOMZWUIHC-OAQYLSRUSA-N	571.481	3.391	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225264759	FBAWSQYODRMQTB-LSDHHAIUSA-N	526.442	3.470	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225480654	AGLSJOLEEYHKTO-AWEZNQCLSA-N	546.871	3.040	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225505300	CFMZAONVGVHNNZ-DEOSSOPVSA-N	514.047	3.492	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225532058	GEJDUWGEVWEJEM-SANMLTNESA-N	553.681	3.164	0	40	KGAB	
Cc1nc(C(=O)N2CCC[C@H]3NC(=O)COc4ccccc4C(=O)N[C@@H]4CCOC[C@@H]4C/C=C/C[C@@H]32)cs1	257229004	FWFCTJIMDYUVNS-BWATZENYSA-N	538.670	3.105	0	40	KGAB	
Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CC(=O)O)Cc1ccc(F)cc1Cl	257245084	IOAROLKKIBWSKI-UHFFFAOYSA-N	521.977	3.362	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260738317	AEZPBCONJSXPCL-LJQANCHMSA-N	519.664	3.192	0	40	KGAB	
COc1cccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2cc(C)ccc2OC)c1	408710962	BMCGXSPLOLOSER-UHFFFAOYSA-N	567.664	3.281	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1	408839578	AQYPKBZPAUTSQE-WNOSOOIWSA-N	531.615	3.399	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1cccc(Br)c1	408987329	WMEBTMFRVZKCMF-WNBZBHRJSA-N	587.448	3.033	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)ccc1OCC(=O)O	409335622	XVWOQPHABYGGLG-RQZCQDPDSA-N	568.345	3.438	0	40	KGAB	
Cc1ccc(C(=O)N2CCC3(CCCCn4cc(nn4)COCCNC3=O)CC2)cc1N1CCCCC1	643564017	VWUKOKSRAFTAEZ-UHFFFAOYSA-N	508.667	3.316	0	40	KGAB	
Cc1c(NC(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c(=O)n(-c2ccccc2)n1C	3229144	UXNWCCOGVKFCFW-HXUWFJFHSA-N	560.632	3.420	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)/C=C/c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1Cl	3379506	GRTYMEJIYFUBBE-YVARQFDVSA-N	502.376	3.062	0	40	KGAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)NCc1ccco1	13007234	SXITWTVMLNNMIR-UHFFFAOYSA-N	508.902	3.212	0	40	KGAB	
COc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccs5)sc4n3)CC2)c(OC)c1	41077434	KJBMPHGGQCKMRR-UHFFFAOYSA-N	512.617	3.246	0	40	KGAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)S(C)(=O)=O)cc1	59886110	JTPMYJONQBIFCL-KRWDZBQOSA-N	563.654	3.306	0	40	KGAB	
COc1ccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)Cc2nnnn2Cc2ccco2)cc1OC	100373528	HTQQFPXGUIYQDJ-UHFFFAOYSA-N	544.568	3.147	0	40	KGAB	
COc1ccc(CCNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	100377514	VJUHGDLTTLOGLK-UHFFFAOYSA-N	542.654	3.313	0	40	KGAB	
O=C(CCCCCC(=O)NC[C@H](c1cccs1)N1CCOCC1)NC[C@H](c1cccs1)N1CCOCC1	102921766	YFWHMLZLACRKEO-DHIUTWEWSA-N	548.775	3.439	0	40	KGAB	
O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)OCC(COC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1)(COC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1)COC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1	201758366	CKQOJQYBPHIZIG-UHFFFAOYSA-N	964.711	3.206	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)cc2)c1	216016322	IOCZVGUYUDBXHT-HSZRJFAPSA-N	582.056	3.324	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223435636	RPJRMNKHMIGTKE-QFIPXVFZSA-N	524.634	3.300	0	40	KGAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223465656	MHYOBFGIXUBXPA-VWLOTQADSA-N	553.681	3.495	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223508703	IKMLRQLBLRDDKQ-NRFANRHFSA-N	503.665	3.430	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223819263	YRPKTQQPLLASLA-SFHVURJKSA-N	550.077	3.353	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223980502	NSLUOGBPNNLVOV-QHCPKHFHSA-N	536.670	3.171	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1	225523993	MJEFFADMGXMMDP-HXUWFJFHSA-N	535.688	3.218	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225542002	WCROBHDGCFICJO-SANMLTNESA-N	507.656	3.310	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCN(c1ccccc1C)S(C)(=O)=O	225808924	IABXDJIYZMATFT-UHFFFAOYSA-N	523.677	3.363	0	40	KGAB	
CCn1nc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)cc1C	257279903	OIQDQXXBNSDZLH-AVRDEDQJSA-N	519.440	3.133	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260784778	JPGGYBRISPWPCS-OAQYLSRUSA-N	543.686	3.398	0	40	KGAB	
COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3cccc(C)c3)c(I)c2)C1=O	408549154	PZDLMVOUURICGY-LICLKQGHSA-N	506.296	3.244	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)C2)cc1C	408581945	BCPYWIMNXABPQT-QGZVFWFLSA-N	518.588	3.006	0	40	KGAB	
Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2)cc1	408694581	KDAJPABEUIQTRA-UHFFFAOYSA-N	534.685	3.433	0	40	KGAB	
CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2nnc(CC)s2)N[C@@H]1c1ccc(OC)cc1OC	408991352	QGDANNBBDSUEME-LJQANCHMSA-N	505.622	3.327	0	40	KGAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC(=O)OC)c(Br)c3)c2=O)=N1	409034365	HKACVFXLXDZMHD-BXDIUNCMSA-N	571.449	3.113	0	40	KGAB	
CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)ccc1OC	409197564	IRYSCQVEAKHNNX-NDENLUEZSA-N	500.529	3.321	0	40	KGAB	
O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)N=c1cc[nH]cc1)c1ccc(Cl)cc1	409375987	RSNLQNMDYNTAJK-OALUTQOASA-N	503.294	3.285	0	40	KGAB	
O=C1COc2ccccc2C(=O)N[C@@H]2CCOC[C@@H]2CC=CC[C@H]2[C@@H](CCCN2C(=O)Cc2ccccc2F)N1	2037843721	FYPWXCJGBPGYGM-FDBFMKMFSA-N	549.643	3.408	0	40	KGAB	
CCCC12CN(S(=O)(=O)c3ccc(C)cc3)CC(C)(CN(S(=O)(=O)c3ccc(C)cc3)C1)C2=O	1421094	MCJWWHPFVHYDNR-UHFFFAOYSA-N	504.674	3.374	0	40	KGAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)ncn1	2347988	JVQBXBLYEMYDIT-UHFFFAOYSA-N	522.406	3.175	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2nc3ccccc3s2)CC1	6405691	UWRJNSKOHUIZLD-XMMPIXPASA-N	530.658	3.299	0	40	KGAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccc(Br)c3)c2=O)=C(C(=O)OC)[C@H]1c1cccc(Br)c1	8448525	QDLRWCFGCWRDPZ-PNDHZVEESA-N	620.319	3.075	0	40	KGAB	
CCn1cc(C(=O)N[C@H](C(=O)NCCc2c[nH]c3ccccc23)C(C)C)c(=O)c2cc3c(cc21)OCO3	8877898	MJPSZPAYNTUNOY-VWLOTQADSA-N	502.571	3.345	0	40	KGAB	biogenic
Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1S(=O)(=O)N1CCCCCC1	15315978	XEZJCEQYQNHCGV-LJQANCHMSA-N	513.616	3.323	0	40	KGAB	
CCCc1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc(N4CCOCC4)c4ccccc4n3)CC2)cc1	22053368	ZPKCWEAJYLTKCG-OAQYLSRUSA-N	509.676	3.486	0	40	KGAB	
CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)cc1	30871707	ORUJTZYUILAVFY-KRWDZBQOSA-N	518.617	3.074	0	40	KGAB	
COc1ccc([C@H](CNC(=O)[C@@H](CCSC)NC(=O)c2ccccc2Cl)N2CCOCC2)cc1	32969165	LOFVRFUJKRVMRM-PKTZIBPZSA-N	506.068	3.390	0	40	KGAB	
CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)CSCC(=O)Nc2cccc(C)c2)c(=O)[nH]c1=O	38140807	IMOPJBFKNPXFLT-UHFFFAOYSA-N	539.658	3.141	0	40	KGAB	
C[C@@H]1O[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)C[C@@H](O)[C@@H]1O	94303270	WDJUZGPOPHTGOT-VTRJRKIJSA-N	764.950	3.247	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2ccccc2OC)cc1	97985103	DFALZFXWBIKDEV-UHFFFAOYSA-N	694.792	3.134	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)cc1OC	100277357	VIPDNRYOSSRINE-QABMSTFYSA-N	632.649	3.290	0	40	KGAB	
CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@H]2[C@H]2[C@H]3[C@H](O)[C@@]4(C)O[C@@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6[C@@]4([C@@H]12)[C@@H]35	100767928	OVZIMEDUADJHPN-ROWINHJOSA-N	512.643	3.014	0	40	KGAB	
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(Br)cc5)[C@H]34)[C@@H]2C1=O	101175138	DOIPUUDPLMDXBJ-RFTPTDSOSA-N	535.441	3.145	0	40	KGAB	
CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4cc(C(F)(F)F)ccc4N4CCN(CCO)C[C@@H]43)C2=O)cc1	101391623	BTODOKUVNWTBCC-BVAGGSTKSA-N	530.547	3.330	0	40	KGAB	
COc1ccc(S(=O)(=O)NCCC(=O)NCc2ccccc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1	102415837	YQQZMYFJEGBLKJ-UHFFFAOYSA-N	552.074	3.159	0	40	KGAB	
COc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)Nc2ccc(F)cc2)c(OC)c1	102443307	IFLMYUIOCKCGMT-UHFFFAOYSA-N	628.708	3.335	0	40	KGAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)Oc2ccccc21	215899383	SOOOYANAGAQNBK-NRFANRHFSA-N	522.004	3.307	0	40	KGAB	
COc1ccc(-c2noc(CN(C)C(=O)CCc3cc(S(=O)(=O)N4CCCC4)ccc3OC)n2)cc1	222590968	ZEEDVKVETFOIFG-UHFFFAOYSA-N	514.604	3.130	0	40	KGAB	
CCOCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222952868	NGKQISHJYFISSI-HSZRJFAPSA-N	559.729	3.372	0	40	KGAB	
COC(=O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1	223208563	XTDRMFDFYQPLCQ-LOSJGSFVSA-N	505.644	3.354	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	223392355	CYPZJWPFNILKKN-SANMLTNESA-N	539.654	3.453	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223958870	KJISMDRZIRBKDC-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O	224003332	SFWITEJBHDBLRY-FQEVSTJZSA-N	519.664	3.194	0	40	KGAB	
CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n21	409010585	CIDXBBCVALMTLP-ASSGYOTOSA-N	582.675	3.239	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4cccc(C(=O)O)c4)c(OC)c3)C2=O)o1	409399843	NPHRJLKGIXJKTO-ODLFYWEKSA-N	506.467	3.445	0	40	KGAB	
Cc1ccnn1CCC(=O)N(C)CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C	643559635	VOQZEVVTXJTTOD-DEOSSOPVSA-N	511.667	3.372	0	40	KGAB	
O=C(NCCN1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1)[C@H]1CCN(S(=O)(=O)c2ccc(F)cc2)C1	643561521	QFIXJHISZIIIJW-SANMLTNESA-N	614.784	3.346	0	40	KGAB	
COc1cccc(OCC(=O)N2CCCCC3(CCN(Cc4ccccc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)c1	643578823	IBAHYFQXWPFFLD-WUFINQPMSA-N	554.684	3.024	0	40	KGAB	
Cc1ccc(NC(=O)CN2CCC[C@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)c(C)c1	2037879852	UHUNEWFFLUGASY-GDLZYMKVSA-N	504.631	3.209	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccc3c(c2)OCO3)cc1	1333365	XEFUOCMWHPLNGU-UHFFFAOYSA-N	559.666	3.275	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc3ncccc3c2)c1N	6445480	QHMZHYKUJZGGCY-AUSIDOKSSA-N	548.600	3.195	0	40	KGAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)cc2)cc1	6822043	KACAJVMEFOSAJN-OFNKIYASSA-N	537.642	3.079	0	40	KGAB	
COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2S[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1	8417119	KQCLFDVDJZCTSY-NJJZJZCISA-N	646.696	3.317	0	40	KGAB	
COc1ccc(NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)cc1S(=O)(=O)N1CCOCC1	9062642	MBXNGQTWYNIMKV-UHFFFAOYSA-N	508.040	3.220	0	40	KGAB	
COc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccccc2)cc1OC	9892473	LPLZLMGRRODVPS-UHFFFAOYSA-N	513.591	3.387	0	40	KGAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)Nc1ccc(N2CCOCC2)cc1	15911850	LWWIPNSXVSSELU-UHFFFAOYSA-N	522.023	3.147	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1	16692915	IGCLRWGRNAZCGT-IGSWSUAKSA-N	508.596	3.301	0	40	KGAB	
Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)NCCCN2CCOCC2)cc1	20081399	OAPOITQCHZDOAE-UHFFFAOYSA-N	508.644	3.164	0	40	KGAB	
CCCCN1C(=O)[C@@H]2[C@@H](C1=O)N1[C@@H](c3ccccc3)[C@H]3C(=O)N(CCCC)C(=O)[C@@H]3N1[C@H]2c1ccccc1	36037784	FWSVQSXGDRRHKL-FBQZJRKBSA-N	514.626	3.323	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccccc5Cl)c4n3)CC2)cc1	38145134	BJUCFDWHLGLDKC-UHFFFAOYSA-N	542.021	3.155	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)Cc2ccccc2)cc1C	59838071	AOTWKBHXSRBRON-UHFFFAOYSA-N	559.710	3.151	0	40	KGAB	
CCc1ccc(N2C(=O)NC(=O)[C@](Cc3cc(OC)c(OC)c(OC)c3)(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1	70671981	HKPSSLPHRDLRJR-YIIHMFSRSA-N	614.699	3.368	0	40	KGAB	biogenic
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@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C	95546329	TYLVGQKNNUHXIP-NQCZIRGISA-N	811.881	3.165	0	40	KGAB	biogenic
O=C(CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1)N1CCN(CCO)CC1	97951412	AUGMPRRHLSWFQI-UHFFFAOYSA-N	526.713	3.398	0	40	KGAB	
O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1	102101783	DCJJABUIGZYZMX-HHHXNRCGSA-N	560.098	3.403	0	40	KGAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc(OC)cc1OC	102252500	YOBWFKNHHZGVED-VXKWHMMOSA-N	534.535	3.251	0	40	KGAB	
O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(S(=O)(=O)c2cccs2)CC1	103020923	XEOIGUMUUGFCNN-UHFFFAOYSA-N	532.109	3.113	0	40	KGAB	
COc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1S(=O)(=O)N1CCCc2ccccc21	103137356	QKDXWVPRZFZYHE-UHFFFAOYSA-N	569.661	3.281	0	40	KGAB	
COC(=O)COc1ccc(Br)cc1/C=C1\SC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O	105981309	HWFSQGOQYHFPKM-OCKHKDLRSA-N	563.382	3.447	0	40	KGAB	
O=C(OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)c1cccnc1SCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1	150509780	KLMCAAKVPMXDHK-DQEYMECFSA-N	669.888	3.027	0	40	KGAB	
CN(c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1)S(C)(=O)=O	216387263	LJAJBUYTWNIUKP-UHFFFAOYSA-N	544.493	3.025	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)c1	222727535	XTNCFPFKAFUORM-UHFFFAOYSA-N	568.471	3.484	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223440206	PVNUPEFQENHQOB-OAQYLSRUSA-N	524.634	3.300	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223823260	MQKSLFRYTVCBFX-KRWDZBQOSA-N	518.035	3.351	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223849366	AGFVDSNKYIEHKS-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224058896	RTGUTCJIXRVACO-XMMPIXPASA-N	502.681	3.066	0	40	KGAB	
CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)c1ccccc1	224294738	IWZVUHPJLRMRLP-UHFFFAOYSA-N	557.694	3.246	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224479047	GZXHEUNJMXENJZ-NRFANRHFSA-N	533.691	3.440	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224616844	DTIFBRMCIGLQAG-DEOSSOPVSA-N	545.702	3.379	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224717206	UUXNZEMHKSJCIJ-SFHVURJKSA-N	524.481	3.467	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224963052	AHXWWPYOYBEVEC-XMMPIXPASA-N	545.702	3.236	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225434708	NQOMACWYRUIBBK-NHCUHLMSSA-N	503.665	3.144	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1ccc(C)cc1	408836554	SKNKIYNYMUHOAC-YCVUBQNHSA-N	514.607	3.097	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409023075	CRIRJRDTANIDDB-BJJGPXNVSA-N	512.971	3.189	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	409342039	CWKYCIAPSCCQJJ-UHFFFAOYSA-N	536.031	3.414	0	40	KGAB	
Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)CCn3ncc4ccccc43)CCO2)ccc1Cl	585284118	HBGDHQUQOSHQRM-LJAQVGFWSA-N	554.091	3.229	0	40	KGAB	
COc1cc([C@H](CC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC	1547204170	KPYBSGQVOXCDGZ-ZWDKEWGLSA-N	689.780	3.402	0	40	KGAB	
CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@]1(C)CC[C@@]2(C)[C@@H]3C[C@H](O)[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@H]3C[C@@H](O)[C@H]21	2060999606	QLPKLNOLHUEWSE-ZIWAYBJJSA-N	638.883	3.296	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(O)cc3)n2)o1	903817	UFMYSKWOPLGHFD-RDGATRHJSA-N	516.558	3.017	0	40	KGAB	
COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)CN(c1cccc2cccnc12)S(=O)(=O)c1ccccc1	3240108	GXYSZFKYTORREX-UHFFFAOYSA-N	596.687	3.098	0	40	KGAB	
COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2cc1OC	6239436	NZHIMIGYJDMBGF-LJQANCHMSA-N	511.600	3.330	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	8424750	YCCDTYPNRKPNRK-LYRGBEMXSA-N	508.596	3.133	0	40	KGAB	
CC(=O)O[C@H](C(=O)Nc1ccccc1Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccccc1Cl	8429866	BLRLNZSXWVWNBW-KIHHCIJBSA-N	597.404	3.297	0	40	KGAB	
O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H](c1csnn1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2C1=O	8695969	IHDNUQOZZOXGAS-MUUNZHRXSA-N	596.669	3.380	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	8818856	NOYCDLBCWHANEB-YMSBRDKKSA-N	506.580	3.041	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1	9327355	IGZLFAABYQISDN-JGTYQCAFSA-N	506.580	3.041	0	40	KGAB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N3c4ccccc4NC(=O)C3(C)C)cc2)C1	12529315	WCPYQDCOWIIJDM-HDICACEKSA-N	513.616	3.274	0	40	KGAB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)C1	13147841	HUKHCSSTQLTGLU-RTBURBONSA-N	505.662	3.390	0	40	KGAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1	16021703	AJRZMPNTSWDWIK-ANARSLNQSA-N	510.525	3.483	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	59837398	BXLXTBKRBMPURQ-UHFFFAOYSA-N	555.722	3.329	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(C)ccc3OC)S(C)(=O)=O)cc2)cc1	59883179	NTKDXTLMJVTWMH-UHFFFAOYSA-N	533.628	3.218	0	40	KGAB	
CCCSc1nc(=O)c([C@@H](c2ccc(OC)c(O)c2)c2c(O)nc(SCCC)n(C)c2=O)c(O)n1C	70460515	VMKMMZIHASFJAY-INIZCTEOSA-N	534.660	3.184	0	40	KGAB	
COc1cc(NC(=O)[C@@H]2Oc3cc(C)oc(=O)c3[C@H]2c2cc(OC)c3c(c2)OCO3)cc(OC)c1OC	96336046	HKGAAQPRUYJJQV-HYBUGGRVSA-N	511.483	3.243	0	40	KGAB	
O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	97990839	CIXLAYNBLBVDII-UHFFFAOYSA-N	562.651	3.136	0	40	KGAB	
COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2C)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1	100341406	RLOHMAMYKOKNNA-YZNIXAGQSA-N	605.713	3.256	0	40	KGAB	
Cc1sc2nc([C@@H](C)OC(=O)c3ccccc3NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)[nH]c(=O)c2c1C	102975180	OWDDRWOVNLHKDZ-GFCCVEGCSA-N	539.595	3.490	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@H]1c1cccc(OC)c1	103904173	IWFLVNYGWYILRP-YWFITGJYSA-N	546.443	3.228	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CCN(C(=O)c4ccco4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108449119	HJUVRYFAEGTPRS-CYFREDJKSA-N	618.687	3.241	0	40	KGAB	biogenic
CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)C1=O	205670503	SXPWYLHUYPMFOH-VZUCSPMQSA-N	523.155	3.274	0	40	KGAB	
C[C@H](C(=O)NCc1ccco1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222735751	IEAHNQZPAPLEMZ-HXUWFJFHSA-N	509.628	3.387	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224141935	JTSVRCVTMYGHAN-DEOSSOPVSA-N	518.655	3.305	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224576741	NOOHRIFGEFYRPT-NRFANRHFSA-N	514.019	3.197	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225276483	NSFHDFBQHGWPLI-OAQYLSRUSA-N	503.596	3.084	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225532021	GEJDUWGEVWEJEM-AREMUKBSSA-N	553.681	3.164	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260821780	YOUCLGIPCQNJSD-GOSISDBHSA-N	507.628	3.322	0	40	KGAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc(OC(C)=O)c(Br)c3)c2=O)=N1	409040102	SNKRZBSROXCUFM-WVWKGNOCSA-N	541.423	3.486	0	40	KGAB	
CCOC(=O)COc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1OC)C(C(=O)N(CC)CC)=C(C)N=2	409103084	AIYFLRFBPUFORH-OXIKZWMZSA-N	563.676	3.054	0	40	KGAB	
COCc1nc([C@H](NC(=O)C[C@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)c2ccccc2)n[nH]1	524730203	ZRFAIUYUEIEESS-HOYKHHGWSA-N	520.542	3.060	0	40	KGAB	biogenic
CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)CC3CCN(S(C)(=O)=O)CC3)CC2)C1=O	643554205	CMCYYUYALRNZKS-UHFFFAOYSA-N	533.735	3.311	0	40	KGAB	
O=C1CN(C(=O)CCN2CCCC2)CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](Cc2ccccc2)N1	643556357	LGQAIFYHSVMIMF-XMMPIXPASA-N	541.092	3.284	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)cc1	888747	NNZQTRCWQVOCRV-LXFBAYGMSA-N	588.621	3.091	0	40	KGAB	
COc1ccc(-c2csc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)n2)cc1OC	3372337	GIRQHPFRHXYKOZ-UHFFFAOYSA-N	503.602	3.409	0	40	KGAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	3530512	ITPXOEILXCQGPW-UHFFFAOYSA-N	583.688	3.408	0	40	KGAB	
Cc1ccc(C)c(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)Nc2nccs2)c1	3632512	GARYQYHKXINWOK-UHFFFAOYSA-N	585.737	3.252	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Cl)cc2)cc1	9307960	QHTRNJCBAYLXNS-UHFFFAOYSA-N	500.993	3.361	0	40	KGAB	
CCCN(CCC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1	13137890	STHAIOYFRGTBJZ-UHFFFAOYSA-N	523.677	3.079	0	40	KGAB	
O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1	14084513	GUSNHRIUBLVMML-UHFFFAOYSA-N	509.813	3.435	0	40	KGAB	
COc1ccccc1N1CCN(S(=O)(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c3cccc4c3c2NC4=O)CC1	29747573	XUFGUCCGQXSVMG-UHFFFAOYSA-N	677.805	3.445	0	40	KGAB	
COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(OCC(N)=O)c(OC)c2)cc1	96114973	NZQHCASYTDQQPK-JYFHCDHNSA-N	516.506	3.206	0	40	KGAB	biogenic
COc1ccc(OC)c(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)Nc2cccc(C)c2)c1	97985184	PHXDBFXSHOANRZ-UHFFFAOYSA-N	666.782	3.275	0	40	KGAB	
COc1ccc(CCN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(C)o2)cc1OC	100284030	CMEXJANZTRYTSP-RUZDIDTESA-N	577.663	3.485	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(F)cc5)sc4n3)CC2)cc1C	102350326	XPAZKKGMIHASBS-UHFFFAOYSA-N	527.647	3.389	0	40	KGAB	
CC[C@@H](C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC)N(c1cccc(Cl)c1)S(C)(=O)=O	215909376	XDMLVAUVWJEIDY-FQEVSTJZSA-N	530.068	3.316	0	40	KGAB	
CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	222656755	LXIBGTZWILMXAY-MHZLTWQESA-N	551.665	3.153	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	222927957	ZVIAANFPTPSEIB-QHCPKHFHSA-N	509.628	3.444	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223070329	QARZQNNLVXIZEY-FQEVSTJZSA-N	503.665	3.410	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223150268	UQBVBPJYSQRQGY-NRFANRHFSA-N	519.664	3.192	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	224014087	ABKYDZCVKNJUHM-NRFANRHFSA-N	569.680	3.461	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224297726	VQHDTTCQPRSBKG-OAQYLSRUSA-N	513.035	3.035	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccc(F)cc2)cc1	224298404	QKTJLQJHPHWZMK-UHFFFAOYSA-N	605.710	3.399	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224963093	MACDVAQFHYIDDV-CQSZACIVSA-N	512.415	3.081	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	225561409	BINRXDPHQAZLPO-KRWDZBQOSA-N	526.055	3.065	0	40	KGAB	
CCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3OC)ccc21	225695561	OWNVHXLWWLVBGE-UHFFFAOYSA-N	511.647	3.067	0	40	KGAB	
Cc1nn(C)c(C)c1CC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1	257338575	YYAPBSFRZZRSAW-HHHXNRCGSA-N	516.086	3.085	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260934217	YBAHPGCPYJYRCD-LJQANCHMSA-N	507.628	3.098	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260989250	PQRKBKXEXORYAG-MSOLQXFVSA-N	538.066	3.209	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408769981	RIUBKHDKPOZSAG-FUJWGRRUSA-N	533.400	3.171	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Cl)c(C(=O)O)c3)c(=O)n2[C@H]1c1cccc(OC)c1	408885265	YKYYSOLIODVKLX-JCAJYURWSA-N	527.986	3.180	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409080244	MKGRQXINWCEWRH-BJJGPXNVSA-N	558.454	3.363	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409106775	PBODBIUCIKWHJV-OWXSRONMSA-N	645.576	3.313	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409166667	DXQUCKADRYTJRO-YLKQWKBVSA-N	614.724	3.393	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(F)c3)S(C)(=O)=O)cc2)cc1	409171426	BDRNKLWKJHCPSA-UHFFFAOYSA-N	521.592	3.430	0	40	KGAB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)C2=O)cc1Cl	409275156	SEAVIJCPVLFOOK-UUYOSTAYSA-N	576.027	3.270	0	40	KGAB	
CC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCN2CCCCC2)CC(=O)N1	643556043	DOUWZPNLXCONQI-JOCHJYFZSA-N	521.102	3.478	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)C2(CC=CC[C@@H]3COCC[C@@H]3NC1=O)CCN(C(=O)c1noc3c1CCCC3)CC2	2037879981	CYUYEYFHAATZRM-PUHATCMVSA-N	526.678	3.178	0	40	KGAB	
COC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	919388	BPMSOMPZWJTWAC-UHFFFAOYSA-N	510.524	3.070	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)cc1	7061051	IIAZGLUWVQPREC-AMGIVPHBSA-N	590.662	3.251	0	40	KGAB	
CCOc1ccc(N2C[C@@H](C(=O)NCCN3C(=O)S/C(=C\c4ccc(OC)cc4)C3=O)CC2=O)cc1	8694053	CLEVUAJSJBMNRD-GFHXCNCHSA-N	509.584	3.300	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)Nc4nc5ccccc5s4)nn23)cc1	8830372	WZLSDKXAYZKCSD-UHFFFAOYSA-N	539.668	3.294	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1	9062643	LUUASEKAPCHLBF-UHFFFAOYSA-N	508.040	3.220	0	40	KGAB	
CC(C)CCOc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1	13146044	XZXJXESAXLKPPV-UHFFFAOYSA-N	517.648	3.221	0	40	KGAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O	30757777	QDWZZJKRJPBSAV-NRFANRHFSA-N	517.633	3.078	0	40	KGAB	
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(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O	31159075	AMUBZPULDIMIKH-OPXKEKJUSA-N	520.707	3.120	0	40	KGAB	biogenic,in-vitro
CSCC[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSCN2C(=O)OC(C)(C)C)CC1)C(=O)O	70701494	IQFXCGUOEPGFHF-WOJBJXKFSA-N	551.731	3.179	0	40	KGAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	100281041	OGKMNEKSWDOLMM-YOKWNPFVSA-N	529.014	3.478	0	40	KGAB	
CC(=O)O[C@H]1/C=C/[C@@](C)(O)C(=O)[C@H](C)C/C=C/[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123	100496918	NAIODHJWOHMDJX-DMGZLTQFSA-N	507.627	3.061	0	40	KGAB	in-vitro
CC(=O)OC[C@@H]1O[C@H](SCCOc2cc(C)ccc2C(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	101574840	QXPOLRQVWRQQAQ-FMTGGWRCSA-N	540.631	3.314	0	40	KGAB	
Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CNC(=O)CNC(=O)c3ccc(Br)cc3)cc2)cc1	109840522	DOGXMSOZICFMDE-UHFFFAOYSA-N	567.392	3.249	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222678344	VKFBTFRYONWXSC-MRXNPFEDSA-N	558.484	3.474	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	222784004	XNDCLDVXRWGCRH-HXUWFJFHSA-N	525.627	3.062	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223046169	BTPFWPXFZFVCNK-QZTJIDSGSA-N	540.082	3.455	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	223527725	XFROVDQZVCZROS-OAQYLSRUSA-N	599.706	3.470	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224141575	XMLPGCVKSZPOAP-HSZRJFAPSA-N	529.659	3.438	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224718555	SAFUYXOPIYCHOU-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)c1ccc2c(c1)OCCO2	224818811	KAYIVCDWGUTQLG-UHFFFAOYSA-N	500.548	3.372	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	225003571	OOOYDSPXTXFGQK-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
C[C@H]1C[C@@H]2O[C@]3(O[C@H]2C(C)(C)O)[C@@H]1[C@@]1(C)CC[C@@H]2[C@H](CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)CC[C@]24C)[C@@]1(C)[C@H]3O	253593464	GLLZLDSGWZPONU-HRSMUDCESA-N	622.840	3.367	0	40	KGAB	
CCCCc1nc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c[nH]1	257284220	PBUGKGJCBXRVEO-SANMLTNESA-N	504.075	3.220	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260994714	QOIMDPGTNBIXCC-SFTDATJTSA-N	503.665	3.410	0	40	KGAB	
COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1=O	408650578	BQGHLZCIIDHHCS-GOSISDBHSA-N	533.537	3.171	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1)c1ccc2c(c1)OCCO2	408705979	RXNGUBAQVZGABX-UHFFFAOYSA-N	561.638	3.062	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC(=O)OC)c(OCC)c4)c(=O)n32)cc1OCC	408939870	IRGQMMNNVVMYPZ-NFYDWNOTSA-N	631.103	3.419	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408988970	SVMAVCJVVPAUBV-PLQXQRLBSA-N	536.606	3.243	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc(Br)cc1	408999519	LMLBVTKKXFNFGS-JAORQVBISA-N	529.412	3.275	0	40	KGAB	
COc1ccc([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	409143805	IDNITXXXXFYBBF-SBXHHDGASA-N	531.634	3.321	0	40	KGAB	
CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OCC	409203748	YQRCKLUIDPUHHB-VCHYOVAHSA-N	519.913	3.351	0	40	KGAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCC(=O)Nc1ccccc1	409209254	IJGCPZUOVZKEEH-FYJGNVAPSA-N	518.501	3.383	0	40	KGAB	
Cc1ccc(OCCNC(=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)c(C)c1	643574801	RSHAOQJOJBADGH-JXFVGPSASA-N	713.876	3.439	0	40	KGAB	
C[C@@H](N)COc1cc(Cl)ccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	2037879664	KJHQVOLFCAWWPS-DKLXNKCPSA-N	524.017	3.219	0	40	KGAB	
Nc1c(C(=O)NCc2ccccc2Cl)c2nc3ccccc3nc2n1-c1ccc(S(N)(=O)=O)cc1	2253429	UIJUFPPFWLAUCH-UHFFFAOYSA-N	506.975	3.387	0	40	KGAB	
COc1cc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)ccc1O	6906716	IUFFVFAYFUANTB-QHCPKHFHSA-N	537.642	3.371	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)ccc1C	13139510	DDVYTARIGVOELH-UHFFFAOYSA-N	509.650	3.071	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	19941604	ZCUFIHIRILCEJL-XMMPIXPASA-N	501.591	3.387	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	22515263	PWJNAWZPAGGKDV-UHFFFAOYSA-N	523.677	3.182	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](c2ccco2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(OC)c2)cc1	38145853	UFJORIQPUJUNFP-QFIPXVFZSA-N	535.582	3.139	0	40	KGAB	
Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O	56966675	GPMPUSATKKADKG-UHFFFAOYSA-N	513.429	3.111	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1	59851782	XYJQXXWKSBVQQH-UHFFFAOYSA-N	543.667	3.276	0	40	KGAB	
CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3OC)C(=O)[C@H]21	68581435	RHHIVWFRQKBGHI-RCSCAUKDSA-N	558.587	3.145	0	40	KGAB	
CC(=O)O[C@@H]1O[C@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	77313339	IKZZNFIJWMQZMQ-PUHDZGQXSA-N	580.479	3.352	0	40	KGAB	in-vitro
CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cc(C)ccc21	100877190	UYGWWMDWQIIROO-GUBHCJHISA-N	531.656	3.113	0	40	KGAB	
COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)Nc4cccc(C)c4C)nn23)cc1	100928600	BTSAQLWIYZKJMM-UHFFFAOYSA-N	526.644	3.002	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1	103022221	IBAXJSYNKSLYGZ-UHFFFAOYSA-N	569.705	3.210	0	40	KGAB	
Cc1c(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c(=O)n(-c2ccccc2)n1C	113949526	YAGILYXMINJNGS-UHFFFAOYSA-N	503.024	3.318	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222878729	BJGRRVJHQDXGJW-RUZDIDTESA-N	544.073	3.355	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223250656	BGLSRYPGIXVKRH-OAQYLSRUSA-N	517.648	3.212	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223814515	WTKLAPBOMZVNQX-QHCPKHFHSA-N	506.644	3.162	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223899806	WGGBPRQFNBAMPV-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cl)c(C(F)(F)F)c1	224290558	XAPWSRSFSOWMFR-UHFFFAOYSA-N	584.038	3.105	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225066433	VRVSSICDUKNJKX-WOJBJXKFSA-N	519.664	3.110	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225213106	TZZFXTGOMJKISL-OAQYLSRUSA-N	538.066	3.211	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC	225649388	HXKSPNNRBUSEEU-UHFFFAOYSA-N	565.714	3.234	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260755808	DMZNZBNDDHQUOR-HXUWFJFHSA-N	501.649	3.246	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC)S(C)(=O)=O	260863026	UQKLWMHPKFTMDO-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	261047012	ZKWAYZTWTXXDAS-DVECYGJZSA-N	536.670	3.169	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(Cc3ccccc3)CC2)cc1	409003690	JUGAUGXCQTURAR-UHFFFAOYSA-N	507.656	3.273	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409112336	LIABNATWAJJHTC-SADKCHQCSA-N	568.449	3.200	0	40	KGAB	
COCCN1C(=O)S/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)C1=O	409143868	NWFDKYAMQSLVPJ-VZUCSPMQSA-N	542.145	3.200	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409165472	YNGFAMVGQPOUQU-FNUHDPNESA-N	530.549	3.417	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C[C@H]4CCCO4)c3C)c(=O)n2[C@H]1c1cccs1	409206253	WOBVHWWTWAGEIN-LPPZHJILSA-N	511.669	3.457	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3ccc(OCC(=O)Nc4ccccc4C)c(OC)c3)C2=O)o1	409399625	KWCUNGYGRJVFFL-UDWIEESQSA-N	519.510	3.494	0	40	KGAB	
Cc1nn(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)C1	643559514	NMSCTIDBNHTGKS-VWLOTQADSA-N	585.771	3.050	0	40	KGAB	
COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCCS(=O)(=O)c3ccc(C)cc3)ccc21	643584104	SXNSLQFYHOAFQZ-UHFFFAOYSA-N	515.676	3.232	0	40	KGAB	
COc1cc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC	895435	XZNMKJPMIHJUSU-UHFFFAOYSA-N	500.596	3.216	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ncnc4sc5c(c34)CC[C@@H](C)C5)CC2)c(C)c1	3307504	NCZBKHFJQYBOIA-QGZVFWFLSA-N	514.673	3.345	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(C(=O)OCCN(C2=NS(=O)(=O)c3ccccc32)c2ccc(Cl)cc2)cc1	3651200	AOGZGFZRYVJBNH-UHFFFAOYSA-N	548.042	3.403	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	8407489	ATNDUSFTRPGDAX-NWKGEQBZSA-N	650.491	3.437	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	8438641	GIZHPJGZTBDXJA-NLZIUFDSSA-N	508.596	3.214	0	40	KGAB	
Cc1cccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC2CCCC2)c1C	12709665	IDLXYLWCACLCRG-JGEXTMCWSA-N	527.643	3.200	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	16740711	LAJQKQAYVFGBRB-UBXANZILSA-N	500.523	3.408	0	40	KGAB	
CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1	20060890	XAOMBRMLGNMWLH-GOSISDBHSA-N	509.650	3.053	0	40	KGAB	
CCCCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1	22250374	JLRZJXQLRXBIGN-UHFFFAOYSA-N	510.996	3.335	0	40	KGAB	
COC(=O)[C@H]1[C@@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3c(C)nn(-c4ccccc4)c3Cl)c(=O)n12	22845469	UOKSJPPSPIZYBA-PULSBMQZSA-N	520.998	3.007	0	40	KGAB	
CSc1ccc(S(=O)(=O)NCc2ccc(CN3CCCCC3)cc2)cc1C(=O)N1CCOCC1	44875122	IYYJBEVDWDMNGA-UHFFFAOYSA-N	503.690	3.345	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl	59838340	PSLPDDSAPBOACH-VWLOTQADSA-N	592.139	3.339	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N(Cc4ccccc4F)S(C)(=O)=O)cc3)CC2)cc1	100076114	QHFCZKGYRMDGDX-UHFFFAOYSA-N	545.658	3.247	0	40	KGAB	
CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	100385060	HZJDLGJSDGJLJQ-NRFANRHFSA-N	538.630	3.454	0	40	KGAB	
COCCNC(=O)c1ccc(Cn2c(SCC(=O)NCc3cccc(OC)c3)nc3ccccc3c2=O)cc1	102611368	RARLZIKFMLVTJX-UHFFFAOYSA-N	546.649	3.238	0	40	KGAB	
O=C(CCCCCC(=O)NC[C@H](c1cccs1)N1CCOCC1)NC[C@@H](c1cccs1)N1CCOCC1	102921762	YFWHMLZLACRKEO-ZRZAMGCNSA-N	548.775	3.439	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	222797263	ZPIGOLMXXZDPPE-KRWDZBQOSA-N	510.056	3.447	0	40	KGAB	
O=C(NCc1ccccn1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223007397	SOERGGLHTLQQGX-YTTGMZPUSA-N	628.751	3.438	0	40	KGAB	
COc1ccc(OCCNC(=O)CCCN(c2ccc(Br)cc2F)S(C)(=O)=O)cc1	224894056	YKGZYMSMVVGORQ-UHFFFAOYSA-N	503.390	3.338	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224902492	YODFAOVKLJAADQ-XMMPIXPASA-N	503.665	3.204	0	40	KGAB	
COc1ccc(-c2noc(CNC(=O)/C(=C/c3ccco3)NC(=O)c3ccc(OC)c(OC)c3)n2)cc1	225258412	BTRBTJIVLXQLSC-ZHZULCJRSA-N	504.499	3.443	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225707657	ICXBFRCHUHEHOT-OAQYLSRUSA-N	510.056	3.447	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	261026402	WQRYNXFVYSDVRM-MSOLQXFVSA-N	510.056	3.447	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)c(OC)c1	408693230	SFJITSAONHEJLO-UHFFFAOYSA-N	555.581	3.188	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C(=O)O)ccc3Cl)c(=O)n2[C@H]1c1cccc(OC)c1	408882334	MNVIFFNTZUWGKR-JCAJYURWSA-N	527.986	3.180	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	408927636	QXHFZXNSDUVTOB-FVTDTAELSA-N	752.580	3.379	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1	409113614	DVHRIDLEFMAEAW-SNCOZNQQSA-N	521.598	3.282	0	40	KGAB	
COc1ccc(CN2CCC(N=c3nc[nH]c4sc(C(=O)N5CCCC5)c(C)c34)CC2)cc1Cn1cncn1	585295098	ZYSBCFXYQIUPAY-UHFFFAOYSA-N	546.701	3.383	0	40	KGAB	
CO[C@@H]1[C@H](O[C@@H]2[C@H](C)C[C@](C)(OC)C(=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H]([C@H](C)[C@H](C)O)OC(=O)[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](O)[C@@H]3O)[C@@H]2C)O[C@H](C)[C@@H](OC(C)=O)[C@H]1C	604377952	NWCSGGUVCXFFLB-QPUNTAIXSA-N	833.022	3.360	0	40	KGAB	biogenic,in-vitro
CN1C(=O)CC[C@@H](C(=O)O)NC(=O)c2ccccc2OCCCNC(=O)c2ccccc2OC[C@@H]1Cc1ccccc1	643570160	OALVMZUTZOQGKP-OZXSUGGESA-N	573.646	3.311	0	40	KGAB	
COCC12CCCCN(C(=O)CNS(=O)(=O)c3ccc(C)cc3)CCOc3ccccc3C(=O)N(CC1)CC2	643575644	WBMLURMOGVFHNC-UHFFFAOYSA-N	557.713	3.234	0	40	KGAB	
CSCC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)N1C(=O)c2ccccc2C1=O	6093044	RTIFJJNFUDAYSV-GOSISDBHSA-N	516.626	3.300	0	40	KGAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1	6600121	DFJPYNIMVZWNNA-XMMPIXPASA-N	512.586	3.436	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	8424356	VUWVMMKIILUQEQ-WYWXSHKMSA-N	636.464	3.134	0	40	KGAB	
Cc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)cc2C1=O	13139827	GQLXBNYKECYAJB-UHFFFAOYSA-N	519.579	3.377	0	40	KGAB	
COc1ccccc1NC(=O)COc1c(I)cc(CNC(C)(C)CO)cc1OC	36612693	ZFXKGEHAQIOLNM-UHFFFAOYSA-N	514.360	3.186	0	40	KGAB	
COc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2)c(OC)c1	44792395	JIQGUVCCWQMFCC-UHFFFAOYSA-N	509.628	3.244	0	40	KGAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	57589502	ZBWWHZHDGZGASH-XMMPIXPASA-N	504.566	3.375	0	40	KGAB	
COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1	100341471	ADESJIDYEFRJHD-UFHPHHKVSA-N	595.649	3.044	0	40	KGAB	
O=C(O)CN1C(=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	100859922	QCZWUQBVWMEHDX-ZNYUTQCVSA-N	518.616	3.457	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1	217652369	QBXTWRTXUYHOGT-MRGHISEYSA-N	562.667	3.012	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222842303	QSIANIUWYJHIQM-XMMPIXPASA-N	503.665	3.428	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223101194	RRWKRWSXDKFZBE-AREMUKBSSA-N	553.681	3.246	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223211893	XVBQFUHLIYZLHS-IBGZPJMESA-N	503.518	3.164	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223738293	AKMPOOFYNOMVQW-QHCPKHFHSA-N	520.671	3.471	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224388869	MIAUZVIVTTXIDX-NRFANRHFSA-N	507.628	3.324	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224462117	LZRHUFXFDDANJU-FQEVSTJZSA-N	558.484	3.474	0	40	KGAB	
COc1ccc(CNC(=O)CCCN(c2ccc(I)cc2)S(C)(=O)=O)cc1OC	224723782	FHOGPHGEAIIHJV-UHFFFAOYSA-N	532.400	3.171	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224896296	UKPGQTYWDGGCDX-VWLOTQADSA-N	531.675	3.243	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225113982	AHDHOQHSTWWAFE-JOCHJYFZSA-N	519.664	3.112	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225509058	UPSRVEHFYPWEGC-XMMPIXPASA-N	605.498	3.443	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225707232	MSCSGRMRJHXGFN-FQEVSTJZSA-N	510.056	3.447	0	40	KGAB	
O=C(C[C@@]1(COc2ccc(Cl)cc2)CN(Cc2cnc(N3CCCCC3)nc2)CCO1)N1CCOCC1	257272367	NCDPWSNFURZZHH-MHZLTWQESA-N	530.069	3.019	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCCO2	260929522	WICPZZGQAAOUSK-OAQYLSRUSA-N	531.675	3.112	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	261022640	WEORNKLJDDIMHT-RDPSFJRHSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1C(=O)N1CCOCC1	408693361	PWOUGWNRRYAJEL-UHFFFAOYSA-N	545.639	3.078	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)Cc2ccccc2Cl)cc1	409066691	WOPRLRJDBSGROD-UHFFFAOYSA-N	508.021	3.125	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C3\C(=O)Nc4ccc(C)cc43)c2=O)=N1	409119419	UEWINYWIPZWOOJ-HHUUSFLGSA-N	517.607	3.218	0	40	KGAB	
COCCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OC)c(Br)c2)C1=O	409145822	RYJQYRYBCWQGCT-KPKJPENVSA-N	509.172	3.446	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)ccc1OCC(=O)N1CCOCC1	409198740	DSXHXKURUZLYHU-QRVIBDJDSA-N	618.064	3.438	0	40	KGAB	
COc1ccc(OCCNC(=O)[C@@H]2CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)cc1	643567927	AXSGPONIIRFOOS-CPESWEKQSA-N	630.742	3.030	0	40	KGAB	
O=C1NCCOCCOc2ccc(C(=O)NCc3cccc(N4CCCC4=O)c3)cc2Cc2cccc1c2	643572739	HEDHZHWCOARADR-UHFFFAOYSA-N	513.594	3.473	0	40	KGAB	
COCC(=O)N1C[C@H](CC(C)C)N(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)c(C)c2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)C1	643913442	XSVKYFBVOWBSND-IMNMKIORSA-N	712.914	3.304	0	40	KGAB	
CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@@]2(C)[C@H]1[C@@H](O)C[C@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@]12C	1529054762	RAQNTCRNSXYLAH-ZOPDDCFKSA-N	638.883	3.296	0	40	KGAB	
COc1cc2cc(CN(Cc3cccnc3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2cc1OC	1373685	OTYRCFWBUMPNBC-UHFFFAOYSA-N	515.549	3.317	0	40	KGAB	
COc1ccccc1CN(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1ccc(O)cc1	6134199	JQOLCQGNYHUOPX-JOCHJYFZSA-N	525.631	3.084	0	40	KGAB	
CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccc(O)cc1	6511835	ZTVNXPQQROMXMH-XMMPIXPASA-N	525.629	3.011	0	40	KGAB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(S(C)(=O)=O)ccc4n3C)cc2)C1	9444908	FUJOYDXQXXVYNI-ORFOSUJFSA-N	521.686	3.051	0	40	KGAB	
Cc1cc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)ccc1Br	16282145	IOSPDTDHANPQRM-QGZVFWFLSA-N	524.437	3.071	0	40	KGAB	
C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(I)cc1	22264995	ZUZWDWRJOVYABC-SNVBAGLBSA-N	509.163	3.359	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	59852680	FPGMEMWQFYNVQO-UHFFFAOYSA-N	547.630	3.453	0	40	KGAB	
COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(OC)c(OCC(N)=O)c2)cc1	96115361	GYTYRXXDTICQRB-OZXSUGGESA-N	516.506	3.206	0	40	KGAB	biogenic
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2c1CCN(C(=O)OCC)C2	97963552	HAIKFTPCOBMHGO-IAGOWNOFSA-N	579.697	3.490	0	40	KGAB	
COc1ccc(/C=C2\N=C(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)N(c3ccc(OC(F)F)cc3)C2=O)cc1	97979136	VFEWDVZQWLBOKK-SDLDRHLBSA-N	551.593	3.077	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc1	100337371	ILGIYQVVQNFEJQ-WNCULLNHSA-N	545.571	3.427	0	40	KGAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc(OC)c(OC)c1	102252364	GOCCZDZBPGEOSN-YADHBBJMSA-N	534.535	3.251	0	40	KGAB	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	102993259	UJHXKMXNZCWTBN-HSZRJFAPSA-N	535.578	3.254	0	40	KGAB	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1	105379192	VMIFDJOOJYOCCQ-RQLGBQGVSA-N	537.041	3.031	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222546706	WZCRDWOGPYPBAG-CVDCTZTESA-N	529.659	3.342	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1OC	222688104	FRUJDDYJGSKZFH-IBGZPJMESA-N	519.664	3.110	0	40	KGAB	
COCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222940483	BZKGFZCRGKBOBK-HXUWFJFHSA-N	573.643	3.194	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223617855	MTPCRZMMOKHEKH-GOSISDBHSA-N	524.481	3.385	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224767326	NHBHAYULJLGVIH-QFIPXVFZSA-N	524.634	3.157	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225656447	QAAYVNGOZKWEEW-KRWDZBQOSA-N	526.055	3.065	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225722232	WCTMMQYXPIAOMV-GOSISDBHSA-N	571.513	3.391	0	40	KGAB	
CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@](CCSC)(C(=O)OC)N[C@H]3c2ccc(OC)cc2OC)cc1	245229762	FHLHEYADKGFOLS-NBCVKUGOSA-N	528.627	3.218	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260873411	FYITUYAHWFQCOP-OAQYLSRUSA-N	503.665	3.268	0	40	KGAB	
COc1ccc(C(=O)Nc2cccc(C(=O)OCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)cc1	408532411	XUMNTNIDAGNZSN-UHFFFAOYSA-N	510.568	3.325	0	40	KGAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=N[C@H]1c1ccc(O)c(OC)c1	408731087	IWKMIAYPAQPIAI-RZXXJPOTSA-N	529.412	3.384	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408951799	UZSOCGPNCXCDLW-LBAIMIFDSA-N	684.892	3.147	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408984965	JMFYABDHFJFUOC-HZHYMEEXSA-N	550.633	3.139	0	40	KGAB	
COCCNC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c2ccccc21	409131733	YTXCFJZEFCRVLQ-MTJSOVHGSA-N	510.547	3.218	0	40	KGAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccccc2)C1=O	409238304	MRHXCAWHWDXICP-RCCKNPSSSA-N	530.537	3.253	0	40	KGAB	
CCc1nccn1CCCOc1ccc(CN2CCN(C(=O)COC)C[C@@](O)(COc3ccc(C)cc3)C2)cc1OC	585270318	BLZAUZFWLIOMBG-JGCGQSQUSA-N	580.726	3.332	0	40	KGAB	
Cc1cc(OC[C@@]2(O)CN(Cc3ccc(OCCN4CCOCC4)cc3)CC[C@@H]2O)cc(C)c1Cl	585281957	VPDSDRPRVISWMK-BDYUSTAISA-N	505.055	3.045	0	40	KGAB	
Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1	618256252	GWPWYFDMOOBPMZ-UHFFFAOYSA-N	514.618	3.470	0	40	KGAB	
CC1(C)CC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CC(=O)N1	643576525	OQUZCOHODBIRDT-ACHIHNKUSA-N	729.850	3.090	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)cc1	7061048	IIAZGLUWVQPREC-CUNXSJBXSA-N	590.662	3.251	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	8443186	BLLNFNZBROFLQF-ITIZVALFSA-N	558.568	3.485	0	40	KGAB	
O=C(CCSc1ccccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	12655840	AUNYYNPHUULXHL-UHFFFAOYSA-N	526.080	3.318	0	40	KGAB	
CCc1ccc(N2CN(CCN3CCOCC3)CN3C2=NC(=O)C[C@@H]3C(=O)Nc2ccc(F)c(Cl)c2)cc1	22027185	CSFRBFAVFJDMIH-XMMPIXPASA-N	543.043	3.006	0	40	KGAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)N(c1ccccc1)S(C)(=O)=O	44842661	HXHGSEGZWPPIJV-NRFANRHFSA-N	517.633	3.078	0	40	KGAB	
O=C(NC[C@H]1CCCO1)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)N3CCN(c4ccccc4)CC3)cc12	59515236	NZKDIYPZIMVTIF-LJQANCHMSA-N	549.678	3.443	0	40	KGAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccccc1Cl	97947653	FOKBQHSJPQRBAZ-XOYGFPHKSA-N	526.998	3.004	0	40	KGAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccc(COc4cc(C)ccc4C(C)C)o3)[C@@H]2SC1	97966052	UELJLUIXOBQOJE-OFVILXPXSA-N	528.583	3.206	0	40	KGAB	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccccc4I)CC3)cc21	98000354	GNPGVGKZLYISTB-UHFFFAOYSA-N	608.433	3.300	0	40	KGAB	
Cn1c([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)nc2ccccc21	100338039	QSFHOKPUOJVSBY-LGGPFLRQSA-N	581.633	3.159	0	40	KGAB	
COc1ccc(OC)c(NC(=O)[C@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)c1	104203095	OUVMHTRJLYGUCD-ORZNUPDKSA-N	539.544	3.461	0	40	KGAB	
Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)S(C)(=O)=O)c1	140357091	KHAAMMPMVZOAIO-LJQANCHMSA-N	531.660	3.304	0	40	KGAB	
CC/C=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(NC(=O)OC(C)(C)C)n1	196065615	MBCFXVZYMMCNLY-JPCRFUELSA-N	667.763	3.123	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222910878	CUNMUULUIDDIQM-OAHLLOKOSA-N	577.872	3.264	0	40	KGAB	
COc1ccccc1CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223117138	ODRPHAZMNWHXHP-VWLOTQADSA-N	558.100	3.496	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223465132	FFAISBPQJODIFX-OAQYLSRUSA-N	561.701	3.346	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224465506	UKDSMSUEWVBICG-SFHVURJKSA-N	540.082	3.313	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225143812	CXVUGFUQALIHLF-QFIPXVFZSA-N	503.665	3.493	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225642470	KWXDRJXQIKQVEJ-MRXNPFEDSA-N	558.484	3.473	0	40	KGAB	
O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	245264606	DLLWHYPYPMNOST-GBIVKLQZSA-N	524.477	3.479	0	40	KGAB	
Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)O2	260924574	IPLLYUBDUINHIJ-HOYKHHGWSA-N	514.625	3.232	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)CC1	408636271	NDTNLCPUTGINEJ-UHFFFAOYSA-N	502.633	3.039	0	40	KGAB	
CC(C)COC(=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	408681100	FBCKHQSCVIYUOR-KVVMQPAJSA-N	544.604	3.400	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409031988	IGPXKMIDOJQLQP-JSXXSUDDSA-N	673.538	3.437	0	40	KGAB	
CCOC(=O)[C@@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1I	409399453	IVQYDGXDOMQLLM-YUSFRKCESA-N	568.320	3.094	0	40	KGAB	
CCCNC(=O)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)CCCCCCOc2ccccc2C(=O)N1	1615161556	VWAFWKRJOZRRQW-DTXPUJKBSA-N	649.833	3.371	0	40	KGAB	
CCOC(=O)CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(OCC(=O)NC)cc3)c3ccccc23)ccc1C	1748113	SMXDTYAWSPQQLE-UHFFFAOYSA-N	563.636	3.315	0	40	KGAB	
CC(C)(C)CC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N1CCC(C(N)=O)CC1	4222151	OEZUMWIZTYULOG-UZCKKLMSSA-N	548.750	3.047	0	40	KGAB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	6487813	RFZQGCJOHBFPSS-JGZDWKDESA-N	514.987	3.175	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)COc2ccccc2F)ccc1N1CCOCC1	12573645	ALXNXLRMJCMXJB-UHFFFAOYSA-N	515.563	3.489	0	40	KGAB	
COc1cc(CC2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccccc1	72330367	KDTILOWFPYQUCP-RPBOFIJWSA-N	600.741	3.299	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1	97980320	BQDIQYSXDCZZDB-JWGURIENSA-N	547.655	3.201	0	40	KGAB	
Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(NC(=O)NS(=O)(=O)c3ccc(C)cc3)cc(C(=O)O)c2)cc1	100959855	AUHHQLAASMCNCX-UHFFFAOYSA-N	546.583	3.022	0	40	KGAB	
O=C(OCc1cc(=O)n2cc(Br)ccc2n1)/C(=C/c1ccco1)n1nnnc1-c1ccccc1	102298119	CSNSJZQPVBIWSM-UNOMPAQXSA-N	519.315	3.445	0	40	KGAB	
COc1ccccc1CNC(=O)[C@@H](NC(=O)C1CCN(C(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(C)C	107381463	TZDNQXHJIUCEPM-VWNXMTODSA-N	544.693	3.090	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222667901	WDTOBPUPGCTLOD-QGZVFWFLSA-N	529.490	3.386	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223111981	PJRZQSCPYNPRGN-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223256061	ZJJGCEHBXFXJBR-IBGZPJMESA-N	546.473	3.330	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223975453	AVCYZIOAQBMPFJ-HSZRJFAPSA-N	547.674	3.304	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	224283289	DYCQNYUZPLWFCN-QFIPXVFZSA-N	510.056	3.448	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2ccccc2)cc1OC	224554777	OSPCDPPLUYWSBL-UHFFFAOYSA-N	539.654	3.048	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224579550	GTWYJUGMKVFJTL-RUZDIDTESA-N	531.675	3.336	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	224716593	AZZGKDYWRYNJOG-KRWDZBQOSA-N	570.506	3.174	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224752034	OYEUMJADRFLRKK-QFIPXVFZSA-N	537.654	3.189	0	40	KGAB	
CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CN(C(=O)c3cccc(Cl)c3)CCO2)CC1	257229994	GAGXEMDIWOPREH-VWLOTQADSA-N	506.430	3.448	0	40	KGAB	
Cc1ncsc1C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCN(C)CC2)C1	257300017	RSOJQCNOQXFVRJ-PXNSSMCTSA-N	521.481	3.288	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260786981	KSXCRBBCIUBLJG-HXUWFJFHSA-N	501.649	3.246	0	40	KGAB	
CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	408686430	SKPASYFGCCZUEN-LQOLNCQKSA-N	509.784	3.416	0	40	KGAB	
COC(=O)c1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	408736549	XQWKUGCFMUYOKG-UHFFFAOYSA-N	512.584	3.363	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c2=O)=N1	409121450	ZXZFKAGCNZNAGK-HHUUSFLGSA-N	610.486	3.416	0	40	KGAB	
CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)ccc21	643574266	MBOQVLNIYZXBET-UHFFFAOYSA-N	541.718	3.118	0	40	KGAB	
CC(C)N(CCNC(=O)[C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOc2ccccc2C(=O)N1)C(C)C	643577202	OWHNFNTZFGGQSY-KVBYWJEESA-N	751.929	3.245	0	40	KGAB	
COc1ccc(CCNC(=S)N(CCN2CCOCC2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1OC	874748	NLEZDRUYOVQASB-UHFFFAOYSA-N	538.714	3.414	0	40	KGAB	
COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3sc4c(c3C(N)=O)CCCC4)C2=O)cc1OC	1746960	ZSJCVLHBRIMFRH-LICLKQGHSA-N	501.586	3.418	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N1CC(=O)Nc3ccccc31)n2CC	6095205	CNGJJVPMBCTECX-UHFFFAOYSA-N	501.634	3.164	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cccc(Cl)c4)CC3)cc2c1	6162918	XPZRGKPRNJDIJD-RDGATRHJSA-N	536.036	3.267	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(CCc2cccc(C)c2)C(=O)c2snc(C(N)=O)c2N)cc1	6601676	RQAUBVZSFWMHJB-WIOPSUGQSA-N	565.696	3.253	0	40	KGAB	
COC(=O)CN(CC(=O)OC)c1ccc(C)cc1OCCOc1cc(C=O)c(OCc2ccccc2)cc1N(CC(=O)OC)CC(=O)OC	8398929	PYMGRNDLVMZAPS-UHFFFAOYSA-N	680.707	3.149	0	40	KGAB	
Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CNC(=O)CNC(=O)c3ccc(Cl)cc3)cc2)cc1	10042413	VQLQQLYPAJFLDD-UHFFFAOYSA-N	522.941	3.140	0	40	KGAB	
COc1cccc(COC[C@@H](O)CN2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1	12532003	JZKWEHAXNRQDGV-SFHVURJKSA-N	522.973	3.251	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1	12532739	GCLZAGGKJASMSW-UHFFFAOYSA-N	509.569	3.041	0	40	KGAB	
CC(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	12886963	LAFKIFLHLLIPDU-SFTDATJTSA-N	503.640	3.322	0	40	KGAB	biogenic
CCCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccccc3OCC)c2=O)cc1	35377791	AIJGEKUWBAZCNJ-UHFFFAOYSA-N	514.582	3.259	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC	59433130	LBGYBAUCVPHLHU-NLZIUFDSSA-N	508.596	3.214	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C	59837994	URAAZKSKBQUOTN-UHFFFAOYSA-N	585.748	3.338	0	40	KGAB	
Cc1cc(O)c(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)c(O)c(Cc2cc(S(=O)(=O)O)c(C)cc2C)c1C	100045047	RXLFESMLXNCSIS-UHFFFAOYSA-N	586.662	3.253	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	100303947	NSGWRPMFWBPJDR-RNECYNAXSA-N	556.596	3.379	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H](c2ccc(C)o2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2)cc1	100324767	DGLWUPUCDYFQEI-HSZRJFAPSA-N	549.609	3.447	0	40	KGAB	
CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@H]3[C@H](O)[C@@]4(C)O[C@@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6[C@]4([C@@H]12)[C@@H]35	100767920	OVZIMEDUADJHPN-TWFFZWGZSA-N	512.643	3.014	0	40	KGAB	
Nc1c(C(=O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)[nH]c(=O)n1Cc1ccccc1	102889356	UTNBZANAVNAUQV-UHFFFAOYSA-N	545.590	3.035	0	40	KGAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)N[C@H]1CCCc2ccccc21	103057675	LWTHHHUWVVXBQV-VWLOTQADSA-N	541.670	3.048	0	40	KGAB	
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	103101154	LYSLFTMZOHULLM-UHFFFAOYSA-N	558.634	3.408	0	40	KGAB	
COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1nnnn1-c1ccc(C)cc1	105345929	OBFQMYQCQPVVRC-UHFFFAOYSA-N	529.630	3.416	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)cc1OC	112256363	BLLQNDGDLGFQFL-UHFFFAOYSA-N	555.653	3.085	0	40	KGAB	
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(OC)c1	163675126	JIGBMEBCAZPVTN-DKOMQPSQSA-N	678.501	3.354	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	223026633	IKJHDWYZDVDSHN-GOSISDBHSA-N	524.481	3.403	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224721152	AVGJDCYPYPLOJU-MRXNPFEDSA-N	528.444	3.296	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224922331	BMYJXKSUUNVYMC-HSZRJFAPSA-N	533.691	3.358	0	40	KGAB	
COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)cc1C	225263501	VBHROCCGMDICPQ-DQEYMECFSA-N	516.631	3.473	0	40	KGAB	
COc1ccc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1S(=O)(=O)N1CCCCC1	225860995	YZQVJJOAZDRWJH-UHFFFAOYSA-N	545.630	3.333	0	40	KGAB	
CCCn1cc(Cl)c(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)n1	257337788	YUJIJFWFJDGDNJ-AVRDEDQJSA-N	506.022	3.159	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O	260704958	APASUVJQNQWUQL-JOCHJYFZSA-N	503.665	3.226	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260792238	NTSGKRUDLNFKMN-HXUWFJFHSA-N	501.649	3.246	0	40	KGAB	
Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)S(C)(=O)=O)cc1C	408549311	XETLANYRJDLEHA-INIZCTEOSA-N	508.647	3.354	0	40	KGAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1	408660710	VCAAWEORICGXHB-INIZCTEOSA-N	536.368	3.235	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cl)cc1	408696007	YQTXUXXXEISIEW-UHFFFAOYSA-N	500.042	3.309	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	409169397	QEPYRQVOBDXFTG-SFDSGXKISA-N	639.730	3.182	0	40	KGAB	
O=C(c1ccc2cc[nH]c2c1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578614	ZYBGVVNHVYDSCX-RRPNLBNLSA-N	534.657	3.127	0	40	KGAB	
COc1ccc(C(=O)N[C@@H](NC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(Cl)(Cl)Cl)cc1	2129699	OAQRMMADAQQUII-KPHUOKFYSA-N	529.877	3.277	0	40	KGAB	biogenic
CCOC(=O)C1CCN([C@@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	6196857	PBBNKCCHYQLKLS-VWLOTQADSA-N	534.592	3.465	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2OC)cc1	6601422	AESPOZIIHVQGFQ-CYFREDJKSA-N	567.668	3.223	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2cc(OC)ccc2OC)cc1	6973669	KHDDCQADGSDVJI-QHCPKHFHSA-N	553.641	3.297	0	40	KGAB	
CN(c1cccc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1)S(C)(=O)=O	10333982	NTZHCYCIOXISQY-UHFFFAOYSA-N	505.593	3.440	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)S[C@@H](C)C3)CC1	11726667	GSHGUFCGLBYMJD-KRWDZBQOSA-N	502.662	3.279	0	40	KGAB	
CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1	12542074	CUHORDMGXQVWKR-XMMPIXPASA-N	513.641	3.227	0	40	KGAB	
CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)CC1=O	15934919	DQJRTHFUHHFSFG-MOPGFXCFSA-N	515.632	3.221	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1	44947818	ROABEJCBHLZYRW-UHFFFAOYSA-N	521.661	3.048	0	40	KGAB	
COCCN(CCOC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O	67898924	RIMPQGVEKYGCST-PNOUPAOHSA-N	502.696	3.295	0	40	KGAB	biogenic,in-vitro
COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)cc1OC	100277678	UGJPGKUQJZEJMG-FQRUVTKNSA-N	580.667	3.386	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CCNC(=O)CSc3nnnn3-c3cc(C)ccc3C)C2=O)cc(OC)c1OC	103042401	WAXAQHDCLGKTSB-FYJGNVAPSA-N	584.680	3.250	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccccc4)CCN3S(=O)(=O)c3ccccc3)cc2)c1	198318357	BQVMRDXLRNHUDO-GDLZYMKVSA-N	700.817	3.207	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224682345	PIDOKYWLMSUIFL-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2Br)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260707307	BGLXXXNDHBLDHY-QGZVFWFLSA-N	540.480	3.166	0	40	KGAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)C1	260746049	PWMCYVRABYRECO-AJTFRIOCSA-N	581.666	3.388	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260877918	HIQNESLPERDETF-QGZVFWFLSA-N	528.046	3.443	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2ccc(/C=c3\sc4n(c3=O)CCN=4)o2)cc1	408833809	VDTKIDIQZWKHBK-UCQKPKSFSA-N	528.055	3.318	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c2=O)=N1	409116628	JSQGDFPOHKXHNE-MBDQKHHZSA-N	552.008	3.283	0	40	KGAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(OC)c(OC)c3)cc2)cc1OC	409196015	MIXFRRCHEACRLJ-UHFFFAOYSA-N	530.599	3.260	0	40	KGAB	
COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC	409262407	INHFQVNSFNRWJL-JAIQZWGSSA-N	622.437	3.473	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3cc[nH]n3)c(=O)cc1[C@@H](NC(C)=O)CC2	604406215	ZHSUSYZFNGFDBS-FQEVSTJZSA-N	535.601	3.417	0	40	KGAB	biogenic
O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)NCCN1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1	643561298	DTVQOSHJKXTMND-UHFFFAOYSA-N	613.777	3.132	0	40	KGAB	
CN1CCN(C(=O)CCc2ccnn2C)CCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1=O	643581522	KOTROKOAQLZTIO-UHFFFAOYSA-N	524.625	3.394	0	40	KGAB	
CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(C)o1)OCO2	1341875	IESUPVOVOXJBIU-HMILPKGGSA-N	559.579	3.334	0	40	KGAB	
CC(C)(C)[C@@H]1CCc2c(sc3c2-c2nnc(SCC(=O)O)n2-c2nnc(SCC(=O)O)n2-3)C1	2342578	YPBAFKNFFVVBBR-SECBINFHSA-N	506.635	3.394	0	40	KGAB	
CCOC(=O)C(NC(C)=O)(C(=O)OCC)[C@H](C)C(=O)c1ccc(OC)c(OC)c1OCc1ccccc1	5218096	IAIBSMKZDKBURG-QGZVFWFLSA-N	515.559	3.103	0	40	KGAB	
O=c1[nH]c([C@@H]2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)nc2c1nnn2Cc1cccc(Cl)c1	6161842	RRHDOTWVZBTHHM-OAHLLOKOSA-N	519.414	3.438	0	40	KGAB	
COCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCCCC(=O)NCCc1ccc(OC)c(OC)c1)OCO3	8673769	LDNFJNJQWCKMOL-UHFFFAOYSA-N	628.748	3.307	0	40	KGAB	
CCN(C(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1	12542588	HIEKTMDTOVDHKB-GOSISDBHSA-N	504.609	3.113	0	40	KGAB	
CCOC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	38145962	RHNWWYHFBCTZAP-FIPFOOKPSA-N	593.633	3.273	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(Br)c1OCC(=O)OC	97962197	LMGXJGMGXHTHTQ-YBEGLDIGSA-N	527.393	3.058	0	40	KGAB	
CC1(C)CC[C@@]2(C(=O)O)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O	100067595	APTNOIWSCDBIAS-PCHRGASXSA-N	520.707	3.120	0	40	KGAB	biogenic,in-vitro
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccc(F)cc2)cc1OC	100413182	WRRGERKDOPEDMC-HFZDXXHNSA-N	539.560	3.235	0	40	KGAB	
O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	102873253	SDOFLAUIDFBTSJ-UHFFFAOYSA-N	551.996	3.045	0	40	KGAB	
COc1ccc(/C=C2/N=C(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)N(c3ccc(OC(F)F)cc3)C2=O)cc1	103129440	VFEWDVZQWLBOKK-DDLUMYACSA-N	551.593	3.077	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)CCCc4ccccc4)C3)cc2)n1	215904235	ZZKSEIFYTSIFEQ-QFIPXVFZSA-N	557.698	3.199	0	40	KGAB	
COC(=O)c1cn(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c2ccccc12	222587163	YEZDEBGATOBRNF-UHFFFAOYSA-N	512.325	3.139	0	40	KGAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)C1	222624757	PWMCYVRABYRECO-AMGIVPHBSA-N	581.666	3.388	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223645742	YSPDMFJMPBHXDL-JOCHJYFZSA-N	549.690	3.201	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224047181	FNGJKFFEUZOJRD-DEOSSOPVSA-N	503.665	3.227	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224692761	FUONFYZBHUXYDD-SFHVURJKSA-N	539.496	3.004	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224720032	LMHVRAMILLMGDN-NRFANRHFSA-N	543.686	3.398	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCCCC1	226080139	WWLPAFATDSILRT-UHFFFAOYSA-N	577.769	3.470	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H]5Sc6[nH]c(=O)sc6[C@](C)(CC)[C@H]45)[C@H]3C2=O)cc1	245228856	HPNONBOBUBEYER-XHCLMVAISA-N	555.678	3.261	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260949253	JOKDXMIXCXRYLU-RTWAWAEBSA-N	520.671	3.387	0	40	KGAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)cc1OC	408597029	VSMBJBGJRGJFPI-RMKNXTFCSA-N	579.719	3.461	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(C)(=O)=O	408601685	BGRSGNPSRFOIJP-UHFFFAOYSA-N	505.946	3.482	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408836736	UWBARKZKFVBATH-WWFXOLRUSA-N	564.660	3.447	0	40	KGAB	
O=C(O)COc1c(Br)cc(I)cc1/C=c1\sc2nc3ccccc3n2c1=O	408961598	NTLMUIIFBCCLRS-NSIKDUERSA-N	557.163	3.287	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409388102	KESSVACATYWHCL-UUALVTFQSA-N	596.640	3.293	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCCn3ccnc3)c(OC)c2)C[C@](O)(COc2ccc(C)c(C)c2)C1	585282071	XCPUFTVFQNJGRJ-WJOKGBTCSA-N	566.699	3.078	0	40	KGAB	
O=C(CN1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1)N1CCC(Cc2ccccc2)CC1	643555221	WGKXOIQZDVRDOF-HKBQPEDESA-N	519.686	3.460	0	40	KGAB	
O=C1C[C@@H](C(=O)NCCOc2ccc(Cl)cc2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCCC2)N1	643576499	MYWQIHYFFRUCBH-CONSDPRKSA-N	718.251	3.469	0	40	KGAB	
O=C1C[C@@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N1	643580447	KCEXXBHULDYPLZ-FSEITFBQSA-N	793.893	3.238	0	40	KGAB	
NC(=O)CC[C@@H]1NC(=O)C[C@@H](C(=O)NCc2ccccc2)NC(=O)c2ccccc2OCCCCCCCCCCCNC1=O	1615153157	BSTVCZXRHXLHLU-NSOVKSMOSA-N	621.779	3.261	0	40	KGAB	
Cc1c(-n2c(SCn3nnc4ccccc4c3=O)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C	2639392	PARBWMCYWPYZID-UHFFFAOYSA-N	523.578	3.038	0	40	KGAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(OCC)cccc4s3)cc2)CC1	2716637	ICRUUFJIIBLURW-UHFFFAOYSA-N	518.617	3.410	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCN(c4nc5ccccc5s4)CC3)cc2c1	6196817	YFNTZQHEYWZPNA-DEOSSOPVSA-N	546.657	3.081	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)cc1	6973525	LSFTWDNMHWQVPJ-FIPFOOKPSA-N	606.705	3.493	0	40	KGAB	
CCOC(=O)c1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12	9519705	WCRXAZQTELJPNW-UHFFFAOYSA-N	511.600	3.243	0	40	KGAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1	12473552	SJBLYQAFDBIGMY-NRFANRHFSA-N	511.579	3.419	0	40	KGAB	
Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO	97951585	ITQAVBNFIDRIBE-UHFFFAOYSA-N	541.655	3.045	0	40	KGAB	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C@H](Cc3ccccc3)C(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	106362058	TVNRJHJCDOMWKB-LOKOCWPLSA-N	531.602	3.330	0	40	KGAB	biogenic
Cc1ccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)cc2)cc1C	106711311	UYFGGASGTKQLCT-HMAPJEAMSA-N	509.584	3.216	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCCO5)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	150423834	BLRBRAOBLXHYAY-SPUFCTCPSA-N	640.594	3.083	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223427485	KAWQARDMIGNDKX-FQEVSTJZSA-N	507.628	3.322	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223436174	WFCBBIGSRBXMSA-RUZDIDTESA-N	569.655	3.139	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223887181	SHWVMZXQKCIUMO-MRXNPFEDSA-N	511.566	3.346	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)c1	224286142	SBQXULFQEOFWDG-UHFFFAOYSA-N	617.746	3.187	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224432148	WPFRMWKEBLVUIN-NRFANRHFSA-N	503.665	3.268	0	40	KGAB	
COc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224511585	GQLUTAGGGYJGCF-QFIPXVFZSA-N	517.692	3.473	0	40	KGAB	
CSc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1NC(=O)C(C)C	224531918	QOAMLMBGVMFYRM-UHFFFAOYSA-N	540.733	3.048	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	225485220	LDSBDUQBMPUAAZ-UHFFFAOYSA-N	509.625	3.040	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225642505	KWXDRJXQIKQVEJ-INIZCTEOSA-N	558.484	3.473	0	40	KGAB	
O=C(CC1(COc2ccc(F)cc2)CCN(S(=O)(=O)c2c(F)cccc2F)CC1)N1CCOCC1	257294247	QTEXJOGIGULPEM-UHFFFAOYSA-N	512.550	3.203	0	40	KGAB	
CC[C@H]1[C@H](O)CN2CCc3c([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)C[C@@H]1C2	390822410	UPEOTZQSPJAAIM-NQVNSNAUSA-N	824.972	3.373	0	40	KGAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1)Nc1cccc(C(F)(F)F)c1	408574128	CISPHBKSOXNMID-KKSFZXQISA-N	505.493	3.371	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(I)c1O	409017173	FDQIZXBVOQDPCZ-CPNJWEJPSA-N	579.416	3.391	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409031345	ACZKSVOTEXDLAE-WDONWYDGSA-N	571.051	3.402	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	409101954	XIYJGNQCLLEJPG-FJSZTYFPSA-N	595.725	3.456	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409171419	AZGJFFKXYJNXIL-GBIJUZDQSA-N	639.174	3.003	0	40	KGAB	
CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCCc2ccc(OC)c(OC)c2)NC(=O)c2ccccc2OC[C@H](CC(C)C)NC1=O	643565760	MSWRBWHTUUEEAQ-VZCZTYSLSA-N	624.779	3.396	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(Br)cc1	3765930	QGFXAJJQMKVABO-XQJRBFNUSA-N	527.396	3.290	0	40	KGAB	
CCc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3cc4c(cc32)OCO4)cc1	8593228	CDDLJOTYYUFOCZ-UHFFFAOYSA-N	525.521	3.191	0	40	KGAB	
COc1ccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)cc1S(=O)(=O)N1CCOCC1	9062671	ZTUDEEZJPLTNDC-UHFFFAOYSA-N	508.040	3.220	0	40	KGAB	
CCOc1ccccc1NC(=O)CSc1ccc2nnc(CCNC(=O)c3ccc(OC)cc3)n2n1	9578603	JZXZOHSVVQIMMH-UHFFFAOYSA-N	506.588	3.235	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)c(C)c3)cc2)c1	10335856	GZNSBOOXPUBURM-UHFFFAOYSA-N	519.601	3.437	0	40	KGAB	
Cn1c(=O)c2c(SCC(=O)Nc3ccc(Br)cc3)nc(-c3ccc(F)cc3)nc2n(C)c1=O	11758187	SENURVPEABQZSA-UHFFFAOYSA-N	530.379	3.327	0	40	KGAB	
CCN(C(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(OC)cc1)[C@H]1CCS(=O)(=O)C1	12542888	MVSOEFZJNRPXDC-SFHVURJKSA-N	516.645	3.079	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)c(OC)c1	12714643	BMGCODWNPVYOHH-OAQYLSRUSA-N	527.603	3.190	0	40	KGAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)cc1	14358440	HXXLQXWCESFDSO-UHFFFAOYSA-N	521.636	3.026	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)Cc2ccccc2Cl)cc1	59837798	IWPGLRMANOUKFV-UHFFFAOYSA-N	550.102	3.406	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)Cc2ccccc2)c(C)c1	59837838	LJWRSQGMQHWVAL-UHFFFAOYSA-N	543.711	3.369	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1C	59852573	LHWXFKKWQTUZIN-UHFFFAOYSA-N	535.688	3.461	0	40	KGAB	
COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1S(=O)(=O)N1CCOCC1	60028829	MZHSUDACMDJLRU-UHFFFAOYSA-N	606.550	3.203	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)cc1OC	100277360	VIPDNRYOSSRINE-AYWVHJORSA-N	632.649	3.290	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC[C@H]3CCCO3)c3cccs3)n2)cc1OC	100277845	DUESVVRMQGYAOP-CLOONOSVSA-N	566.640	3.077	0	40	KGAB	
O=C(NCCN1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1)C(=O)Nc1ccc(Br)cc1	100999726	YHGCTEMRVHFCCO-UHFFFAOYSA-N	528.234	3.269	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	103669777	AZDNCEYOFMNMSH-ZRSRNVLSSA-N	572.847	3.395	0	40	KGAB	
Cc1ccc(C[C@@]2(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)NC(=O)N(c3ccccc3)C2=O)cc1	136921492	YDSAOZHTEJCPJE-DDFCPOBKSA-N	510.594	3.088	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)c2ccccc2O1	222687884	OZWYFDZFSWHDCJ-DEOSSOPVSA-N	510.568	3.450	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223646026	OLLLUORLGCYEKU-JOCHJYFZSA-N	549.690	3.201	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1	224313186	RVQMKDDOTIUABL-UHFFFAOYSA-N	535.669	3.142	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(Cl)c1Cl	224368759	WINLACLWNGJLRA-UHFFFAOYSA-N	564.513	3.129	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225077523	QIIKBVQEIWBZCO-LEWJYISDSA-N	531.675	3.254	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	225507524	OHOJTBFRMYZOJP-SANMLTNESA-N	507.656	3.456	0	40	KGAB	
Cc1c(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c(=O)n(-c2ccccc2)n1C	225790371	KLITUTKANPTKGO-UHFFFAOYSA-N	504.981	3.042	0	40	KGAB	
CNc1nc(-c2ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c3ccc(OC)c(OC)c3)c2)cs1	226056756	XAWINEDNZKRVNB-UHFFFAOYSA-N	506.606	3.137	0	40	KGAB	
CC(=O)N(c1cc(Cl)c2nc(C)cc(C)c2c1Oc1cccc(C(F)(F)F)c1)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	247932897	RHNMDQHAVPGPHR-WXOQYFMXSA-N	570.948	3.469	0	40	KGAB	biogenic,in-vitro
CCCCCn1c(COc2ccc(C)cc2)nnc1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	248249069	IDHMNZSPRJRTPO-OFGRGEMESA-N	620.725	3.104	0	40	KGAB	
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCN(C(=O)C4CCN(C(=O)OC(C)(C)C)CC4)C3)n2)[nH]n1	257230710	GDNSDWPVGRDQIV-OAQYLSRUSA-N	567.739	3.042	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)Oc3ccccc32)cc1	260838391	ROINKDIGOBQDKJ-CRICUBBOSA-N	510.568	3.300	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260841907	AZZGKDYWRYNJOG-QGZVFWFLSA-N	570.506	3.174	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260994713	QOIMDPGTNBIXCC-RTWAWAEBSA-N	503.665	3.410	0	40	KGAB	
CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408680574	IBSMDCOCVLDFPD-LPYSSPEISA-N	537.572	3.407	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC)cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408824350	ICJOFRPSBORNTJ-RJFKIUDMSA-N	550.633	3.137	0	40	KGAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	409029085	VQGSOLQOWCWEKR-FQEVSTJZSA-N	559.666	3.293	0	40	KGAB	
CC(=O)N1CCN(Cc2cccc(OCCCn3cc(C)cn3)c2)C[C@](O)(COc2ccc(C)cc2)C1	585270943	DUYDQKVIOAFEOB-GDLZYMKVSA-N	506.647	3.443	0	40	KGAB	
CN1CCN(C(=O)c2ccc3c(c2)Cc2cccc(c2)CN(Cc2ccccn2)CCOCCO3)CC1	643579839	FZKXDBXATHIHEN-UHFFFAOYSA-N	500.643	3.471	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC3CCCCC3)c3ccc(C)o3)n2)o1	888399	IVGUHSBFUFZPOT-HYBUGGRVSA-N	510.595	3.341	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)cc1	1828831	RSDBXKANQGGQFU-UHFFFAOYSA-N	512.638	3.314	0	40	KGAB	
Cc1c(NS(=O)(=O)c2ccc3oc4cc(-n5cnnn5)ccc4c3c2)c(=O)n(-c2ccccc2)n1C	12372100	HUGIKIDEHYJUGT-UHFFFAOYSA-N	501.528	3.160	0	40	KGAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1cccn1C	12480361	DVGWQMNICQHLCG-QDPGVEIFSA-N	514.630	3.186	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1	13134775	PDKLSRBQFDJSLP-UHFFFAOYSA-N	528.675	3.095	0	40	KGAB	
COc1cccc(CN2CCN([C@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)c1	22870287	XVWATLRQLRHRPS-LEAFIULHSA-N	543.672	3.226	0	40	KGAB	
CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(C(=O)c4ccco4)CC2)c2sccc23)cc1	33357547	PGLRZZPNRRBDDT-UHFFFAOYSA-N	522.612	3.290	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3F)S(C)(=O)=O)cc2)c1	59887857	YRBCMQYYQKQJCU-UHFFFAOYSA-N	537.591	3.048	0	40	KGAB	
CCOC(=O)C1=C(C)C2[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]21	68581443	GLXXBGZNRWYSIT-RCSCAUKDSA-N	558.587	3.145	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	97962802	UKMVSYFIXMEVOT-NZIPGPCDSA-N	584.698	3.289	0	40	KGAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2c1CCN(CC)C2	97963396	OIBGZFXVUVZNNT-CALCHBBNSA-N	535.688	3.353	0	40	KGAB	
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(=O)N3)cc1	100123905	RYKQVRWHIWLNAI-FQEVSTJZSA-N	513.259	3.281	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222992169	FPTLDZJKBUFEGF-OAQYLSRUSA-N	524.481	3.385	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223073418	HWCHDHOZBJBSAT-IAGOWNOFSA-N	506.024	3.207	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223134279	PLODFGHAQGZYND-VQTJNVASSA-N	549.665	3.475	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223948511	IDGOXYYJNAUCTM-QGZVFWFLSA-N	540.480	3.167	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225400905	KKNIQGAFERTBSK-XMMPIXPASA-N	519.664	3.194	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225466544	ZOZKSNCWZPJJJX-KRWDZBQOSA-N	532.460	3.386	0	40	KGAB	
CC(=O)N[C@H]1[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)C2(C)C)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	255205550	DGJYXRGKFXEUEM-DDZZARPDSA-N	822.046	3.026	0	40	KGAB	biogenic,in-vitro
COc1cccc(S(=O)(=O)N2CCC[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c1	257203800	ARRFLFKLIBMTIB-AREMUKBSSA-N	536.094	3.363	0	40	KGAB	
COc1ccccc1C(=O)N1CCC[C@@H](Cc2nc(Nc3cc(C)n[nH]3)cc(N3CCN(C)CC3)n2)C1	257277582	NYNXKRXXNVXEHC-FQEVSTJZSA-N	504.639	3.107	0	40	KGAB	
CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CN(Cc3cnn(Cc4ccccc4)c3)CCO2)CC1	257330713	XPPHLHZKUSJICM-LJAQVGFWSA-N	538.092	3.399	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260733984	LGACLIFZYHPGGV-GOSISDBHSA-N	554.507	3.474	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	260979808	NVZPPUBRYLDCEV-UGKGYDQZSA-N	519.664	3.192	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	408714688	VJCOOEQMNQMMAU-QGZVFWFLSA-N	576.524	3.195	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)O)c(OC)c4)c(=O)n32)c(OC)c1	408976565	GGBHFALIOOHIJS-DLJDGCESSA-N	615.664	3.363	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1cccc(Br)c1	408987327	WMEBTMFRVZKCMF-HWMPQDOQSA-N	587.448	3.033	0	40	KGAB	
Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CN(C(=O)CCCc3ccncc3)CCO2)ccc1Cl	585285583	LNTVAAWPOKIWOH-MHZLTWQESA-N	516.038	3.292	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(OC)c(OC)c2)cc1	6134438	FCMKHAZJYLCHSS-QHCPKHFHSA-N	555.657	3.400	0	40	KGAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)N2CCC(C)CC2)cc1	6148942	NFTXUSOVKQIMIK-VWLOTQADSA-N	502.575	3.164	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc3ncccc3c2)c1N	6445478	ZCKMEZICBFZNSS-HYBUGGRVSA-N	562.627	3.190	0	40	KGAB	
COc1ccc(C(=O)NC[C@@H](C)NC(=O)c2ccc(OC)c(I)c2)cc1I	8397162	QRBWYJORHDVFNH-LLVKDONJSA-N	594.187	3.461	0	40	KGAB	
O=C(Nc1ccc(N2CCOCC2)cc1)[C@H](c1csnn1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2C1=O	8695968	IHDNUQOZZOXGAS-NDEPHWFRSA-N	596.669	3.380	0	40	KGAB	
COc1ccc(NC(=O)COC(=O)/C=C/C(=O)OCC(=O)Nc2ccc(OC)c(Cl)c2)cc1Cl	8774736	QYIBZXMTOIPDDS-BQYQJAHWSA-N	511.314	3.230	0	40	KGAB	
Cc1ccc([C@@H](C(=O)NCCC(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)o1	12479969	AVRGRYDFQXSJHK-URXFXBBRSA-N	512.586	3.292	0	40	KGAB	
O=C(COn1nnc2ccc(C(F)(F)F)cc21)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	13148174	IOVHJDCXZRXMRT-UHFFFAOYSA-N	517.917	3.345	0	40	KGAB	
CC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	13565601	AATXNXRSNRAQLZ-QFIPXVFZSA-N	511.566	3.031	0	40	KGAB	
COc1cccc(CN2CCN([C@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)c1	22870268	XVWATLRQLRHRPS-LBNVMWSVSA-N	543.672	3.226	0	40	KGAB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@H](C)NC(=O)c3ccccc3Cl)C2=O)cc1OC	33481529	GOWSOKQVMRQFPH-ZXOFLVKFSA-N	517.991	3.328	0	40	KGAB	
Cc1ccc(N(C(=O)[C@H]2N3C(=O)C[C@@H]3S(=O)(=O)C2(C)C)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1	70707694	FHUWNMHGDNWYME-KKUQBAQOSA-N	553.681	3.358	0	40	KGAB	
O=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1CN(CCOCc1ccccc1)CN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O	100795030	QCXZTEQVOHGODQ-ODAXIHTASA-N	546.451	3.456	0	40	KGAB	
CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)C1=O	195528921	QZVBUPIEIKHHGM-BATDWUPUSA-N	560.648	3.200	0	40	KGAB	
C[C@H](C(=O)NCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222777971	RWLUSHHDIBERET-JOCHJYFZSA-N	586.110	3.473	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)cc1	223088217	JPZAIPRWLPTCKZ-FQEVSTJZSA-N	503.665	3.428	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223684491	CPRMOKJWMINXKL-XMMPIXPASA-N	502.681	3.332	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223895118	ASSPZRYBQFAGDE-SFHVURJKSA-N	515.607	3.227	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	224095474	GCRTWJZHXXDROF-FQEVSTJZSA-N	513.660	3.174	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225067069	QOIMDPGTNBIXCC-LEWJYISDSA-N	503.665	3.410	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225650849	WTHNLXHYPDZEOJ-XMSQKQJNSA-N	537.654	3.331	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC)c1ccc2c(c1)OCO2	260860661	POEPUDKNMXOLMX-CQSZACIVSA-N	530.430	3.042	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260996755	QWTJFDRZFUNKBM-HXUWFJFHSA-N	503.665	3.492	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCC)=C(C)N=3)cc1OC	408914839	XZBIYSKQOGZCGX-WWFXOLRUSA-N	610.685	3.156	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408922115	NOADOHKTQMXNLX-KLKBWYFJSA-N	580.659	3.148	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409085663	COANIXYNZNHDAB-ZNQKWNQWSA-N	529.412	3.275	0	40	KGAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)CCN(C)c3ccc(F)cc3)CCO2)ccc1Cl	585286158	NGHJORGUJSXFQV-GDLZYMKVSA-N	561.098	3.455	0	40	KGAB	
CN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	1615159736	OJQUYLYBVKHWDM-SVBPBHIXSA-N	562.711	3.326	0	40	KGAB	
CC(C)C[C@H]1NC(=O)C2(CC=CC[C@@H]3COCC[C@@H]3NC1=O)CCN(CC(=O)Nc1cccc(F)c1)CC2	2037879646	IZYJHIJUZUHVJT-IEZKXTBUSA-N	528.669	3.249	0	40	KGAB	
Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1	8589875	QZLIDEBYPOWTHS-UHFFFAOYSA-N	539.639	3.017	0	40	KGAB	
CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)c1C	12546989	FCRLQKAWXSRRQT-UHFFFAOYSA-N	517.579	3.238	0	40	KGAB	
COc1ccc(CCNC(=S)N(CCN2CCOCC2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1OC	26100346	TXUYLLKULZMPPE-UHFFFAOYSA-N	524.687	3.105	0	40	KGAB	
O=c1c2nnn(Cc3ccc(F)cc3)c2ncn1Cc1nc(-c2ccc(F)c(Br)c2)no1	45971174	SITTXLRLTGPKNR-UHFFFAOYSA-N	500.263	3.175	0	40	KGAB	
COc1ccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1OC	59560490	GZCXSBHZCOUDSI-UHFFFAOYSA-N	505.600	3.102	0	40	KGAB	
COc1ccc(N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	59837560	BDFSCCHRWGBUBN-UHFFFAOYSA-N	617.746	3.399	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCCO3)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1N	100285013	FIUYCXBOZLYSJX-DEOSSOPVSA-N	559.604	3.006	0	40	KGAB	
COC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCOc1ccccc1[C@H]1NC(=S)NC(C)=C1C(=O)OC	100926341	LJHOSNRFWCMFGD-ZRZAMGCNSA-N	568.677	3.034	0	40	KGAB	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1	105379198	VMIFDJOOJYOCCQ-FJWZAKCXSA-N	537.041	3.031	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)c2ccccc2O1	222687950	OZWYFDZFSWHDCJ-XMMPIXPASA-N	510.568	3.450	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223701653	KTCWVVPAGBXPRE-HNNXBMFYSA-N	530.872	3.422	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223760492	QEVBSLOJEUYACA-AREMUKBSSA-N	581.691	3.009	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3ccccc32)cc1	223849007	WPHUUFNAUPCJFW-UUOWRZLLSA-N	514.625	3.232	0	40	KGAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	224076238	FHVIVLQUIYPJGZ-JOCHJYFZSA-N	551.665	3.249	0	40	KGAB	
COc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224449402	CGJVRVBTPUVSDN-NRFANRHFSA-N	533.691	3.440	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225321755	JLPLGXJNOANPBL-LJQANCHMSA-N	526.442	3.472	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3cc(OC)c(OC)c(OC)c3)C2)cc1C	260743020	NJXAJTYBPRHJPZ-IBGZPJMESA-N	506.621	3.089	0	40	KGAB	
COc1cccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260923669	UHLJIWUFBRFSEA-JOCHJYFZSA-N	517.692	3.473	0	40	KGAB	
CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCCn3ccnc3)CC2=O)cc1	408578722	LSAGAISFNFKWSU-QFIPXVFZSA-N	503.603	3.331	0	40	KGAB	
COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1	408965907	JSLSCAQJFWALBN-XYGWBWBKSA-N	586.601	3.340	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccc(C)cc2)c1	409025227	SALPNDRJMALYEH-UHFFFAOYSA-N	567.664	3.281	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)ccc1OCCn1ccnc1C	2037931554	JNEWQODNWYFIBK-LJAQVGFWSA-N	522.646	3.062	0	40	KGAB	
CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	1805274	MNJDRJDVPXLKOQ-UGUGFTGJSA-N	501.608	3.232	0	40	KGAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OCC(=O)O)c4)c(=O)n32)c1	2049546	RYHPEDXHDIYYDB-LKWZWFHSSA-N	555.612	3.346	0	40	KGAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)cc2)n1)[C@H](C(=O)NC1CCCCC1)c1ccco1	6600087	XICXDUJOZAMFLN-VWLOTQADSA-N	524.622	3.387	0	40	KGAB	
Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1	12476864	IIESDBARQOLVTJ-VWNXMTODSA-N	508.598	3.451	0	40	KGAB	
Cc1ccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC2CCCC2)c(C)c1	12709712	MJKIDNHOZTYZEU-WYLSIVMYSA-N	527.643	3.200	0	40	KGAB	
CC(C)CN(C(=O)COC(=O)Cc1cccc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13005800	VXYSGRYGSOLISO-UHFFFAOYSA-N	514.582	3.095	0	40	KGAB	
C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)OCC(=O)N[C@H]3CCCc4ccccc43)ccc2Cl)C[C@@H](C)O1	16044378	KFIUPJFSEHTTRV-YVHKJVDXSA-N	521.035	3.489	0	40	KGAB	
COC(=O)c1cc(Cn2c(=O)cnn([C@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c2=O)ccc1O	79204240	CWNHSUQSRFHNMR-PTZSJIIDSA-N	721.675	3.151	0	40	KGAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(Br)cc4Cl)o3)[C@H]2SC1	101571555	YYPNBPDEMMBTQZ-DYESRHJHSA-N	585.816	3.190	0	40	KGAB	
COc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc(Cl)c1OCC(C)C	103012306	MTCVTGINOTWRGJ-UHFFFAOYSA-N	568.092	3.493	0	40	KGAB	
COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@@H](F)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	106386412	CSSFZSSZXOCCJB-VNNZRSTGSA-N	548.567	3.159	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222596773	PFQIVXLDIKCXEM-FQEVSTJZSA-N	506.024	3.207	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222858225	ZQJSMWUQVMOODN-SANMLTNESA-N	537.682	3.464	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223768669	LGBOFJOMXHYOIT-HHHXNRCGSA-N	570.687	3.223	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223768883	XGHWEHGYTWVVJH-FQEVSTJZSA-N	501.649	3.246	0	40	KGAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224068634	ALBSWRHJNKCSQN-INIZCTEOSA-N	500.448	3.355	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224334557	BLLYMAGUYALNOU-QFIPXVFZSA-N	508.040	3.252	0	40	KGAB	
COc1cc2c(cc1S(=O)(=O)NCCOc1ccc(S(=O)(=O)N3CCCCC3)cc1)CCCC2	224422739	ULGVFLMFLLKEKP-UHFFFAOYSA-N	508.662	3.106	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1	224550442	NLJLGRJQZGOLRT-UHFFFAOYSA-N	518.588	3.014	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	224990131	UZEJSTCKFYQHHV-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccncc4)c(=O)n32)cc1OC	408806051	AJTJAKIOZVHKOM-GJFKPFFXSA-N	512.591	3.286	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC	409006267	ZUCLOWWQADNGJV-UHFFFAOYSA-N	541.645	3.425	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC)c(O)c4)c(=O)n32)cc1	409033974	GPFDFVSBIDWGOZ-XPCGLTFESA-N	508.596	3.300	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@@H]1c1ccccc1	409102542	DFUMVJCMDCDYDT-IYYMRFBLSA-N	504.593	3.333	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1cccc(OC)c1	409111610	CZQCDYAIADYHLI-OKAHBUAWSA-N	551.624	3.291	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1	409388963	FWFGXWJLYALHAR-UHFFFAOYSA-N	503.621	3.116	0	40	KGAB	
COc1ccc(CN2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)cc1Cn1cncn1	643570305	XLYJQHUWXWRBOX-UHFFFAOYSA-N	514.586	3.489	0	40	KGAB	
CO[C@@H](C)C(=O)O[C@@H](C)C(=O)Oc1cc(OC(=O)[C@H](C)OC(=O)[C@@H](C)OC)c2c(=O)c(-c3ccc(OC(=O)[C@@H](C)OC(=O)[C@@H](C)OC)cc3)coc2c1	2061000320	AJWUNYOZATZYPE-HJEMKOJISA-N	744.699	3.076	0	40	KGAB	
CC(C)(C)OC(=O)[C@@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1	6075235	ZQFFLBQVVHIEGI-HSZRJFAPSA-N	541.645	3.276	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)Cn2c(=O)n3nc(-c4cccc(C)c4)nc3c3ccccc32)CC1	8601923	UDBYSOAYBZFCQC-UHFFFAOYSA-N	508.582	3.377	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NCCCOC	8791565	OPGBRKUVCJTXEJ-GFUVIIAASA-N	502.615	3.321	0	40	KGAB	biogenic
COc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)c(I)c1O	16606867	YXQOWWOCOZNFGH-QGZVFWFLSA-N	509.369	3.115	0	40	KGAB	
Cc1cccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c12	19973077	RQVZAHCZECQDBR-RUZDIDTESA-N	515.618	3.214	0	40	KGAB	
CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2cc[n+]([O-])cc2)sc2c1CCN(Cc1ccccc1)C2	25776944	RMPSIYREQXKSGR-QGZVFWFLSA-N	509.584	3.301	0	40	KGAB	
O=C(c1ccc(S(=O)(=O)c2ccc(Br)cc2)o1)N1CCN(CCc2ccccn2)CC1	41154425	IKEYNXZPOVAYAT-UHFFFAOYSA-N	504.406	3.270	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc(C(=O)OC)c1	59834105	KRFRSLKOFUAMSD-QFIPXVFZSA-N	561.012	3.450	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(I)c3)c(=O)n2[C@H]1c1ccccc1	100174479	OKDYSKAZGJQDQV-YMFQVDJJSA-N	560.413	3.412	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	100936000	XBVHITYPUZKQOX-WVWKGNOCSA-N	530.549	3.417	0	40	KGAB	
Cc1c2c(=O)n(-c3nc4ccccc4s3)n(CC(=O)Nc3ccc(Br)cc3)c2cc(=O)n1N1CCOCC1	101378137	NBWKTDBQZPTPSW-UHFFFAOYSA-N	595.479	3.241	0	40	KGAB	
COc1ccc(C2=NN(C(=O)CN3N=N[C@@H]4C(=O)N(c5cccc(F)c5)C(=O)[C@H]43)[C@@H](c3ccco3)C2)cc1OC	102848785	JAKGSZFHAWFAGP-NGXZDTIWSA-N	546.515	3.107	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@H]1c1ccccc1	105500873	CCTKKEXSWVJPBD-WLJFKGHSSA-N	541.423	3.486	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccc(C)cc2)cc1	113634973	RSNSFDWNVOXBDT-UHFFFAOYSA-N	571.721	3.431	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NCc2ccco2)cc1	222946897	SEZKFPKWFPVFKA-FQEVSTJZSA-N	527.643	3.253	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1nc(-c2cccc(Cl)c2)no1	223628989	IUJFUGBVHIBXDQ-UHFFFAOYSA-N	504.996	3.432	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223813590	NPLQRXPKNLNPQY-OAQYLSRUSA-N	507.628	3.324	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCCO2	224163426	OTFYWECXWOYBCM-NRFANRHFSA-N	531.675	3.112	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224530759	DWZIERXHDNXQIZ-QFIPXVFZSA-N	519.664	3.049	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	224888174	WAOQHXZQHCSOII-XMMPIXPASA-N	503.665	3.349	0	40	KGAB	
CN1CCN(C(=O)CC2(COc3ccc(F)cc3)CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1	257230507	GCQDYDMESRGHSA-UHFFFAOYSA-N	524.058	3.493	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	260869488	ATDIZTKNTHYDNC-OFNKIYASSA-N	520.671	3.469	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1OC	408618610	LGBWPPYQVNGNQS-NRFANRHFSA-N	553.637	3.447	0	40	KGAB	
O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408695379	SUIOYBOWPPUIBV-UHFFFAOYSA-N	509.559	3.075	0	40	KGAB	
COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)O)c(Br)c4)c(=O)n32)c1	409016786	JAJXWRIIISMOHD-WNSYTLDPSA-N	631.501	3.430	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409102526	YLNDWKHPXZMNCQ-DBLMTGOPSA-N	593.702	3.063	0	40	KGAB	
COC(=O)c1c(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)sc2c1CCCC2	409116621	KWERNXNJBOJTSH-QFIPXVFZSA-N	603.744	3.116	0	40	KGAB	
CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC	409229339	NOKINILHEUFJDF-WOJGMQOQSA-N	576.400	3.330	0	40	KGAB	
Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CN(C(=O)Cc3noc4ccccc34)CCO2)ccc1Cl	585285539	LFVBVLXPPOWASE-MHZLTWQESA-N	528.005	3.258	0	40	KGAB	
Cc1ccc(C)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1	3302440	MZCCXNDIYZRLJC-UHFFFAOYSA-N	500.617	3.354	0	40	KGAB	
CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1	12636492	MKRITZBVVFCOJZ-DEOSSOPVSA-N	515.632	3.188	0	40	KGAB	
Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)C2=O)cc1	32992692	WFWBIYNKULVCOR-ANSQWYIGSA-N	512.632	3.067	0	40	KGAB	
Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)CSc1nc2c(c(=O)n(Cc3ccccc3Cl)c(=O)n2C)n1C	59677167	QKSWXWAZXICSEC-OFNKIYASSA-N	579.126	3.370	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(C)cc2)c1	59965493	IHQPLJCNAMWTIC-LJQANCHMSA-N	546.667	3.488	0	40	KGAB	
O=C(CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1)Nc1ccc(F)cc1	97985077	TUOLEOUUDCYJAH-UHFFFAOYSA-N	610.693	3.088	0	40	KGAB	
O=C(O)C[C@H](NS(=O)(=O)c1cc(S(=O)(=O)N[C@@H](CC(=O)O)c2ccccc2)c2cccc3c2c1NC3=O)c1ccccc1	97985274	NRAXCCYXGIVKJI-VXKWHMMOSA-N	623.665	3.394	0	40	KGAB	
CCOC(=O)CN1C(=O)[C@@]2(N[C@@H](CCSC)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]32)c2ccccc21	98006112	DPUWIPNZBVVINP-RVSRZYBWSA-N	543.645	3.476	0	40	KGAB	
CC[C@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12	101385798	MRUWBHGTOXJEKG-CVDCTZTESA-N	532.670	3.032	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	139052378	IPAKNUCUTSWTDB-NPHLBUJTSA-N	600.649	3.416	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222380018	VAPOARHAUCDUOI-OAQYLSRUSA-N	537.638	3.125	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	222836777	JHHZQKQPYIAYKU-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223035611	AOKUMHOWUAYBAB-FQEVSTJZSA-N	503.665	3.410	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223038995	RCFHMVYNZNQNTF-NRFANRHFSA-N	524.481	3.385	0	40	KGAB	
CC[C@@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223208899	MLNDSLYEGCUQQF-NSHDSACASA-N	513.450	3.293	0	40	KGAB	
COc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223279117	RWYBZWDKGVZOAR-LJAQVGFWSA-N	515.654	3.326	0	40	KGAB	
COCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223438229	MLTYKWMTYXPMKZ-PMERELPUSA-N	613.708	3.148	0	40	KGAB	
COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1	223477017	GESANRATJVGDRE-UHFFFAOYSA-N	519.439	3.442	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223795142	NKBMWTVHLLYVRV-KRWDZBQOSA-N	526.055	3.067	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223823313	MQKSLFRYTVCBFX-QGZVFWFLSA-N	518.035	3.351	0	40	KGAB	
C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	224333022	RRCZVYLCOSOLHG-INIZCTEOSA-N	564.513	3.128	0	40	KGAB	
CCN1C[C@@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@]34[C@H]2[C@@H](OC)[C@]2(OCO[C@]25C[C@@H](OC)[C@@H]2C[C@@H]3[C@@H]5[C@H]2OC)[C@@H]14	257466092	KOWWOODYPWDWOJ-UOCJQAONSA-N	694.822	3.055	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260773082	IDTYSMTXAKRXKL-HXUWFJFHSA-N	503.665	3.410	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	260900826	DWIFCCOAZCFGQU-HXUWFJFHSA-N	503.665	3.410	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1OC	260939381	NSFSNHJFAZLCLS-GOSISDBHSA-N	584.533	3.422	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261058299	NIYDFSUWVJDOSD-MOPGFXCFSA-N	535.638	3.433	0	40	KGAB	
O=C(CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O)Nc1ccccc1	408962727	TYGYWNDZYIRVIC-HMAPJEAMSA-N	504.568	3.175	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409031343	ACZKSVOTEXDLAE-GLSAMTQTSA-N	571.051	3.402	0	40	KGAB	
O=C(CN1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O)Nc1ccc(I)cc1	409342207	CTUFNHVVNWRHJU-DEDYPNTBSA-N	607.426	3.204	0	40	KGAB	
CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(C)CCCN(C(=O)CC(C)C)c3ccccc3C2)cc1	643554453	JFAYIRZOEUASNG-UHFFFAOYSA-N	528.719	3.271	0	40	KGAB	
O=C1CN(C(=O)CCCn2cccn2)CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](Cc2ccccc2)N1	643559185	PKXQMBAZMWGGOY-DEOSSOPVSA-N	552.075	3.475	0	40	KGAB	
CCN(C(=O)CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)c1cccc(C)c1	2037879735	NALPOZIZCSVNBN-SSEXGKCCSA-N	518.658	3.315	0	40	KGAB	
CCOc1ccc2nc(NC(=S)NC(=O)/C=C/c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1	3304775	HJDSOVXZCGTKAF-BJMVGYQFSA-N	532.669	3.242	0	40	KGAB	
O=S(=O)(Nc1nc2ccccc2nc1N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1)c1ccc(F)cc1	3430610	GNHKPGZYCIXRDV-UHFFFAOYSA-N	581.573	3.498	0	40	KGAB	
CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1	6511820	OUGRCMSHVVADEB-MUUNZHRXSA-N	581.693	3.467	0	40	KGAB	
O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCN(c3ccccn3)CC1)c1cc(Cl)ccc12	8756794	UUOLEQLIFMKUSB-UHFFFAOYSA-N	505.991	3.485	0	40	KGAB	
COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)N2CCOCC2)cc1	12526077	YGZWFXDMQJMXDQ-RUZDIDTESA-N	525.627	3.308	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1OC	12716776	RYYUQIWWNZKNMZ-OAQYLSRUSA-N	515.636	3.026	0	40	KGAB	
CC(C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSCN2C(=O)OC(C)(C)C)CC1)C(=O)O	12886800	CTGNVMNVILHHPU-UXHICEINSA-N	519.664	3.082	0	40	KGAB	biogenic
CCn1cc(S(=O)(=O)N(c2ccccc2-c2ccc(OC)cc2)S(=O)(=O)c2cnn(CC)c2)cn1	14000312	OMQWKUCONXIVCB-UHFFFAOYSA-N	515.617	3.379	0	40	KGAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	19855981	HITWSAHFQGJKCT-UHFFFAOYSA-N	511.600	3.214	0	40	KGAB	
CC(C)(C)S(=O)(=O)c1cnc2nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nn2c1N	20388489	BVYPOYDOVUFWIL-UHFFFAOYSA-N	505.648	3.190	0	40	KGAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(=O)[nH]c1=O	24770219	VLCUNGKRFBGMQT-UHFFFAOYSA-N	527.647	3.047	0	40	KGAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Br)ccc3O)cc2)nc(OC)n1	28467382	OIHLJGNWSOFAOC-UHFFFAOYSA-N	509.338	3.015	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1Br	38753855	UVGATLQBTZKGKO-UHFFFAOYSA-N	513.395	3.158	0	40	KGAB	
COc1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)cc(OC)c1OC	59816722	FHFJGNYFBIPDQX-HXUWFJFHSA-N	547.612	3.319	0	40	KGAB	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4cc(OC)c(OC)c(OC)c4)c(=O)n32)ccc1OC(C)=O	97946245	NSMVCDHKAXARCM-QHZSLAKNSA-N	610.685	3.394	0	40	KGAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)COc2ccc(Cl)cc2Cl)CC1	103010380	QBZCGIOJCBCKFC-UHFFFAOYSA-N	557.500	3.174	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CCNC(=O)C3=NN(c4ccccc4)C(=O)CC3)C2=O)cc(OC)c1OC	103042392	DMVTZKBBXMTJIS-QNGOZBTKSA-N	538.582	3.048	0	40	KGAB	
CCc1sc2nc(SCC(=O)N(CC)[C@H]3CCS(=O)(=O)C3)n(-c3cccc(OC)c3)c(=O)c2c1C	103058399	ULTNFJMWJPRHAT-KRWDZBQOSA-N	535.713	3.454	0	40	KGAB	
CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1	103101643	OEIWWXBPEWFNQK-OAHLLOKOSA-N	525.421	3.216	0	40	KGAB	
CN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CC2)[C@@H]1CCS(=O)(=O)C1	103140799	YJPAQUKHHBOITJ-GDLUXTLDSA-N	506.580	3.230	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222824746	SGFNXPGMGHQQQU-JOCHJYFZSA-N	601.507	3.398	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	222825250	LWLVQLVWJKFBLW-DEOSSOPVSA-N	503.665	3.356	0	40	KGAB	
COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccc(F)cc2)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC	222856323	GIZRJLADMXVAPQ-QHCPKHFHSA-N	643.734	3.019	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223573949	WTCPVJGJGCSFOB-GOSISDBHSA-N	524.481	3.385	0	40	KGAB	
CSc1ccc(S(=O)(=O)NCc2nc(-c3cccc(Cl)c3)no2)cc1C(=O)N1CCOCC1	223610869	NPKSVKRAHGARMO-UHFFFAOYSA-N	509.009	3.063	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223765391	QJIOFVQLAWEBOT-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225460807	MDYPOHAEVYEVBP-KRWDZBQOSA-N	510.454	3.157	0	40	KGAB	
COc1ccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225532398	QHIBINMDDXNGKH-NRFANRHFSA-N	503.665	3.492	0	40	KGAB	
CS(=O)(=O)N[C@@H](CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21)c1ccc(Cl)cc1	225948787	VTWZNPHQZZAWDV-XUZZJYLKSA-N	528.030	3.431	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)c2ccccc2O1	226058962	XPEAWVPZCWNPDV-DEOSSOPVSA-N	540.594	3.175	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260819840	XTFJASOUDYJSRZ-HXUWFJFHSA-N	501.649	3.246	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	260975737	NGENQFWGKSVXHX-LJQANCHMSA-N	519.664	3.110	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)C2)c1	408559577	MPOPWYCYXZRTMQ-LJQANCHMSA-N	522.067	3.415	0	40	KGAB	
O=C(COc1ccc(N2C[C@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1)Nc1ccc(Br)cc1	408580923	RWSRLYNWKZNBQW-IERDGZPVSA-N	516.392	3.115	0	40	KGAB	
Cn1c(=O)n(C)c2cc(NC(=O)CN(c3ccc(I)cc3)S(=O)(=O)c3ccccc3)ccc21	408626811	XMZPGJWGHYDCEC-UHFFFAOYSA-N	576.416	3.316	0	40	KGAB	
COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc(C(=O)OC)c1	408695187	MPOPUTDPFWZNTC-UHFFFAOYSA-N	508.980	3.094	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(SC)c(C(=O)N4CCOCC4)c3)cc2)cc1	408714575	GEGBCVVOVMJGBA-UHFFFAOYSA-N	577.706	3.491	0	40	KGAB	
Cc1ccccc1CSCCNC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	409023418	WCBPVZXCOQQKTC-UHFFFAOYSA-N	518.442	3.415	0	40	KGAB	
O=C(C[C@]1(COc2ccc(F)cc2)CN(C(=O)Cc2c(F)cccc2Cl)CCO1)N1CCOCC1	585286313	YVNBZCJKMWXZJD-RUZDIDTESA-N	508.949	3.086	0	40	KGAB	
O=C1C[C@@H](C(=O)NCCc2ccccc2F)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCCC2)N1	643576506	NMQOWMGNTSSOKF-CONSDPRKSA-N	685.797	3.118	0	40	KGAB	
CC(C)(CNC(=O)[C@@H]1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOc2ccccc2C(=O)N1)c1ccc(F)cc1	643580733	PHORIKDZKCXTJR-IMKBVMFZSA-N	751.856	3.468	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)cc1OC	655916	SYNPAOHZUDDHCE-UHFFFAOYSA-N	536.610	3.336	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@H](C)C(=O)NC3CCCC3)n2)cc1OC	885942	LBMDCBGSVVJTNZ-QGZVFWFLSA-N	527.025	3.487	0	40	KGAB	
O=C(NCCCn1ccnc1)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1	3217938	JTBHOLXTLQNFMP-UHFFFAOYSA-N	551.697	3.428	0	40	KGAB	
COc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1OC	6134446	RDXMATJUZRVCHP-QHCPKHFHSA-N	555.657	3.400	0	40	KGAB	
O=C(COc1ccccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F	12532358	NFHKHZUKEBRGLU-UHFFFAOYSA-N	508.902	3.320	0	40	KGAB	
O=C(CSc1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)s1)Nc1cccc(C(=O)O)c1	30831883	PTNIWDHFTCWINP-UHFFFAOYSA-N	504.571	3.396	0	40	KGAB	
CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	33629365	LVRUKICYGLPKPP-IBGZPJMESA-N	504.012	3.463	0	40	KGAB	
Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C[C@@H]3CCCO3)cc12	57607560	GRVKSSFQNUAKLS-NRFANRHFSA-N	502.575	3.242	0	40	KGAB	
CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=C1C)C2(C)C	77272190	UJFKTEIDORFVQS-XYEQATCPSA-N	714.761	3.157	0	40	KGAB	biogenic,in-vitro
COc1cccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)c5cc(C)c(C)cc5C)CC4)nc3s2)c1	102350423	HVUSHARTHIIHMA-UHFFFAOYSA-N	539.683	3.258	0	40	KGAB	
C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1	103000983	UEPKOWIUYADOIV-CQSZACIVSA-N	531.534	3.082	0	40	KGAB	
NC(=O)c1ccsc1NC(=O)COC(=O)c1cc(S(=O)(=O)NCc2ccco2)c(Cl)cc1Cl	103136433	DPPODWMOEUSUOI-UHFFFAOYSA-N	532.383	3.021	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(=O)(=O)c2ccccc2)c1	139728255	NEGIHBFEAWRVPY-UHFFFAOYSA-N	597.675	3.437	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222590484	BRLJCFICAMYCPD-RBBKRZOGSA-N	503.665	3.226	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223014676	RDRPKRLKXORIDJ-NRFANRHFSA-N	503.665	3.412	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223101886	BZQBMYFOPJQRDN-RUZDIDTESA-N	511.619	3.368	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	223438047	YYXSMYRSYREIJX-NRFANRHFSA-N	503.665	3.412	0	40	KGAB	
CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3cccc(CN4CCCCC4)c3)c2)CC1	224688560	WCUXBDOQUIEHNJ-UHFFFAOYSA-N	505.084	3.192	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224836107	PUTDLEQIIAKUSC-IBGZPJMESA-N	547.649	3.229	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1	225509365	JJJYBJFZBYRHAF-SANMLTNESA-N	507.656	3.401	0	40	KGAB	
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	256006626	VIMWCJCTUPAQBQ-RRYSNUMESA-N	611.624	3.001	0	40	KGAB	in-vitro
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCO2	260908877	PZMBJDYXLVOKTF-HXUWFJFHSA-N	517.648	3.069	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)ccc1OCC(=O)OC(C)C	408604122	SPNZGPSNZXMJSM-JJFYIABZSA-N	542.566	3.472	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	408617607	HIQUOQZREUIAJL-UHFFFAOYSA-N	514.556	3.333	0	40	KGAB	
Cc1ccccc1CSCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	409028167	KRARLAWSDVHPKS-SANMLTNESA-N	573.762	3.108	0	40	KGAB	
CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	409061838	IVLXYHSZNXJADF-UHFFFAOYSA-N	511.604	3.127	0	40	KGAB	
CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OCC	409104214	BVILYJMERAQXDP-FNQVVVRFSA-N	516.366	3.388	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1	409132348	OBHCAFCINUBDIA-DEDYPNTBSA-N	590.452	3.370	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(I)c(OC(C)=O)c(I)c3)C2=O)o1	409399181	IGELRVZHNFELSU-AUWJEWJLSA-N	636.136	3.294	0	40	KGAB	
CC(C)c1ccc(OCCNC(=O)[C@@H]2CCC(=O)N[C@H](Cc3ccccc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)cc1	643579712	BMNOUMBQMJMOHV-XZWHSSHBSA-N	614.743	3.462	0	40	KGAB	
CC(C)CCO[C@@H]1CN(C(=O)c2ccccc2F)CCN(Cc2ccccn2)CCCCOC[C@@H](O)[C@H]1O	643913391	VFRKVCQWUGQLAD-JCYYIGJDSA-N	531.669	3.129	0	40	KGAB	
COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@@H](O)c4ccccc4)CC(=O)N32)cc1	2092615	QJIPBLDBFJECMF-OARDWFSCSA-N	509.562	3.373	0	40	KGAB	biogenic
CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)c2)cc1	3145922	SMGVPGVTZIVCHL-UHFFFAOYSA-N	502.574	3.205	0	40	KGAB	
Cc1c(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)sc2nc(-c3cccs3)cc(C(F)(F)F)c12	3401101	HULJJUNRAWUGOP-UHFFFAOYSA-N	538.529	3.371	0	40	KGAB	
CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1	6195206	CBULVPQPLPTFPB-UHFFFAOYSA-N	510.524	3.418	0	40	KGAB	
COc1cc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc(OC)c1OC	6906376	AVFIDFZCRXBEQY-JOCHJYFZSA-N	559.689	3.425	0	40	KGAB	
CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	12486314	MNRYXZRXYYEKNU-BVAGGSTKSA-N	518.570	3.038	0	40	KGAB	
CCOC(=O)N1CCc2c(sc(NC(=O)CN3CCOCC3)c2C(=O)Nc2cccc(Cl)c2)C1	12628797	IPVPLOJHOJTCIO-UHFFFAOYSA-N	507.012	3.439	0	40	KGAB	
O=C(NC1CCCCC1)[C@H](c1cccs1)N(CCO)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1	12705603	PVBDZLLCXHYSRX-NRFANRHFSA-N	503.028	3.066	0	40	KGAB	
COc1ccc(NC(=O)c2cc(NS(C)(=O)=O)ccc2Cl)cc1S(=O)(=O)N1CCCCC1	20490092	XITKIQPVZPYNAV-UHFFFAOYSA-N	502.014	3.147	0	40	KGAB	
COC(=O)c1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(O)n1	29749729	ZTZGHIHYVPDDFA-UHFFFAOYSA-N	538.401	3.295	0	40	KGAB	
CCOc1cc([C@@H]2CC(=O)N=C3NC=NN32)ccc1OCC(=O)Nc1ccc(Br)cc1C	38201378	IBVRFIHJHVPROC-KRWDZBQOSA-N	500.353	3.350	0	40	KGAB	
O=C(CSc1nc(-c2ccccc2)cs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	44460117	WMLQLDCVNKRNRN-UHFFFAOYSA-N	560.723	3.398	0	40	KGAB	
Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2Cc1c(F)cccc1Cl	56895979	SNLFDNZGDWLQOA-UHFFFAOYSA-N	517.392	3.240	0	40	KGAB	
CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCCOC)=C(C)N=3)c2ccccc21	97947644	DBERJQBRFJDNSQ-FEYWKWKCSA-N	552.052	3.205	0	40	KGAB	
Cc1ccc(NC(=O)Cn2c3cc(=O)n(CCN4CCOCC4)c(C)c3c(=O)n2-c2nc3ccccc3s2)cc1	97948227	CIWIAMLVYLZTPX-UHFFFAOYSA-N	558.664	3.151	0	40	KGAB	
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1	103017098	SJLWIOPXIGFVMX-UHFFFAOYSA-N	562.069	3.365	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)c1	103060542	MKRMHGKFXQUHDN-UHFFFAOYSA-N	528.458	3.360	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	222562410	WNXCEDAJWKUHNP-UHFFFAOYSA-N	515.657	3.438	0	40	KGAB	
C[C@@H](NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)c1ccc2c(c1)OCCO2	222684729	FOMDNOONQLCUTA-OAQYLSRUSA-N	521.639	3.455	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223000354	ZYVPQKADEUAHFC-KRWDZBQOSA-N	510.454	3.077	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223057834	MJDSSPJNFXLUJK-ZWKOTPCHSA-N	538.066	3.209	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223161790	RFQLPPOIMUHLPL-GOSISDBHSA-N	540.082	3.457	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223225005	BPVOYDYDCCEUIF-MHZLTWQESA-N	537.682	3.233	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223754689	BPKNTLCCNJFBSC-AREMUKBSSA-N	553.681	3.246	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224606755	LWIMVFAAXVHOBN-XMMPIXPASA-N	503.665	3.349	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224607034	ISWGXIRJAPGPJP-HSZRJFAPSA-N	533.691	3.358	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224723786	MGBCOHSSSCRIHO-OAHLLOKOSA-N	546.434	3.435	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225113732	SOOVXTGTESVOAB-QFIPXVFZSA-N	503.665	3.493	0	40	KGAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)C1	260734338	HUABPAWLEYHYFU-HRAATJIYSA-N	523.007	3.107	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260773288	IOWBKZUNBKHBAI-QGZVFWFLSA-N	540.082	3.455	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(OC)c1	260810856	UFOVVSJPCYOHMS-GOSISDBHSA-N	535.638	3.085	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(CN(C)S(C)(=O)=O)cc3)cc2)cc1	408705263	ARUNCALRMGIMLN-UHFFFAOYSA-N	547.655	3.295	0	40	KGAB	
O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	408714054	HKXINHXNKYNAID-QFQXNSOFSA-N	535.622	3.332	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409037119	SFDQTSXPWDVLIV-ZXBOYQIHSA-N	682.748	3.089	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@@H]1c1cccs1	409161562	VRVZLQGYXMFTMU-CINCIDGWSA-N	581.716	3.260	0	40	KGAB	
CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(N)=O)c(OCC)c3)C2=O)ccc1Cl	409199584	HTUPNRGCSAUYME-JMIUGGIZSA-N	562.000	3.455	0	40	KGAB	
O=C(c1cnc2ccccc2c1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578483	DIRBGFDBGPLJGK-WUFINQPMSA-N	546.668	3.193	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Sc2cc(Cl)ccc2Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4353114	SZUCOOLVALZRNF-JBDAPHQKSA-N	509.360	3.169	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2cccnc2)[C@H](C(=O)NC2CCCC2)c2c[nH]c3ccccc23)c1N	6475110	PSHPPFHYODHJCS-QFIPXVFZSA-N	517.615	3.143	0	40	KGAB	
CCOC(=O)c1ccc2nc(NC(=O)COC(=O)CCC(=O)Nc3ccccc3C(=O)OC)sc2c1	6599958	IZBVLHIOVDQQCS-UHFFFAOYSA-N	513.528	3.160	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H]2CS[C@]3(c4cccs4)CCC(=O)N23)c1	13138132	AQERWERUNHNVBY-VGSWGCGISA-N	509.675	3.317	0	40	KGAB	
O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1c(Cl)cccc1C(F)(F)F	24772968	AQDIGCNSMMTWJC-UHFFFAOYSA-N	506.886	3.175	0	40	KGAB	
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	59837487	KWLIAMCYJYKKLP-UHFFFAOYSA-N	614.584	3.110	0	40	KGAB	
COc1cc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc2ccccc2)cc2ccccc12	71788420	UQMLGUGORCPCIU-WOVHNISZSA-N	577.682	3.220	0	40	KGAB	
COC(=O)COc1c(I)cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)cc1OC	98046127	CHTNDSMQOZSTMI-HXUWFJFHSA-N	565.364	3.427	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1	100095328	FMLRCHWDZIRTDQ-VWLOTQADSA-N	543.667	3.453	0	40	KGAB	
CCOC(=O)C1=NN(C(=O)Nc2ccc(OC)cc2)[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12	100914101	XGMZKPTXMBDOEP-SJLPKXTDSA-N	504.421	3.039	0	40	KGAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)Nc4ccc5c(c4)OCO5)[C@@H]3C2=O)cc1	101184147	UOCJTMWUBLXYND-YAOOYPAMSA-N	537.528	3.495	0	40	KGAB	
COc1ccc(CNC(=O)CCCn2c(SCC(=O)NCc3ccco3)nc3cc4c(cc3c2=O)OCO4)cc1	102755541	CRMRCSVQYYKBMC-UHFFFAOYSA-N	564.620	3.232	0	40	KGAB	
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)c(OC)c1	103903843	LTSHELXFZMDTKV-SRKIZSPNSA-N	606.495	3.246	0	40	KGAB	
C[C@@H](O)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCOCCO	150345007	OQHHASWHOGRCRC-SSDOTTSWSA-N	627.902	3.440	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@@H](C(=O)OC)Oc4ccccc43)C2)cc1Cl	222605098	KXYLHIPSYRGFQK-ZHRRBRCNSA-N	523.007	3.107	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222866561	IPDSWLQLLSMDBW-QFIPXVFZSA-N	510.056	3.447	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C(=O)NCCCO)c2ccccc2)cc1	223449653	QGTWXDPGLQWRBO-NDEPHWFRSA-N	555.672	3.325	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H](C(=O)NCCO)c2ccccc2)cc1	223522002	XPRRXYMYDFEPQL-PMERELPUSA-N	579.719	3.291	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224067577	MTXRSQWBISEPBL-HSZRJFAPSA-N	513.660	3.378	0	40	KGAB	
CCOc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(=O)(=O)c1ccc(C)cc1	224206397	BXAWRBCCUBOKMV-UHFFFAOYSA-N	575.709	3.035	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225444380	KHHSSKRGJMSGLH-DEOSSOPVSA-N	516.708	3.292	0	40	KGAB	
CC(C)CCN1C(=O)[C@@H]2[C@H](C(=O)NCc3cccs3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccccc1	227140452	YBKMKZAFLQQONP-TZYZLUFDSA-N	507.656	3.268	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261001688	FGUXGVCVNDPVDG-SJORKVTESA-N	568.490	3.276	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	261040282	YOJRCPRZUJNAEQ-RBUKOAKNSA-N	507.628	3.322	0	40	KGAB	
CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408680577	IBSMDCOCVLDFPD-RGTJVVRQSA-N	537.572	3.407	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C\c3cccc(OCC(=O)O)c3)c2=O)=N1	408832568	ZPPUYOWEWZBVLO-IBYCJETLSA-N	543.576	3.476	0	40	KGAB	
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(OCC)c1	408832656	YHZJVBQXDMDZRM-GOWBIRFASA-N	708.527	3.282	0	40	KGAB	
COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)Nc5ccc(Br)cc54)c(=O)n32)c1	409125904	BIKHTVZVLFVHDE-JBCNATCCSA-N	568.449	3.280	0	40	KGAB	
CCN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O	409234295	KMRUCUJCAGVEGN-CXUHLZMHSA-N	522.295	3.490	0	40	KGAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccccc2)ccc1OC(C)=O	409377753	JQWKCZKUPFHDFA-FTJBHMTQSA-N	609.540	3.029	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409388292	LHMJEGQSGBTYPD-NXLSWJSLSA-N	580.062	3.120	0	40	KGAB	
O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCN(c2ccc(F)cc2)CC1	409388486	KBQZPNITSVTTOV-KRWDZBQOSA-N	510.429	3.338	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(I)c(O[C@@H](C)C(=O)OC)c(I)c3)C2=O)o1	409399518	JMJLIBMQTYGQCG-SOOGHKCXSA-N	680.189	3.309	0	40	KGAB	
O=C1NCc2ccccc2OCc2cn(nn2)CCCC12CCN(Cc1ccnc(N3CCCCC3)n1)CC2	643568875	MSJNDDSWTKTIPF-UHFFFAOYSA-N	530.677	3.330	0	40	KGAB	
COc1ccccc1CC(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3	2037885016	PVKBQJDRQUIBQV-OZNIXHKMSA-N	559.707	3.445	0	40	KGAB	
Cc1ccc(C(=O)c2ccc(CC(=O)OCCOCC(=O)OCCOC(=O)COCCOC(=O)Cc3ccc(C(=O)c4ccc(C)cc4)[nH]3)[nH]2)cc1	2061000017	QGKOEEDESKKAIT-UHFFFAOYSA-N	716.740	3.413	0	40	KGAB	
COc1ccc(-c2nnc(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)n2-c2ccccc2)cc1	2642450	KQIWWHHIAMVVSD-UHFFFAOYSA-N	520.615	3.017	0	40	KGAB	
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[nH]c2=O)cc1OC	2712623	GASBKLSMEYKWHN-UHFFFAOYSA-N	523.493	3.371	0	40	KGAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(=O)n5ccccc5nc4s3)cc2)nc(C)n1	2722856	YFJDBADPDZAJDI-UHFFFAOYSA-N	506.569	3.369	0	40	KGAB	
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)Nc1c(F)c(F)c(F)c(F)c1F	3277925	NUVVXYZWGLUARW-UHFFFAOYSA-N	550.487	3.184	0	40	KGAB	
NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1	5706808	RLYNTNHWIYYLPN-MJSOWUPRSA-N	592.696	3.464	0	40	KGAB	
Cn1c(N)c(C(=O)CSc2nnc(Cc3cccc4ccccc34)n2C2CCCCC2)c(=O)n(C)c1=O	12660348	YFJJTVRUBGKCMY-UHFFFAOYSA-N	518.643	3.482	0	40	KGAB	
CN1O[C@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]2[C@@H]1c1coc2ccccc2c1=O	12949864	BEXYXJIGSNKGHN-ZIFCJYIRSA-N	522.867	3.244	0	40	KGAB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)N3CCOCC3)cc2)cc1	13756647	YTDCTZPULGDJFM-PLRJNAJWSA-N	506.580	3.392	0	40	KGAB	
COc1ccc(Cn2nnnc2CN(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	57640459	GXJYTDKPSUJMQB-UHFFFAOYSA-N	514.542	3.138	0	40	KGAB	
COc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1S(=O)(=O)N1CCCCCC1	59852316	JKPFPECOJGHKBR-UHFFFAOYSA-N	549.715	3.365	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)N3CCN(C(=O)c4ccco4)CC3)ccc2C)cc1	97979377	SEIWLEHRNRFADV-HXUWFJFHSA-N	539.610	3.227	0	40	KGAB	
C[C@@H](C(=O)NC(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1	97981524	QWPRRAQQCAMQIJ-AWEZNQCLSA-N	580.343	3.065	0	40	KGAB	
CCN1C(=O)/C(=c2/s/c(=C3\Sc4ccc(OC)cc4N3CC)c(=O)n2CC)N(c2ccccc2)C1=S	100500525	LLTJCRFCCZWFIY-VQINFILPSA-N	538.720	3.398	0	40	KGAB	
CCCCCOc1cccc(C(=O)/N=c2\sc3cc(S(N)(=O)=O)ccc3n2CC(=O)OCC)c1	100877588	HSBYBXKORCOTNG-BZZOAKBMSA-N	505.618	3.223	0	40	KGAB	
COC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	100945940	DXLWYEBSEJTMOQ-ZBFHGGJFSA-N	507.138	3.119	0	40	KGAB	
O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	102915860	UUOYDMMRZOXDDW-UHFFFAOYSA-N	553.438	3.295	0	40	KGAB	
O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)N[C@@H]1CCS(=O)(=O)C1	103063442	PLUILMQTQPTESP-CQSZACIVSA-N	524.089	3.375	0	40	KGAB	
COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1	108928019	NVOLLBQJAUXGQZ-QGZVFWFLSA-N	510.403	3.325	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(C)ccc3C)S(=O)(=O)N(C)C)cc2)c1	113491305	KABSBIJQPLOTKZ-UHFFFAOYSA-N	576.697	3.373	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)(C)C)cc1	222775319	IOSLFUFESSTZNY-IBGZPJMESA-N	506.644	3.079	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)c2ccccc2O1	222787197	RUXUKMHODSFLED-SANMLTNESA-N	536.606	3.483	0	40	KGAB	
COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@@H](Cc2ccccc2)C(=O)NCCO)cc1	223246495	XQRFFPAWHNIBGH-VWLOTQADSA-N	506.599	3.004	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1	224324923	CBGDFAKQAGEVEC-SANMLTNESA-N	606.122	3.276	0	40	KGAB	
CCc1ccc(N(CCCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1	224412589	UVJQMGNHGXJJNY-UHFFFAOYSA-N	551.731	3.165	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224699837	MCTRVYYYZOXYMN-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
COc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccc(C)cc2)cc1	224712068	HYZIYJJQKLOIRI-UHFFFAOYSA-N	523.655	3.348	0	40	KGAB	
O=C(NCc1cccc(CN2CCOCC2)c1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	224732175	SCUZMJSWPZJPQZ-AREMUKBSSA-N	542.057	3.445	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225479536	SCNMJMRBFOHMBA-AWEZNQCLSA-N	516.845	3.032	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225663854	LDUWQLPPHWEOPC-FQEVSTJZSA-N	519.664	3.192	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260977245	NMUXSZRQNKBTGE-UXHICEINSA-N	519.664	3.110	0	40	KGAB	
Cc1ccc(S(=O)(=O)n2cc(C[C@H](NC(=O)OC(C)(C)C)C3(NCC(=O)O)COC3)c3ccccc32)cc1	306145975	XSPWVFXYPDVPQK-QHCPKHFHSA-N	543.642	3.066	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(O)c(I)c4)c(=O)n32)cc1OCC	408934162	LLOPEQBJLFBWSU-PBDXZUMESA-N	606.438	3.126	0	40	KGAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4F)CC3)cc2)cc1OC	409201001	ULHVYVLTJKFGSK-UHFFFAOYSA-N	557.644	3.092	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)ccc1OCC(=O)N1CCOCC1	409201714	PFSVBJCGTSNBGZ-HAHDFKILSA-N	555.609	3.007	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCn3ccnc3C(C)C)cc2)C[C@@](O)(COc2ccc(C)cc2)C1	585279984	IGTYBZJIRFVJCH-HKBQPEDESA-N	550.700	3.495	0	40	KGAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CN(C(=O)CCn3ccnc3C(C)C)CCO2)ccc1Cl	585282928	BUZHADUOEKLSCM-HHHXNRCGSA-N	533.069	3.284	0	40	KGAB	
Cc1nc(CCC(=O)NCCN2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)cc([C@H]2CCCN2S(C)(=O)=O)n1	643561332	FVSMPZFLFCPTEM-SSEXGKCCSA-N	654.878	3.324	0	40	KGAB	
CCOC(=O)C1=c2s/c(=C\c3ccc(C)cc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1	1755390	GOPJXWHWLXBUFC-IURUZKCNSA-N	572.708	3.425	0	40	KGAB	
COc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1	6134573	KRIDLHQTCBDYGG-QFIPXVFZSA-N	525.631	3.392	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCc3ccc(OC)c(OC)c3)cc2c1	6196614	BSFITJULTBDDMT-UHFFFAOYSA-N	512.676	3.425	0	40	KGAB	
COc1ccc(OC)c([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)c1	6924618	MCAKPLZFNCUCSP-QFIPXVFZSA-N	541.605	3.427	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccco2)cc1	6973562	JJJPYNDTCRSVNO-NEKDWFFYSA-N	590.637	3.024	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc(Cl)cc3)[C@@H](C)C(=O)NC(C)(C)C)n2)cc1OC	12476543	VAHCOWJADIRYTQ-HNNXBMFYSA-N	500.987	3.347	0	40	KGAB	
Cc1ccc([C@H](C(=O)NCCC(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)o1	12479988	AVRGRYDFQXSJHK-ZJSXRUAMSA-N	512.586	3.292	0	40	KGAB	
COc1ccccc1CCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1	12522022	LEYBVJCWDHQHRT-UHFFFAOYSA-N	500.665	3.193	0	40	KGAB	
COc1cc(C(=O)N[C@H](CCSC)C(=O)Nc2ccc(N3CCOCC3)cc2)cc(OC)c1OC	13137413	PFJYZIOGFRGIKN-HXUWFJFHSA-N	503.621	3.039	0	40	KGAB	
C[C@@H]1Cc2cc(C(=O)CN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)ccc2N1S(C)(=O)=O	14183088	OMWTVONUXDYGDP-GOSISDBHSA-N	503.580	3.076	0	40	KGAB	
Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1	19940981	WZSRDXJLTAQNQR-GJZUVCINSA-N	517.609	3.361	0	40	KGAB	
Cn1c(N)c(C(=O)CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)c(=O)n(C)c1=O	25423162	CDCYQZXZNGGQHQ-UHFFFAOYSA-N	503.506	3.058	0	40	KGAB	
COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)cc1	33734687	HEMKZHAJLWISPC-KRWDZBQOSA-N	510.403	3.325	0	40	KGAB	
CCOc1ccccc1NC(=O)Cn1c(=O)n(CCCCC(=O)NC2CCCC2)c(=O)c2ccccc21	45898894	QGEBCEAFPYNROJ-UHFFFAOYSA-N	506.603	3.430	0	40	KGAB	
CC[C@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(CC(=O)N(C)c4ccccc4)c(=O)n3c2c1	45943460	ZJKPZKDHIDHFGD-IBGZPJMESA-N	518.618	3.048	0	40	KGAB	
CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(CC)cc2C(=O)N(C)C2CCCCC2)CC1	67336963	YTQVRMFBBQLEJG-UHFFFAOYSA-N	503.669	3.217	0	40	KGAB	
CCn1cc(C(=O)Nc2ccc(N(C)C)cc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338260	VHGPDXARWUXWAJ-UHFFFAOYSA-N	510.664	3.349	0	40	KGAB	
CSc1cccc(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)c1	72332043	DZJWMFVNFOEOLY-UHFFFAOYSA-N	506.584	3.329	0	40	KGAB	
COc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2C)=C(C)N=3)ccc1OCC(N)=O	97986547	IOPUQYSOWMWIKE-ZKZBLMLZSA-N	574.684	3.117	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1cccs1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100378052	OAEUUWUJMJHHCR-NBGIEHNGSA-N	571.652	3.097	0	40	KGAB	
CCN(CC)CCn1c(N)c([C@@H](c2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O	102908511	KKSQQFHYGWGTEY-XMMPIXPASA-N	544.622	3.391	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2Cl)cc1	102999653	UZTJWEYMZLLVIN-UHFFFAOYSA-N	566.057	3.423	0	40	KGAB	
O=C(CSc1nnc2c(Cl)cc(Cl)cn12)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	103066798	OERFPXOTWMKNQG-UHFFFAOYSA-N	536.850	3.441	0	40	KGAB	
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1)NCc1ccco1	103069833	HEEOSMLHEFUKEP-UHFFFAOYSA-N	557.629	3.096	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	103504553	GIZHPJGZTBDXJA-FCKOQQNDSA-N	508.596	3.214	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(I)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	164852883	MFZHFWCVGYUDPR-XSZFBFBBSA-N	643.253	3.487	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O	222867422	MCAQJRUJKSBQJZ-QFIPXVFZSA-N	519.664	3.192	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222914825	OQJCNFPWEPEZBM-AWEZNQCLSA-N	504.411	3.452	0	40	KGAB	
CCc1ccc(CC)c(CNC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c1	223279149	XANBHNBROKCNKD-UHFFFAOYSA-N	500.402	3.498	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SCC(=O)OC)s2)c2ccc(F)cc2)cc1	223433005	QHSFGGBGFWZSTQ-UHFFFAOYSA-N	540.620	3.175	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223593705	MUKDJOUHIMUZCI-HSZRJFAPSA-N	531.675	3.338	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223637737	NCYPHXDQMYJMTG-DEOSSOPVSA-N	502.681	3.332	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCCOc2cccc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223856126	YUMPTMGYPQJMLZ-UHFFFAOYSA-N	544.626	3.420	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223905365	RQGLYUJLLWTGNW-SFHVURJKSA-N	554.507	3.476	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@H](c2ccccc2)N(C)S(C)(=O)=O)cc1OC	224374051	PXYKZRJBKXHXDV-VWLOTQADSA-N	525.627	3.248	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225175266	JVWWXPPGECSXDM-JOCHJYFZSA-N	503.665	3.412	0	40	KGAB	
O=C(NCc1nc(-c2cccc(Br)c2)no1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	225493086	LMRWAADPNZAJSO-UHFFFAOYSA-N	523.384	3.355	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225663895	YLQVPTCUFGSVTE-FQEVSTJZSA-N	519.664	3.192	0	40	KGAB	
CCc1noc(C)c1C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCN(C)CC2)C1	257248302	JDAQMSHFLCHYMX-AVRDEDQJSA-N	533.467	3.382	0	40	KGAB	
CCc1noc(CCC(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)n1	257334838	YHNZCQOISJNJTF-VWLOTQADSA-N	505.015	3.155	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260825646	ZPKNHHJTKKNBCB-HXUWFJFHSA-N	503.665	3.410	0	40	KGAB	
Cc1ccc2c(c1)O[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)CN2S(=O)(=O)c1ccccc1	260919956	DZYCMSNYKCECTJ-HOYKHHGWSA-N	514.625	3.232	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	408611751	REJWIUCLGIZEBK-UHFFFAOYSA-N	514.531	3.229	0	40	KGAB	
O=C(CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCCN1CCOCC1	408621618	NNDBTMVRXCXBOM-UHFFFAOYSA-N	518.438	3.162	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	408989225	SPLOOFAQRIEPNV-PNZYDNNZSA-N	536.606	3.131	0	40	KGAB	
O=C(NC1CCCCC1)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	409026595	TUOLYIZGVMMIAA-NDEPHWFRSA-N	610.758	3.452	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1cccc(Br)c1)c1ccc(I)cc1	409029305	YSBQJNGDFRPMLN-UHFFFAOYSA-N	509.163	3.458	0	40	KGAB	
CCOC(=O)COc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	409039372	QQRCBZOXXJUXDA-QFYGQVNBSA-N	673.140	3.344	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC	409101763	XUVCGVJKUSAXFT-ZMIGGIFCSA-N	505.640	3.429	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2=O)=N1	409150180	AQKIRGUKGZNSND-CCORILLZSA-N	642.734	3.121	0	40	KGAB	
COCC(=O)N1CCN(Cc2cccc(OCCCn3ccnc3C)c2)C[C@@](O)(COc2ccc(C)cc2)C1	585275049	UXLSXKQTXQYHQR-PMERELPUSA-N	536.673	3.070	0	40	KGAB	
CC1(C)NC(=O)N(CCOc2ccc(CN3CCC(O)(COc4cccc(Cl)c4)CC3)cc2)C1=O	585280820	SYRZFSQKOBHDOY-UHFFFAOYSA-N	502.011	3.455	0	40	KGAB	
COCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)c3cn(C)nn3)Cc3ccccc31)N2Cc1ccccc1	643578342	SVLDFGJRDGKPIW-RPBOFIJWSA-N	516.646	3.264	0	40	KGAB	
CCC(=O)CCCCC[C]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](c2cn(OC)c3ccccc23)NC1=O	1560407450	AZBFDGIDABKHPF-RUZQMMQPSA-N	608.760	3.360	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@@H]1c1cccs1	685386	LZNJSWFGALAMJO-SXHIARFNSA-N	560.701	3.342	0	40	KGAB	
O=C(Nc1ccc(I)cc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1	793008	IQFQQMAEDMGYGH-UHFFFAOYSA-N	551.200	3.327	0	40	KGAB	
O=S(=O)(NC[C@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C[C@H]2CCCO2)cc1	933757	OSIFQYGWJHSZFK-WOJBJXKFSA-N	529.080	3.167	0	40	KGAB	
O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(C[C@@H](O)COc2cccc(Br)c2)CC1	2639637	IVNFLQGQWCAKOA-QGZVFWFLSA-N	523.371	3.214	0	40	KGAB	
O=C(OCc1cc(=O)n2cc(Br)ccc2n1)[C@@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12	3377573	DLZGSLUCWGWZRO-JTSKRJEESA-N	518.364	3.230	0	40	KGAB	
CCc1ccc(OCc2nnc(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)n2[C@H](C)c2ccccc2)cc1	16044878	LYIXVBQSIXFVBN-WIYYLYMNSA-N	514.673	3.424	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1	19941179	GHJPBDHCGCXRON-KEKDSOFASA-N	522.023	3.092	0	40	KGAB	
COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	20150754	DPARYAMXKANGKR-TVQWTUMOSA-N	502.498	3.116	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C	20456766	LJXBICGHANAQEC-UHFFFAOYSA-N	521.661	3.215	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccccc4OC)CC3)cc2c1	22866578	CNJWFXZUNUXIKZ-UFHPHHKVSA-N	543.672	3.172	0	40	KGAB	
COC(=O)c1cc(-c2ccc(C)cc2)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)n1	32824441	JKECZBNKCGYWRU-UHFFFAOYSA-N	512.570	3.014	0	40	KGAB	
CCN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1	36321658	JIEYYYGZLRFRIC-ZHALLVOQSA-N	509.024	3.440	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Cl)c3C)S(C)(=O)=O)cc2)n1	60018273	HPVCWHSACPIDAN-UHFFFAOYSA-N	538.051	3.261	0	40	KGAB	
C[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)NCc1ccc(F)cc1	70686723	KAVYWJSWKCWBQV-CPJSRVTESA-N	554.663	3.321	0	40	KGAB	biogenic
CCOC(=O)c1sc(NC(=O)CSc2nnc(Cn3ccc(C)n3)n2C[C@H]2CCCO2)c(C(=O)OCC)c1C	97948514	BQVZGDRJJVSIKH-QGZVFWFLSA-N	576.701	3.464	0	40	KGAB	
COc1ccc(-c2c(C(C)=O)c(C)nc3sc4c(=O)n(-c5ccc(S(N)(=O)=O)cc5)nnc4c23)cc1	98007411	FQGBJAMFMDYVHL-UHFFFAOYSA-N	521.580	3.224	0	40	KGAB	
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)NCc2ccccc2)cc1	100432189	LALNUKIZDNBZFX-VBRITXBVSA-N	595.696	3.420	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223173939	FGUXGVCVNDPVDG-IAGOWNOFSA-N	568.490	3.276	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC	223841531	JDRGKWHMEPCCKS-UHFFFAOYSA-N	553.703	3.136	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224650925	GHEJDXNCUMFQJE-QFIPXVFZSA-N	517.648	3.069	0	40	KGAB	
Cc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224727027	BPGRHPNBZVEZBZ-FQEVSTJZSA-N	511.644	3.396	0	40	KGAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)CN(C)S(=O)(=O)c4ccc(OC)cc4)cc32)cc1	226035330	HTRMJAZHPMPPIV-UHFFFAOYSA-N	509.584	3.166	0	40	KGAB	
CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4cccs4)C[C@H]3C(=O)NC[C@H]1O2	253400123	KRJUVOBQEYCIPO-SDBGCZOPSA-N	582.767	3.442	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)c1	260734068	FVJMDFDFISOXQA-AJTFRIOCSA-N	579.675	3.215	0	40	KGAB	
O=C(NC[C@H]1COc2ccccc2O1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1	260895407	IECPJAYZIHILHV-GAJHUEQPSA-N	500.960	3.253	0	40	KGAB	
COc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4OC)CC3=O)cc2)cc1	408572972	AXHOVMFFKDGOSB-HXUWFJFHSA-N	503.555	3.391	0	40	KGAB	
COc1ccc(C(=O)COC(=O)[C@@H](CC(N)=O)N2C(=O)[C@@H]3[C@@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1	408651605	GYJFBBKCNIJVPK-DHCZFOMYSA-N	607.446	3.258	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)cc1	408660767	VGFFCMDBYZJHSO-HSZRJFAPSA-N	543.576	3.057	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)ccc4O)c(=O)n32)cc1OCC	408932241	BQYXBOOEHZLKER-ZAAFRKLLSA-N	514.987	3.175	0	40	KGAB	
CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)C1=O	409196991	ZDRZJNXEUBAJAC-LZYBPNLTSA-N	516.366	3.389	0	40	KGAB	
O=C(O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br	409211984	PADYLHMNUVRGES-VIZOYTHASA-N	571.153	3.346	0	40	KGAB	
Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)[C@@H](C)n2nccc2C)CC1	2037883982	LUSYICORNGOSBY-JOCHJYFZSA-N	509.651	3.169	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	630906	HOJHCFATFLZVEO-FCKOQQNDSA-N	508.596	3.214	0	40	KGAB	
COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2	3347746	XLKBJSXJKOLVSA-HHHXNRCGSA-N	538.622	3.285	0	40	KGAB	
CCOC(=O)c1nnn(-c2nonc2N)c1CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1	3668789	UFRQKLUNSJJBBG-UHFFFAOYSA-N	528.558	3.043	0	40	KGAB	
CC(C)(C)NC(=O)CN(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc2ccccc12	6074355	OESCXUOATHTLDL-QNGWXLTQSA-N	523.611	3.204	0	40	KGAB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(O)cc2)c1	6134521	PNOMGMCIPQVUDJ-QFIPXVFZSA-N	541.630	3.097	0	40	KGAB	
CCOC(=O)CN(C(=O)Cn1nnc(-c2ccc(OC)cc2)n1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1	6546288	LCNJRQSXIVEREO-AREMUKBSSA-N	552.607	3.070	0	40	KGAB	
NS(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2Cl)c1	15978570	FVFYXALBVIXJFT-UHFFFAOYSA-N	500.989	3.417	0	40	KGAB	
C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)OCC(=O)N[C@@H]3CCCc4ccccc43)ccc2Cl)C[C@@H](C)O1	16044376	KFIUPJFSEHTTRV-DRSNIGMVSA-N	521.035	3.489	0	40	KGAB	
COc1ccc(OC)c(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)c1	20005514	WWKVILKWLVZBOW-OAQYLSRUSA-N	500.573	3.249	0	40	KGAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCc3ccccc3C2)cc1	20080818	ZXNCMJQDYYTRPP-HHHXNRCGSA-N	522.565	3.448	0	40	KGAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccccc1-n1ccnc1	20112166	DAGVYKGZGMYCOW-UHFFFAOYSA-N	522.558	3.294	0	40	KGAB	
C/C=C/c1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c(OC)c1	23080069	NVVBLOBQTNWYFU-ZZXKWVIFSA-N	515.632	3.367	0	40	KGAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=C(C(=O)OCC)[C@@H]1c1ccc(Br)cc1	33358274	NFYDNBABJOZHST-CWDSQJGSSA-N	634.346	3.465	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2)cc1	59837389	FYLKHXSLHRGXKT-UHFFFAOYSA-N	541.695	3.287	0	40	KGAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59837492	VTQDUQALCAWYKS-UHFFFAOYSA-N	545.658	3.118	0	40	KGAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(C)o2)cc1	100284043	UPZQCWOWBMURMT-HSZRJFAPSA-N	533.610	3.434	0	40	KGAB	
COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]3[C@H]3c4ccccc4C=NN32)cc1	100959801	FPVBIUUXEHHGPU-XDZVQPMWSA-N	509.518	3.228	0	40	KGAB	
COc1ccc(C(c2c(O)nc(O)n(-c3ccccc3)c2=O)c2c(O)nc(O)n(-c3ccccc3)c2=O)cc1CN1CCCC1	102879205	XHKMLLFLQGHKHX-UHFFFAOYSA-N	609.639	3.385	0	40	KGAB	
CCCn1nnc(NC(=S)NC(=O)c2cc(I)cc(I)c2Br)n1	150481241	PZYJGQMBWFCPGF-UHFFFAOYSA-N	621.040	3.182	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223299562	VBQPDIGSZYKMGK-LJQANCHMSA-N	546.473	3.330	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	224002815	JMRGODQDUOHCIY-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224036348	ZEEGUBZINIOWEO-INIZCTEOSA-N	524.039	3.167	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224334504	BLLYMAGUYALNOU-JOCHJYFZSA-N	508.040	3.252	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1	224432314	OEWMNTJWUXYJFN-GDLZYMKVSA-N	581.716	3.291	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224585319	UDMQUKUBMSARJU-HSZRJFAPSA-N	531.675	3.336	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1OC	224810445	VWNMMVJMNDOMQV-UHFFFAOYSA-N	525.627	3.077	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	225531632	IJNBKLUXXPCMBI-GOSISDBHSA-N	509.625	3.040	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(C)n[nH]2)C2CCCCC2)cc1Cl	226051711	FAOULXGQBZYNTK-UHFFFAOYSA-N	502.062	3.007	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1Cl	226061781	VAJXSIQCZWIVBN-VWLOTQADSA-N	558.056	3.470	0	40	KGAB	
CCn1cc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)c(C)n1	257300396	RUCTWWBBBIBCJM-AVRDEDQJSA-N	519.440	3.133	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	261011703	SKYCMYDKJWFUNQ-GOSISDBHSA-N	505.612	3.076	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	261038666	YGAPAPOTZOXJPJ-AVRDEDQJSA-N	507.628	3.322	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccc(I)cc1	408618638	KVIMNCKSYZBKKA-UHFFFAOYSA-N	541.411	3.322	0	40	KGAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)c1	408704401	MXVLPAKCDUVFNY-SFHVURJKSA-N	545.639	3.360	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1OCC	408738864	PKFWQQSAOREATB-IBYCJETLSA-N	566.632	3.059	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCCn3ccnc3C)c(OC)c2)C[C@](O)(COc2ccc(F)c(F)c2)C1	585274720	MMSDOFISAUWEAY-SSEXGKCCSA-N	588.652	3.048	0	40	KGAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)Cc2ccccc21	643555169	VESAKWDXHQCCMI-SANMLTNESA-N	552.691	3.339	0	40	KGAB	
Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(C)c3cc2c1-c1ccccc1	2119531	GJUFXIITYGUKQK-FQEVSTJZSA-N	505.527	3.383	0	40	KGAB	biogenic
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4ccccc4)c(=O)n32)ccc1OC(C)=O	2671657	PHCCBSNVMMECBS-PLQXQRLBSA-N	520.607	3.368	0	40	KGAB	
COc1cccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2CCC(=O)NCc2ccc3c(c2)OCO3)OCO4)c1	2975589	BMFINRQEMHINJK-UHFFFAOYSA-N	590.614	3.300	0	40	KGAB	
COc1ccccc1-n1c(CNC(=O)c2cccc(F)c2)nnc1SCC(=O)Nc1nnc(C)s1	9404193	DQVXNTXBQHMMGD-UHFFFAOYSA-N	513.580	3.236	0	40	KGAB	
Cc1cc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nccc4C)cc3)CC2)ccc1Br	14135913	RQWIIRLUMXUXFP-UHFFFAOYSA-N	503.422	3.398	0	40	KGAB	
Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)c1	20492592	SUUOTHSVDDAGRU-SFHVURJKSA-N	502.618	3.292	0	40	KGAB	
O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NCCCN1CCOCC1	20567882	VLXRBGRYAQNPMQ-UHFFFAOYSA-N	519.973	3.393	0	40	KGAB	
Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3OC(C)C)C2=O)cc1	38140330	ZGEKSBBSWYGBNC-MHZLTWQESA-N	542.658	3.363	0	40	KGAB	
COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCCc3ccc(OC)c(OC)c3)[C@H](O)[C@H]2[C@@H]1C	67898967	AQBNSGVPJGHWIP-GIRBUKKDSA-N	518.695	3.343	0	40	KGAB	biogenic,in-vitro
O=C(CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[nH]1)NCCCc1ccccc1	101273290	LPDUSLOVGIWXHX-UHFFFAOYSA-N	522.446	3.206	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222508642	FPZGATQIQDOKGS-CQSZACIVSA-N	516.845	3.032	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222798472	SMJLJZYIPZEYDL-AWEZNQCLSA-N	535.972	3.297	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223129721	SZFZJBZMDZXERX-MSOLQXFVSA-N	503.596	3.082	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223135379	GOMHNFGKYDSLFH-HXUWFJFHSA-N	524.039	3.168	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223256043	ZLGGIFKUYRXZAA-HSZRJFAPSA-N	520.671	3.469	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223772165	VNKASNNNKYRJFS-HXUWFJFHSA-N	506.024	3.208	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223937719	FBCCTWXENYDXMG-HNNXBMFYSA-N	546.473	3.330	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224344722	BAFUWWIRWDLNMT-HXUWFJFHSA-N	506.024	3.208	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224964363	MQILQNAWSDFJQY-OAHLLOKOSA-N	544.457	3.432	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225479709	AXXQQKVLAULTOY-AWEZNQCLSA-N	561.296	3.141	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225586818	DDBCGIDDUKXKAU-SFHVURJKSA-N	521.611	3.043	0	40	KGAB	
COc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225663936	KWIUNHBSJPUMNB-FQEVSTJZSA-N	519.664	3.192	0	40	KGAB	
CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@@]2(C)[C@@H]1[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@H]3[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C	256113426	RAQNTCRNSXYLAH-XRMHNYPYSA-N	638.883	3.296	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	260773250	INMUXZXBRWXMCG-HXUWFJFHSA-N	531.675	3.254	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(OC)c(OC)c3)Oc3cc(C)ccc32)cc1	260841728	CBEYCGPYCLXVOK-RUZDIDTESA-N	512.584	3.294	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408821910	AHNVFCIXZVEUPK-PRWBYUBPSA-N	560.413	3.417	0	40	KGAB	
COC(=O)COc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1Br	409066552	OZNCDJXHJSCUJS-UGZWPXFQSA-N	537.182	3.361	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	409165195	UPATWLOGCXHFQB-WUPADAKPSA-N	709.619	3.392	0	40	KGAB	
O=C1C[C@@H](C(=O)NC2CCCCC2)NC(=O)c2ccccc2OCCCCCCNC(=O)[C@H](Cc2ccccc2)N1	1615161371	VETYXPIXTVFQHE-SVBPBHIXSA-N	562.711	3.421	0	40	KGAB	
COc1nc(N)nc(Nc2cc(S(N)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)n1	1848349772	BAQOPDGRUNKWLM-KRWDZBQOSA-N	592.972	3.425	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(F)F)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	997625	IVOBPAZOPKGVFW-CNSVBDKNSA-N	500.523	3.408	0	40	KGAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Br)s1	3379856	GOTMGEXEOJOZEN-UHFFFAOYSA-N	530.418	3.109	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2OC)cc1	6601685	AESPOZIIHVQGFQ-YADARESESA-N	567.668	3.223	0	40	KGAB	
Cc1cccc(C(=O)Oc2ccc(C(c3c(O)[nH]c(=S)[nH]c3=O)c3c(O)[nH]c(=S)[nH]c3=O)cc2)c1	8437451	BGEGCGLCWRNBID-UHFFFAOYSA-N	510.553	3.297	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1	9530092	JOZIDBBUTPYTAG-ICSRJNTNSA-N	510.037	3.461	0	40	KGAB	
COc1cc(C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3)cs2)ccc1OCC(=O)N1CCOCC1	12540069	BYVRCKIDKVIERE-UHFFFAOYSA-N	510.572	3.267	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(SC)cc1	59418521	LPNPECHGWIXYIO-CVGPFBNFSA-N	508.621	3.446	0	40	KGAB	
COc1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)cc(OC)c1OC	59816727	FHFJGNYFBIPDQX-FQEVSTJZSA-N	547.612	3.319	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc4ccccc34)S(C)(=O)=O)cc2)n1	59852593	MHARQLAAVOABFI-UHFFFAOYSA-N	525.612	3.144	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	60015822	JALFKKMTDADSSX-UHFFFAOYSA-N	529.640	3.314	0	40	KGAB	
CCCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	97951186	LGEZRCIJZUAOPJ-SBXHHDGASA-N	531.634	3.322	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2F)[C@H](C(=O)NC[C@@H]2CCCO2)c2c[nH]c3ccccc23)c1N	100325844	YHOXROHCWXUGBI-FPTDNZKUSA-N	536.589	3.128	0	40	KGAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1	101389623	DGDAPPUTKJLXKK-YTEUAAESSA-N	537.551	3.433	0	40	KGAB	
CCCC[C@@H](C(=O)N1CCOCCOCCN(C(=O)[C@H](CCCC)N2C(=O)c3ccccc3C2=O)CCOCC1)N1C(=O)c2ccccc2C1=O	150477389	NHDNAOFDQGXEKJ-ACHIHNKUSA-N	704.821	3.417	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	222831548	WMIQGHDBZYQOLW-HXUWFJFHSA-N	555.653	3.071	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222869550	HMVMEGVZMOWGQL-QFIPXVFZSA-N	540.082	3.455	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223208883	RJGJMAHGYITKIQ-GOSISDBHSA-N	540.082	3.457	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223319352	ZPEAXOPJJNQKPW-LJQANCHMSA-N	533.453	3.299	0	40	KGAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223483468	NNVVHNLMPMDNTC-NRFANRHFSA-N	524.481	3.119	0	40	KGAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224754300	IMMXVVJCYZIETR-SANMLTNESA-N	565.692	3.389	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225470284	DVAKWYVQLZXVGR-IFMALSPDSA-N	503.665	3.492	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225663273	GBLAIYISODJNHM-NRFANRHFSA-N	503.665	3.492	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225723689	WNYLJRLGPXTPSQ-DZFGPLHGSA-N	518.452	3.280	0	40	KGAB	
C[C@@H]1C[C@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@@H]1[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	253534172	BTPYUWOBZFGKAI-CIYKAHKQSA-N	620.824	3.121	0	40	KGAB	biogenic,in-vitro
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260868647	DNLFVIITRDNIJJ-OAQYLSRUSA-N	503.665	3.268	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)S(C)(=O)=O)c1	408547318	IJMOTUYGXQHIKA-UHFFFAOYSA-N	515.613	3.403	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(Br)cc1	408628270	VSYVIDUJXBFBTJ-UHFFFAOYSA-N	517.405	3.179	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Cl)c(C(=O)O)c3)c(=O)n2[C@H]1c1cccs1	408877442	ROZKCQJBXSOKIH-FJJYYWMZSA-N	503.989	3.233	0	40	KGAB	
Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)cc1	409157927	WXGBPHGYLLVHOD-HXUWFJFHSA-N	501.539	3.411	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1OC(C)=O	409275291	TXLMZRQXXQGHGZ-HMAPJEAMSA-N	511.556	3.132	0	40	KGAB	
COc1cccc(NC(=O)[C@H](OC(=O)c2cccc(OC)c2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409379838	AAIBMAKTTPYDBA-DHIUTWEWSA-N	523.494	3.187	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCCn3cc(C)cn3)c(OC)c2)C[C@@](O)(COc2ccc(C)cc2)C1	585280473	ODZOKMFHPNZZAX-HKBQPEDESA-N	566.699	3.078	0	40	KGAB	
C[C@H]1COCCCCC2(CCN(C(=O)c3csc(Cc4ccccc4)n3)CC2)C(=O)N[C@@H](C)C(=O)N1	643564175	SBHHRRSWXZVSDC-PMACEKPBSA-N	512.676	3.166	0	40	KGAB	
COCCN1CCN(C(=O)c2ccc3c(c2)CN(C2CCOCC2)CCCCCCCN3C(C)=O)CC1	643575084	FQRPKWXZZADCHU-UHFFFAOYSA-N	514.711	3.389	0	40	KGAB	
CC(C)CCN1CCOCCOc2ccc(C(=O)N3CCN(S(C)(=O)=O)CC3)cc2Cc2cccc(c2)C1	643580240	RWMAWJMELAUYHB-UHFFFAOYSA-N	543.730	3.252	0	40	KGAB	
NS(=O)(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1	906166	RMGMKQATJLPYDV-MHZLTWQESA-N	546.653	3.302	0	40	KGAB	
CC(C)Cn1c(N)c(C(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)c(=O)n(C)c1=O	2642448	XBPOUCLBUHQOMD-UHFFFAOYSA-N	508.579	3.147	0	40	KGAB	
COc1ccccc1CNC(=O)C[C@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O	2968513	VLPPQRJDMMLCRB-JOCHJYFZSA-N	552.616	3.302	0	40	KGAB	
CCOC(=O)CNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1	6546993	PMXUSTNXQQRMFU-QFIPXVFZSA-N	541.605	3.154	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6631738	ONHQHVHFTPJGMR-FQEVSTJZSA-N	512.636	3.285	0	40	KGAB	
CCCCCN(C(=O)COC(=O)Cc1c(C)nc2ccccc2c1C)c1c(N)n(CCCC)c(=O)[nH]c1=O	12528149	NBDFEQPWFAZEDD-UHFFFAOYSA-N	523.634	3.393	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1	12709018	GHJPBDHCGCXRON-GEFOQTLXSA-N	522.023	3.092	0	40	KGAB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1	17466475	NDDHPYYLANCAQN-QGZVFWFLSA-N	526.567	3.111	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2)cc1	20239341	ZLYGUBZKQQSJRF-UHFFFAOYSA-N	506.584	3.327	0	40	KGAB	
CS(=O)(=O)CC[C@@H](C(=O)Nc1cccc(-c2cnc3ccccc3n2)c1)N1C(=O)c2ccccc2C1=O	24605445	ZRDWPRBMNMIEOY-DEOSSOPVSA-N	514.563	3.335	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCN(C)C3)cc1	25227790	SKXHORDXZCSNEQ-UHFFFAOYSA-N	510.616	3.049	0	40	KGAB	
COc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	38145943	BOFRRLYYRJWJBL-NEKDWFFYSA-N	565.623	3.101	0	40	KGAB	
Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59852008	ZDSGMHVMJLZMOJ-UHFFFAOYSA-N	563.742	3.476	0	40	KGAB	
CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)CCO1	70700720	MEUGPRHUNMHHIM-HLVADBJNSA-N	643.774	3.053	0	40	KGAB	biogenic
CCCCOC(=O)c1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)cc1	71328416	ZZEHYLAUBDBJTD-UHFFFAOYSA-N	519.514	3.387	0	40	KGAB	
CCOC(=O)c1ccc(COC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1	98046229	ZLTHPBCLMWWTOG-IBGZPJMESA-N	542.393	3.313	0	40	KGAB	
O=c1nc2n(c(O)c1[C@@H](c1ccc(OCc3ccccc3)cc1)c1c(O)nc3n(c1=O)CCS3)CCS2	102503993	XLICQKQNUSRDHZ-SFHVURJKSA-N	534.619	3.182	0	40	KGAB	
COCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)N2CCN(c4ccccc4)CC2)cc1)OCO3	102755926	GJRAYMLLUOGDTJ-UHFFFAOYSA-N	629.739	3.381	0	40	KGAB	
C[C@H](C(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O)N1C(=O)[C@H]2CCCC[C@H]2C1=O	102913972	MTVRNILPOZADTJ-XWIAVFTESA-N	505.980	3.349	0	40	KGAB	
CCCCCn1c(COc2ccc(C)cc2)nnc1S[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	103063787	IDHMNZSPRJRTPO-PLPYLBSESA-N	620.725	3.104	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	105500843	QRKYFRAHLIVWQX-VLOXRPPESA-N	571.449	3.495	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)cc2)cc1	222699689	HEZGVRHLCYCPMF-UHFFFAOYSA-N	533.628	3.072	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222844840	IDPKIRSQIVYLOW-AWEZNQCLSA-N	535.972	3.297	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223285834	NKGCLPJQWSTNJU-QHCPKHFHSA-N	503.665	3.492	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223396820	MBEWLZMYJDMQES-VWLOTQADSA-N	569.680	3.461	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223672001	QCPGRRZZOXRJJL-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224047117	FNGJKFFEUZOJRD-XMMPIXPASA-N	503.665	3.227	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224479125	IDGPHXNCJSGCKD-NRFANRHFSA-N	533.691	3.440	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224671347	FLHQDIAFWCYDMJ-FQEVSTJZSA-N	511.644	3.478	0	40	KGAB	
COc1cccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1	225155711	VXBFQFAZIBSYDH-UHFFFAOYSA-N	503.389	3.463	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)c1	227142677	OIAMYOZQFUGTDR-RWZIALJFSA-N	521.639	3.227	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260809542	RZGMHBFRLNGAEG-OAQYLSRUSA-N	573.712	3.489	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	260986129	OZTKAPDBLLVAIV-MBSDFSHPSA-N	507.628	3.322	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	261028026	WTOGXQJOKYPBGN-RTWAWAEBSA-N	503.665	3.428	0	40	KGAB	
CCOc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccncc4)c(=O)n32)ccc1O	408821234	FBDGBZGXRYMYMT-GJFKPFFXSA-N	512.591	3.373	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408939146	IAYVPZRJKLBTMN-VMOHIOPYSA-N	514.987	3.087	0	40	KGAB	
COC(=O)c1c(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)sc2c1CCCC2	409111565	JJKANDXVLMYNPT-UHFFFAOYSA-N	548.424	3.423	0	40	KGAB	
O=C(c1ccc2ncccc2c1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578934	MGUKPJZSZSDJPT-WUFINQPMSA-N	546.668	3.193	0	40	KGAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(OC)cc2)cc1	6134229	SARLCEVLHDUHKP-HSZRJFAPSA-N	539.658	3.387	0	40	KGAB	
CCOC(=O)CN(C(=O)Cn1nnc(-c2ccc(OC)cc2)n1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1	6546206	LCNJRQSXIVEREO-SANMLTNESA-N	552.607	3.070	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(Cl)cc2)cc1	6973678	MJVVTMLIMWZLSZ-RXVVDRJESA-N	544.033	3.170	0	40	KGAB	
CCc1ccc(NC(=O)COC(=O)CCc2nc3cc(S(=O)(=O)N(CC)CC)ccc3n2C)cc1	8686213	ZUIYBBWLZJYODI-UHFFFAOYSA-N	500.621	3.281	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)C)cc1Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3	12547066	GDWFPTKHYYNGTH-UHFFFAOYSA-N	503.650	3.015	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1	16194834	UBTWDJUVFJWQQX-UHFFFAOYSA-N	506.577	3.119	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccc(F)cc2)cc1	22369909	IWTLHULVEMKLLA-KRWDZBQOSA-N	520.604	3.311	0	40	KGAB	
Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)c1	59851834	XRBZRJRSBSSDPZ-UHFFFAOYSA-N	543.667	3.276	0	40	KGAB	
CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)n(CCOC)c12	60135533	BSLRJZYKYMAXSH-SDORMZKBSA-N	533.672	3.287	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc1OC	100309765	DJZQKAPAEMETBW-NTKDMRAZSA-N	567.668	3.142	0	40	KGAB	
CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](c4nc(O)c5nnn(Cc6ccc(F)cc6)c5n4)C3)cc2)CC1	100447240	PORJTPIJUKIKBK-OAQYLSRUSA-N	629.740	3.103	0	40	KGAB	
CCOC(=O)C1=C(COC(=O)CSc2nnc(-c3ccco3)n2CC)NC(=O)N[C@H]1c1ccc(OC)cc1	103123299	QOCQJMJADLDHSW-NRFANRHFSA-N	541.586	3.073	0	40	KGAB	
c1ccc2c(c1)OCCOCCOCCOCCOCCOCCOCCOCCOc1ccccc1O2	112979460	QLGKRFNFTASAEG-UHFFFAOYSA-N	536.618	3.366	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1cccc(C(F)(F)F)c1	215921745	AFWYMBNYWTXBKL-UHFFFAOYSA-N	528.534	3.306	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	215938831	LESWXCYNPOECAJ-UHFFFAOYSA-N	567.649	3.428	0	40	KGAB	
CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	216466158	NEKKCKBROAXPBR-UHFFFAOYSA-N	537.623	3.496	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222475319	KHGOXSAUDKIGJR-JOCHJYFZSA-N	519.664	3.110	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222517547	MOASXSFNXQATLU-IBGZPJMESA-N	558.056	3.470	0	40	KGAB	
COCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222811898	JOCQAHUHSUIEBX-IBGZPJMESA-N	536.094	3.283	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@H](C)C(=O)NCc2ccncc2)cc1	222966040	MBFKBPVMGWLKHU-OAQYLSRUSA-N	550.681	3.197	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223026320	JCPZKBPYFAKKLP-OAHLLOKOSA-N	530.872	3.276	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223175172	SQCSMEJTVAQYMR-RTBURBONSA-N	553.523	3.394	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223383701	ZJIXIPLHLADJKZ-IBGZPJMESA-N	506.024	3.207	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223485297	UVPHEPDAOKOKBB-HXUWFJFHSA-N	519.664	3.194	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224367045	DJNHPXIQIXKJER-HXUWFJFHSA-N	528.444	3.298	0	40	KGAB	
Cc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)S(C)(=O)=O)cc1C	224447370	CHZQQYRKXHTXIC-UHFFFAOYSA-N	601.747	3.099	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224586285	RGSIETQEQHMYKU-HSZRJFAPSA-N	513.660	3.499	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCCC1	224691843	ZNUWQYPBSYKKST-FQEVSTJZSA-N	529.659	3.356	0	40	KGAB	
Cc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225513307	YEANEOZBBODKOM-NRFANRHFSA-N	531.675	3.254	0	40	KGAB	
CCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCN(c3ccccc3)CC2)n1	225883034	QFUQOMPPQCGRDG-UHFFFAOYSA-N	502.692	3.436	0	40	KGAB	
Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)n2C)cc1	409137549	XBRGGWVAOKTYGS-AWEZNQCLSA-N	512.661	3.385	0	40	KGAB	
O=C(O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1I	409213071	OERAOEFRJFYVGG-VIZOYTHASA-N	618.153	3.188	0	40	KGAB	
COc1cccc(C(=O)O[C@H](C(=O)Nc2cc(OC)ccc2OC)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409370880	VERWVNWVYQBSEL-BJKOFHAPSA-N	553.520	3.195	0	40	KGAB	
COc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCc2ccccc2)cc1OC	1414671	JSSQHAUZULZHMR-JLPGSUDCSA-N	562.648	3.400	0	40	KGAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(Cl)cc3Cl)c2=O)=C(C(N)=O)[C@H]1c1ccc(Cl)cc1Cl	1828170	USSGOPPJKCFBRJ-UGIZUQJLSA-N	585.296	3.476	0	40	KGAB	
COc1ccccc1-n1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)nc2ccccc2c1=O	3362788	OKHMOLBJTCURLM-UHFFFAOYSA-N	524.624	3.375	0	40	KGAB	
COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C(=O)N1	3985508	FFXFCSQUTLDLAR-VWLOTQADSA-N	557.598	3.479	0	40	KGAB	
CC[C@@H](C(=O)NCCC(C)C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1c(OC)cccc1OC	6631830	CGDQNXUBJJELMR-FQEVSTJZSA-N	512.586	3.471	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(CCCO)[C@@H](C(=O)NCCC(C)C)c3ccc(Cl)cc3)n2)cc1	12479697	JTTAFAVAOSNPDZ-XMMPIXPASA-N	513.042	3.417	0	40	KGAB	
COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1OC	12486794	UCFWMCHBBQOXSV-QFQXNSOFSA-N	521.570	3.096	0	40	KGAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C(C)C)N3C(=O)c4ccccc4C3=O)cc2)nc(C)n1	38216469	AJTQUMGOIPECIF-JOCHJYFZSA-N	507.572	3.154	0	40	KGAB	
O=C(OC[C@H]1O[C@@H](n2ncc(Cl)nc2=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1	70665168	FSALUYDNLZJSHA-DDKRZIBASA-N	575.961	3.497	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1)c1ccc2c(c1)OCO2	112236680	XTIFIJBODWUJFA-UHFFFAOYSA-N	547.611	3.020	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	222520327	LJHNDWSFVSCBGC-FDDCHVKYSA-N	507.628	3.322	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222584789	PMXHMUWSVIJULR-QFIPXVFZSA-N	509.072	3.285	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222914302	FRNXVGMZTAAHID-SFHVURJKSA-N	513.582	3.457	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223434511	AXDORLVVPDVDEW-XMMPIXPASA-N	555.628	3.097	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224003410	KKYOQVWADIIQPY-HXUWFJFHSA-N	519.664	3.194	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224045901	HGCOZAAHAWWLDP-QGZVFWFLSA-N	511.591	3.073	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224224409	RZHSYVHTSHCNPJ-DEOSSOPVSA-N	543.686	3.398	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	225029509	BGHJCOBCFNMYIS-IBGZPJMESA-N	507.628	3.324	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225158682	PXDSYRPXSZMMLE-SFHVURJKSA-N	527.062	3.426	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225188962	XOUWGVIDEWPHRR-IBGZPJMESA-N	535.638	3.434	0	40	KGAB	
COc1ccc(N(CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl	226057407	DBTSSWJAVXXAEV-UHFFFAOYSA-N	596.127	3.264	0	40	KGAB	
COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CCN(Cc5cccc(Cl)c5)C[C@H]4C(=O)NC[C@H]2O3)nn1	253404515	RBUJPAPOHAWMGZ-DXLYGPJMSA-N	609.127	3.092	0	40	KGAB	
O=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cc3c(cc2Cl)OCCO3)C1)N1CCOCC1	257262244	LKRYWDLYKZXEGG-AREMUKBSSA-N	551.061	3.210	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	261038768	YHKNFUBUXLCOTQ-NHCUHLMSSA-N	503.665	3.492	0	40	KGAB	
CCOC(=O)c1sc(NC(=O)CN2CCC(C(=O)O)(c3ccccc3)CC2)c(C(=O)OCC)c1C	408547681	LEVJCKXHXCRMMY-UHFFFAOYSA-N	502.589	3.467	0	40	KGAB	
CCCC[C@H](C(=O)OCC(=O)Nc1cc(C)on1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	408677425	AOSMJSANIXBQBO-ZRVAORSPSA-N	527.577	3.916	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1	408695788	ZKHYDYJUPAGMQX-SFHVURJKSA-N	511.691	3.352	0	40	KGAB	
O=C(O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1I	409015880	CDXSMBYFXGJWDJ-DEDYPNTBSA-N	607.426	3.140	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)Nc4cccc(F)c4)c(OC)c3)C2=O)o1	409397942	AFUZOOUORWQWHR-OCKHKDLRSA-N	553.499	3.333	0	40	KGAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(Cl)cc2)CCC(=O)N(C)CCCC(=O)N(C)CC(=O)N1	643571578	FERGIJGJPYNOFA-LSYYVWMOSA-N	672.223	3.034	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)cc1	1346520	OEDOGXSOGIHOKJ-UHFFFAOYSA-N	503.009	3.450	0	40	KGAB	
Cc1c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12	2157003	FVVJDJCKYCXHRL-NRFANRHFSA-N	505.527	3.465	0	40	KGAB	biogenic
CCn1c(SCC(=O)Nc2ccccc2OC(F)F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	6147761	YNECDRTUIWFVCH-UHFFFAOYSA-N	526.587	3.409	0	40	KGAB	
O=c1nc(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)[nH]c2c1nnn2Cc1c(Cl)cccc1Cl	6161811	FEYVBKDOQZZQSZ-UHFFFAOYSA-N	577.450	3.209	0	40	KGAB	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1cccc(Cl)c1Cl	8692828	ZYRXEUSFTYPCKB-FQEVSTJZSA-N	517.387	3.249	0	40	KGAB	
COc1cc(C(=O)NCCOC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc(OC)c1OC	12569833	LBORWKSEXXCHDL-UHFFFAOYSA-N	514.556	3.100	0	40	KGAB	
COc1ccc(OC)c([C@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1	13029861	ZZAPOSPGAHKECN-JIPXPUAJSA-N	521.618	3.256	0	40	KGAB	
COc1cc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3Cl)CC2)cc(OC)c1	13085516	UQOHJGROMLPFFO-HSZRJFAPSA-N	502.999	3.217	0	40	KGAB	
CCCOc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3ccc(N4CCCC4=O)cc3)C2=O)cc1OCCC	14162025	PEXGLSMVFFXPRJ-UHFFFAOYSA-N	522.558	3.325	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C(=O)N1CCC(C)CC1	14401074	XEZBIIHAHVWFTC-UHFFFAOYSA-N	521.661	3.153	0	40	KGAB	
COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)N(CCN3CCOCC3)C2=S)cc1	19809271	SZQBFWYBAQLIIN-NRFANRHFSA-N	503.024	3.012	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C(=O)Nc4ccccc4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1	33939857	FTBHQZYJJZPFRR-ZDLZGESPSA-N	501.583	3.488	0	40	KGAB	
CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	38151099	LUZLBCIQVAOQOX-UHFFFAOYSA-N	528.581	3.186	0	40	KGAB	
COc1ccc(OC)c(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccs5)sc4n3)CC2)c1	41077439	VZKVABREULJHEV-UHFFFAOYSA-N	512.617	3.246	0	40	KGAB	
CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1	72103918	XJDPEKPJJPOLGT-UHFFFAOYSA-N	536.654	3.307	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ncc(Cl)c(Cl)c3Cl)CC2)c(C)c1	95567656	UFZNHPCVUFWZQM-UHFFFAOYSA-N	520.822	3.349	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1	97947627	KKXHDPRNCZFBDH-YXDQGSNCSA-N	629.485	3.420	0	40	KGAB	
CN1C(=O)N[C@@H](c2ccc(O)cc2)C2=C1CN(c1ccc(N3CC4=C(C3=O)[C@@H](c3ccc(O)cc3)NC(=O)N4C)cc1)C2=O	98007084	CTBXRKCFBZGCOB-HNRBIFIRSA-N	592.612	3.092	0	40	KGAB	
COc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335084	FPPPNCUGGAERBV-DCFHFQCYSA-N	563.611	3.115	0	40	KGAB	
COc1ccc(-c2nnc3nn(CC(=O)c4ccc5c(c4)OCCO5)c(=O)n3c2-c2ccc(OC)cc2)cc1	100483624	FOPRDTSBEGFUCK-UHFFFAOYSA-N	525.521	3.291	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1C(=O)N1CCCCC1	216295060	BYLZMHRCOLZJEB-UHFFFAOYSA-N	530.628	3.318	0	40	KGAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCCNc1ccnc2cc(Cl)ccc12	222893174	AZRILOUHOOODHX-UHFFFAOYSA-N	517.051	3.460	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223510816	BOCXRADGHBQDMN-OAQYLSRUSA-N	561.701	3.346	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCC2)c1	223806068	ICSNOPLWXCLKJO-FQEVSTJZSA-N	518.655	3.223	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224326169	OWKKZJNFNXREEI-HXUWFJFHSA-N	526.055	3.067	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccccc3OC)Oc3cc(C)ccc32)cc1	224519399	VYHQIVYJNKCNIR-VWLOTQADSA-N	512.584	3.164	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	224887935	HODLVAYZDWOBJS-QHCPKHFHSA-N	503.665	3.349	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260790078	NDAJTDWHVDBFHZ-HXUWFJFHSA-N	501.649	3.327	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	261120962	ZGHQLHKUNZFDON-MSOLQXFVSA-N	540.082	3.455	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1	408912942	IMXHQXWUEJYYPP-UHFFFAOYSA-N	530.466	3.059	0	40	KGAB	
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409066536	VWEYIXAHYYWBGS-UHFFFAOYSA-N	517.623	3.222	0	40	KGAB	
O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccncc1)CC2=O)NCCN1CCCC1	514287349	VYCDBSFZXBWETR-UHJOWHAZSA-N	531.701	3.099	0	40	KGAB	
O=C(O)c1ccc(CN2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(C5CCCC5)ccc4C(=O)N3)CC[C@@H]2O)cc1	514287549	KLNWJHRFYYZACC-MBFGAFETSA-N	591.705	3.223	0	40	KGAB	
COCC(=O)N1CCCN(C)CCN(C(=O)c2cc(-c3ccc(OC)cc3)nn2C)Cc2ccccc21	643554527	KZGCYBWYKYDGBD-UHFFFAOYSA-N	505.619	3.053	0	40	KGAB	
CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCOc2ccc(Cl)cc2)NC(=O)c2ccccc2OC[C@H](CC(C)C)NC1=O	643566266	WAEAOTDWOXUDJQ-RZVQSFSYSA-N	601.144	3.478	0	40	KGAB	
CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C[C@@H]2CCCO2)cc1	918365	LDWVSCUZBRQWPK-NRFANRHFSA-N	500.573	3.083	0	40	KGAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1ccc(O)cc1	6134222	XPGBRAOSBIHLCL-OAQYLSRUSA-N	511.604	3.089	0	40	KGAB	
CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCc1ccc(OC)cc1)OCO3	8673582	JNXZVYZRRYBVQA-UHFFFAOYSA-N	540.642	3.239	0	40	KGAB	
COc1ccc(CC(=O)NCCn2ncc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)cc1OC	9016457	DRNOKVWWKBJSQH-UHFFFAOYSA-N	515.492	3.036	0	40	KGAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C	10041384	AEJMIQNERPONEV-RIBQSRIRSA-N	501.653	3.432	0	40	KGAB	
CCOC(=O)c1c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)sc2c1CC[C@@H](C)C2	13145333	RQAUTJGJCOTERM-OAHLLOKOSA-N	522.645	3.331	0	40	KGAB	
CC(=O)Nc1ccc(NC[C@H](O)COc2ccc(OC[C@H](O)CNc3ccc(NC(C)=O)cc3)cc2)cc1	13563677	HJPKSWSLWQPCFQ-WMPKNSHKSA-N	522.602	3.307	0	40	KGAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	19856193	IJZPFXWVSVPASM-UHFFFAOYSA-N	511.600	3.214	0	40	KGAB	
CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N(C)CC(=O)Nc1ccccc1Br	72139751	TTXXGAGIGDNZDT-LJQANCHMSA-N	528.494	3.255	0	40	KGAB	
COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2F)cc1	100377992	JQTUDIRLVBKSRB-RBISFHTESA-N	595.649	3.044	0	40	KGAB	
COC(=O)C1=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2C(N)=C(C(N)=O)[C@H]1c1ccc(Cl)cc1Cl	102783520	WKOPIJSFVNRKCX-OBHDYHNASA-N	571.269	3.086	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc5c4=O)cc3)CC2)cc1OCC	102854843	DPANKOKZRBARAE-UHFFFAOYSA-N	562.648	3.330	0	40	KGAB	
CC(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C)oc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170591483	VPFJKBXPAREIHK-NWNWEPNVSA-N	640.594	3.002	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	222449086	LHACHRSDNCUPEI-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222670250	FEKIKHCNHNZFLJ-HXUWFJFHSA-N	531.675	3.336	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223397291	KVVVBDWZBUNTIV-OAQYLSRUSA-N	540.480	3.086	0	40	KGAB	
COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(OC)c(C(=O)N4CCCCC4)c3)n2)cc1OC	223594421	APQLCTQYAOAXIG-UHFFFAOYSA-N	530.603	3.209	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224719741	JMJASTBNFOCMJM-GOSISDBHSA-N	524.481	3.467	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224754989	GAUWRKUHTWLQPZ-SFHVURJKSA-N	510.056	3.367	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	225357902	GLGOHPWDQSGGKS-LEWJYISDSA-N	503.665	3.410	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	225540391	PLUVYFIIFXAFPO-SANMLTNESA-N	565.692	3.308	0	40	KGAB	
CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CN(C(=O)c3cccc(Cl)c3)CCO2)CC1	257229993	GAGXEMDIWOPREH-RUZDIDTESA-N	506.430	3.448	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	260979563	NUPXYINPFJSFAQ-OALUTQOASA-N	509.072	3.285	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC	409107625	SQBAFAOSIDVCJK-XOYGFPHKSA-N	633.508	3.431	0	40	KGAB	
COc1ccc(NC(=O)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)O)nn1	409383228	VCJSNVVGSGUTRT-MOPGFXCFSA-N	601.412	3.997	0	40	KGAB	
COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)c2noc(C)c2Cn2nc(C)cc2C)Cc2ccccc21	643558542	PMKVUUCRAUXZAV-UHFFFAOYSA-N	578.714	3.351	0	40	KGAB	
CCn1nc(C(=O)N2CCCCN(C)C(=O)[C@H](CCCN(C)C(C)=O)N(C)C(=O)c3ccccc3OCCC2)cc1C	643560414	XTOWYIBFPIGFGF-MHZLTWQESA-N	582.746	3.074	0	40	KGAB	
CC(C)CNC(=O)[C@@H]1CCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCCCCCCOc2ccccc2C(=O)N1	1615160609	QFHBSZNECACFKK-SVBPBHIXSA-N	564.727	3.476	0	40	KGAB	
O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nc(N3CCCCC3)nc(N3CCCCC3)n2)CC1	724641	SCOKIPCKARCMIW-UHFFFAOYSA-N	506.076	3.017	0	40	KGAB	
Cc1cc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CCC(=O)NCc4ccc(F)cc4)C(=O)N23)[nH]n1	2967251	IXYAXAQXGSFNHH-FQEVSTJZSA-N	533.589	3.284	0	40	KGAB	
COC(=O)CC[C@@H](NC(=O)[C@@H](CCCCN)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OC	5460872	SGEILDBGNWFJCW-DNQXCXABSA-N	571.627	3.071	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc3ncccc3c2)c1N	6444612	DNJWLNURNRCFLN-AUSIDOKSSA-N	548.600	3.195	0	40	KGAB	
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)c1ccccc1	8449431	YYEFGQNTJCSVBT-DHGRSWDVSA-N	560.647	3.014	0	40	KGAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(F)cc(F)cc4s3)cc2)CC1	9416967	UHBMGEVQBVVSFE-UHFFFAOYSA-N	510.544	3.290	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NCCC(C)C)N(CCOC)C(=O)Cn2nnc3ccccc32)cc1OC	13030693	RPNFAKKULDTWAT-AREMUKBSSA-N	511.623	3.217	0	40	KGAB	
COc1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1S(=O)(=O)N1CCOCC1	13037750	PVTABVMLDGCERJ-UHFFFAOYSA-N	519.583	3.216	0	40	KGAB	
Cn1c(=O)n(C)c2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)Cc4c(Cl)cccc4Cl)C3)ccc21	26110761	ZTPGDHFTJJPOPK-CQSZACIVSA-N	511.431	3.364	0	40	KGAB	
CCc1cccc(NC(=O)Cn2nc3n(CC(C)C)c(=O)c4ccc(C(=O)NCC(C)C)cc4n3c2=O)c1	45943441	UNOIUKYHGKWDBY-UHFFFAOYSA-N	518.618	3.054	0	40	KGAB	
CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccc(OC)cc3)[nH]c2=O)cc1	46016384	BBSVSUWVHKTSKT-UHFFFAOYSA-N	501.630	3.362	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	59984594	AOHQBWYNKIAFKG-GOSISDBHSA-N	592.692	3.197	0	40	KGAB	
CCc1c2c(nc3ccc(OC(=O)N4CC[C@H](N5CCCCC5)C[C@@H]4O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	67665092	DDBHYRUFETXXKP-NMDYXQMHSA-N	602.688	3.410	0	40	KGAB	in-vitro
CCCCCn1c(COc2ccccc2C)nnc1S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	70712224	KSTCYVLCPQMALH-LZEBPPIWSA-N	620.725	3.104	0	40	KGAB	biogenic
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCSc1nc2ccccc2s1	97957498	APQHFKLCKAJUPD-UHFFFAOYSA-N	533.683	3.148	0	40	KGAB	
CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CCCN3C[C@H](C(=O)Nc4ccc(OCC)cc4)CC3=O)C2)cc1	100099779	ZJDISKQFICPMIC-OYRHEFFESA-N	536.629	3.148	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)n1	215917914	ZLLRKTCIIBTCRF-UHFFFAOYSA-N	544.442	3.297	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	216401207	UVASUAZZEUEECN-UHFFFAOYSA-N	588.546	3.325	0	40	KGAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223483342	JSFXXFHVOGYDOZ-VWLOTQADSA-N	569.655	3.388	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223601091	PMFSOEUFCNSFJU-HSZRJFAPSA-N	519.664	3.192	0	40	KGAB	
CC[C@@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223882264	LQBGKYMWOPQAKQ-LIRRHRJNSA-N	503.042	3.174	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224231085	OLWJHPZVTFBMKU-SFHVURJKSA-N	527.062	3.281	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCCO2	224266576	WEOVMHLZXNHLHG-IBGZPJMESA-N	552.093	3.457	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	224531622	SRGIPUFJGQPDAE-NRFANRHFSA-N	510.056	3.367	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224723447	YFHWPIBNERZQII-GOSISDBHSA-N	539.496	3.004	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225484747	DGJYPGNELHJKCT-OAHLLOKOSA-N	575.323	3.449	0	40	KGAB	
CN1CCN(C(=O)CC2(COc3ccccc3)CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CC1	257235380	GXPAEHRPYVDQIF-UHFFFAOYSA-N	550.519	3.463	0	40	KGAB	
Cc1n[nH]c(C)c1CCC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCN(C)CC2)C1	257284510	PCYJSUJOCKEFEL-RDPSFJRHSA-N	502.059	3.073	0	40	KGAB	
CCCOC(=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	408684408	JXXLKCSLAUODPC-XZUXRINTSA-N	502.523	3.360	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408984966	JMFYABDHFJFUOC-VFHYMGCCSA-N	550.633	3.139	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409036114	KQBMCTZJQUVWDQ-VZFFITARSA-N	722.554	3.371	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(F)cc1	409116397	KDRCKFCOWVLMQB-HQMFNGAOSA-N	542.386	3.022	0	40	KGAB	
COc1cc([C@H](CC(=O)NCCc2nnc(-c3ccccc3O)o2)c2oc(C)cc(=O)c2O)ccc1O	524730562	NKMNOOQDFIOIDK-KRWDZBQOSA-N	507.499	3.005	0	40	KGAB	biogenic
O=C1NC2(CCOc3cc(-c4cccnc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(C(=O)Nc1cccc(Cl)c1)CC2	1548890486	QEJJBWXTJIVKCM-RPBOFIJWSA-N	626.135	3.491	0	40	KGAB	
O=C1N[C@H]2CCN(C(=O)Cc3nnc(O)c4ccccc34)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037879870	VAKFKQNSBZFNAN-PZFKOMAXSA-N	597.716	3.086	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@H]1c1cccs1	707483	LTQINUYSWPSMNB-FJJYYWMZSA-N	505.415	3.328	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	2305190	MTPDPHNFEVQQTL-GJISQHIDSA-N	537.638	3.399	0	40	KGAB	
COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	3359189	AEEUNYVMLYZVQL-UHFFFAOYSA-N	584.658	3.477	0	40	KGAB	
COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC1CCCC1)c1ccncc1	6281370	MTNSHXBIMXJASV-RUZDIDTESA-N	515.574	3.478	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3OC)c(=O)n2[C@@H]1c1ccc(Cl)cc1	6488469	FXELUPJXMBMZBR-UBXANZILSA-N	529.014	3.478	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	8438694	CIESUSJKKUIXOI-PNZYDNNZSA-N	538.622	3.223	0	40	KGAB	
Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(C)CC2)c(C)c1	12538191	SCLWRDVAOVOAAS-UHFFFAOYSA-N	500.665	3.247	0	40	KGAB	
Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	13135933	ZGEOWEWSDVSJQN-UHFFFAOYSA-N	519.963	3.120	0	40	KGAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2nnc(NCc3ccccc3)s2)c(=O)[nH]c1=O	13527258	HYNPOTJAWUFRCO-UHFFFAOYSA-N	517.681	3.164	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccccc4)CC3)cc2c1	19940650	BPEBUEULCZNWMG-MUUNZHRXSA-N	521.625	3.479	0	40	KGAB	
Cc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2cc1C	19940768	XJQLVNSXZZOSNK-XMMPIXPASA-N	501.591	3.387	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)cc2)n1	20488218	BICRBTPTKCEVML-UHFFFAOYSA-N	515.617	3.130	0	40	KGAB	
C[C@H](Oc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1	32999699	QENPSLSKCXLACY-IBGZPJMESA-N	504.628	3.158	0	40	KGAB	
O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(Cl)c2)CC1)Nc1cc(Cl)cc(Cl)c1	59781066	OSHBZMKNZIIIQM-NRFANRHFSA-N	538.863	3.125	0	40	KGAB	
COc1cc(NC(=O)[C@@H]2Oc3cc(C)oc(=O)c3[C@@H]2c2cc(OC)c3c(c2OC)OCO3)cc(OC)c1OC	100256532	GMPZUPGISGELAF-YADARESESA-N	541.509	3.252	0	40	KGAB	
O=C(CSc1nc2ccc(NC(=O)CSc3nnnn3-c3ccccc3)cc2s1)NC[C@@H]1CCCO1	103765479	KFTHFPMLYKAPEH-KRWDZBQOSA-N	541.684	3.390	0	40	KGAB	
COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)S(C)(=O)=O	140033956	YXPADVXNMMXLIB-HNNXBMFYSA-N	539.035	3.338	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222634339	PSECYGYQUUFTQN-HSZRJFAPSA-N	505.612	3.126	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCSCc1cccc(Cl)c1	223272023	QPDYJGQZFFDCAT-UHFFFAOYSA-N	513.081	3.352	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)c2ccccc2)cc1	223538489	SGPZPQHACBSHGM-GDLZYMKVSA-N	583.707	3.033	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	225217188	WVQYJOLXCRTLAJ-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1OC	225664206	IPYSMEMWKNEKNP-SFHVURJKSA-N	540.082	3.313	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226084519	QNPJLLCDIXXDKW-UHFFFAOYSA-N	543.667	3.010	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3cccc(CN4CCOCC4)c3)Oc3ccccc32)cc1	260894991	HEVXQFRUVZBPRU-HHHXNRCGSA-N	521.639	3.100	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	260971985	MOPHQTVYLSMXJA-VQTJNVASSA-N	519.664	3.192	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1	408679593	OITDXYRNJYROSM-UHFFFAOYSA-N	507.678	3.206	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409091068	STUZZIHRIAVVDG-RPISRQAYSA-N	594.671	3.364	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)cc(OC)c3OCC(=O)OC(C)C)C2=O)o1	409399820	NBNGEVIMSWAIGM-PXNMLYILSA-N	551.346	3.261	0	40	KGAB	
O=S1(=O)C[C@@H](O)[C@H](N(c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)S(=O)(=O)c2ccc(Br)cc2)C1	575420499	CGLPQKILSVNXCB-FGZHOGPDSA-N	680.418	3.366	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCn3ccnc3C(C)C)cc2)C[C@](O)(COc2ccc(F)c(F)c2)C1	585281410	ZTCNGDCOXKJHRU-SSEXGKCCSA-N	572.653	3.464	0	40	KGAB	
COCCOc1cccc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)C(=O)NCCOCCO3)c1	643573095	PUIRJBSRBIUCGA-UHFFFAOYSA-N	504.583	3.371	0	40	KGAB	
Cc1nn(-c2ccccc2)c2c1C(=O)[C@@]1(C)C(=C2)Oc2c(-c3ccc4c(=O)n(C)c(=O)n(C)c4n3)c(O)c(C)c(O)c21	1547139505	RMDSVCXLUCURND-HKBQPEDESA-N	563.570	3.400	0	40	KGAB	biogenic
CCOC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1	6195230	IQXBFPOXSRZFAZ-UHFFFAOYSA-N	510.524	3.418	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(Cc1ccccc1OC)C(=O)c1snc(C(N)=O)c1N	6462119	KGSSXWZBOZIFKU-HXUWFJFHSA-N	513.620	3.423	0	40	KGAB	
C[C@H]1CCc2c(sc3ncn4c(SCC(=O)Nc5ccc(S(=O)(=O)N(C)C)cc5)nnc4c23)C1	12640746	OORXNLDOVMIBMS-ZDUSSCGKSA-N	516.674	3.445	0	40	KGAB	
C[C@@H](NC(=S)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3)c1ccccc1	19940495	LDJISUQTHLWEOA-LJQANCHMSA-N	508.644	3.417	0	40	KGAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	38144617	PTILUJTVEPSKQN-UHFFFAOYSA-N	554.065	3.247	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	59923429	HXXMMQZEBCBFNY-UHFFFAOYSA-N	559.666	3.322	0	40	KGAB	
O=C(OC[C@H]1O[C@@H](n2ncc(Cl)nc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	70665175	FSALUYDNLZJSHA-WJNCPCKPSA-N	575.961	3.497	0	40	KGAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Br)OCO4)c(=O)n2[C@H]1c1cc(OC)ccc1OC	100072368	PEVJWKTWZQSNNO-NPNCKBELSA-N	587.448	3.307	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1OC	100335835	NHMNNCDXMITZRX-CHJDUVSTSA-N	587.633	3.243	0	40	KGAB	
CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@@]34[C@@H]2C[C@H]([C@@H]13)[C@@]12C[C@H](OC)[C@H]3C[C@@H]4[C@]1(OCO2)[C@H]3OC	100393430	PIUDCIPLFBTYSP-MIXIFAGUSA-N	596.721	3.241	0	40	KGAB	biogenic,in-vitro
CC[C@H](C)[C@H](NC)C(=O)OC[C@@H]1CC(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)=NO1	146202412	RWOUYNXGPKRVLE-JVDWHEDZSA-N	565.606	3.175	0	40	KGAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21	165532863	LMIVLLAJOQFNSJ-NXLSWJSLSA-N	531.634	3.324	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	222593989	HVJSZZHUAYYNCL-LJQANCHMSA-N	513.591	3.193	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	222802917	TWGADIACQNIJIC-KRWDZBQOSA-N	510.056	3.447	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223902001	KTPWZBXWDDRORQ-GOSISDBHSA-N	524.481	3.467	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224240212	OTTMQAYZYSFYLX-NRFANRHFSA-N	524.481	3.467	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224728426	KILWCXNKEWPPKU-FQEVSTJZSA-N	517.648	3.213	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224729884	NCKHGNPDJRGGEL-KRWDZBQOSA-N	557.486	3.143	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225663766	LNQNEYAPQGQBGH-NRFANRHFSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4sc(N(C)S(C)(=O)=O)nc4C)cc32)cc1	225879549	QQQSQUJHWWYAHL-UHFFFAOYSA-N	500.602	3.311	0	40	KGAB	
O=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(Cl)c(F)c4)C[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1	253399082	IIIPKIPRHJLRTN-HNJXHNCJSA-N	643.156	3.163	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	260927874	HFJFLFLBBXOXKT-XXBNENTESA-N	547.674	3.302	0	40	KGAB	
CC[C@H](O)C[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1OC(=O)C=C[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H](O[C@@H]3C[C@H](OC)[C@H](O)[C@H](C)O3)[C@H](O)[C@](C)(O)CCCC=C[C@@H]3C[C@H](C)CO[C@]3(O)C[C@@H](O2)[C@H]1C	263603500	NORZLTHXFWGSAT-ZSLQTVSOSA-N	901.141	3.160	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2ccc(C)cc2)cc1	408615641	BRQQXCQQEIYSFD-UHFFFAOYSA-N	508.600	3.418	0	40	KGAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1	408660712	VCAAWEORICGXHB-MRXNPFEDSA-N	536.368	3.235	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC	408703802	HJHUOQOWYCJVDF-IBGZPJMESA-N	583.663	3.241	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3ccccc3OC)CC2)cc1OC	408774861	YJYSTKHUBCFYGV-UHFFFAOYSA-N	553.681	3.295	0	40	KGAB	
CCOC(=O)COc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cccc1OC	408824351	GWKQNBNXNFVFSQ-BQKWAYIGSA-N	550.633	3.057	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC(=O)OC)c(OCC)c4)c(=O)n32)cc1OCC	408939871	IRGQMMNNVVMYPZ-ZFWDJNJRSA-N	631.103	3.419	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	409022251	KZLZNJHGBHZCDL-KGONEIDKSA-N	631.501	3.432	0	40	KGAB	
COC(=O)C(=Cc1cc(I)c(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1)C(=O)OC	409070090	MYGSLIPVYIRJNP-UHFFFAOYSA-N	546.335	3.105	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	409110101	RHJBEWNNLZMHFN-UGUGFTGJSA-N	612.502	3.315	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409149427	GABLOLWCQLAILY-ZHHPLPSFSA-N	612.502	3.315	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409154919	KVQRCIMICGLRAA-YIECNSLDSA-N	700.608	3.206	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409162052	QRTWCAQTMITOLB-AYWGPLOBSA-N	612.502	3.315	0	40	KGAB	
COC(=O)C[C@H](c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O)c1cc2ccccc2n(CC(C)C)c1=O	604418662	YWZNGQJOSUWUMA-NRFANRHFSA-N	504.587	3.494	0	40	KGAB	
COc1ccc(CCCNC(=O)[C@@H]2CCC(=O)NC3(CC3)C(=O)N(C)[C@@H](Cc3ccccc3)COc3ccccc3C(=O)N2)cc1OC	643570066	HWSHJLVYDDLOGK-YTMVLYRLSA-N	656.780	3.442	0	40	KGAB	
O=C1C[C@@H](C(=O)NCCCc2ccccc2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCCC2)N1	643576518	OEOZELQGLWAEDB-ACHIHNKUSA-N	681.834	3.369	0	40	KGAB	
CC(C)(CNC(=O)[C@@H]1CC(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOc2ccccc2C(=O)N1)c1ccc(F)cc1	643576571	SIOICZCIIIIPBS-RWSKJCERSA-N	685.797	3.025	0	40	KGAB	
C[C@@H](Cn1cc(Cl)cn1)C(=O)N1CCC2(CCCCNC(=O)c3ccccc3OCCN(C)C2=O)CC1	2037884813	JVMAALBDSRBSPO-FQEVSTJZSA-N	530.069	3.233	0	40	KGAB	
COC(=O)c1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O	885189	GOAYWRXUOMSSSA-UHFFFAOYSA-N	508.644	3.463	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1	6601690	HHLSJGIUXPPCAR-SIKLNZKXSA-N	541.605	3.045	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC(N)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)c(OC)c1	8452195	XYXBGMZEQPXFAC-LWRBDHNKSA-N	644.544	3.141	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1	8676835	PKRQZDYXCIDDIF-RDPSFJRHSA-N	500.596	3.374	0	40	KGAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(c2ccc(F)cc2)CC1	59651169	DFYHWLUXKHQIKK-UHFFFAOYSA-N	529.565	3.280	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)Cc2ccccc2Cl)cc1	59837803	NXKUWINYGHZLCJ-UHFFFAOYSA-N	592.139	3.177	0	40	KGAB	
CS(=O)(=O)N1CCC[C@H](c2nnc(SCc3cc(=O)n4ccsc4n3)n2CCc2ccccc2)C1	97945537	ZKLKNKJKRNDKCK-SFHVURJKSA-N	530.701	3.022	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	100304477	PLHZSRCUEFQWMX-RNECYNAXSA-N	556.596	3.379	0	40	KGAB	
COc1cc([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)ccc1O	100872368	JASCCSNAPRXDQW-HQQWYCTJSA-N	544.651	3.123	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O	222875001	NQYNNHCYMUBWNR-AREMUKBSSA-N	513.594	3.458	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223818975	QROGOFKUQKMUBP-QGZVFWFLSA-N	536.050	3.311	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223871011	XMHAZWRDTWBJGT-CQSZACIVSA-N	512.415	3.081	0	40	KGAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224352626	YRDQIGXVHQZECJ-RUZDIDTESA-N	569.655	3.487	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	224990225	GMAPHVHJTWUEKS-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225263724	CVIQSEDQCIZHIR-NRFANRHFSA-N	507.628	3.324	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCO2	260844621	CAZZQLPHUGIHBH-QGZVFWFLSA-N	568.490	3.276	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260876672	BNUBARKCLVNODI-UGKGYDQZSA-N	519.664	3.192	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260978370	NQOMACWYRUIBBK-SFTDATJTSA-N	503.665	3.144	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260999927	RMWVAZHCKCVZJG-RTWAWAEBSA-N	531.675	3.254	0	40	KGAB	
O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCN1CCOCC1	408618226	DQMBGCMNECNHBC-UHFFFAOYSA-N	544.899	3.132	0	40	KGAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1cc(Cl)ccc1Cl	408657918	QAEBMKJJSGMNQQ-LBPRGKRZSA-N	529.174	3.431	0	40	KGAB	
CCOC(=O)[C@H](C)Oc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	409400543	SWFUKJVMMMMTOM-PFSWGADMSA-N	551.346	3.261	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCCOc2ccc(Cl)cc2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC1=O	643575687	HWYKRDONOFQOGT-CHQNGUEUSA-N	706.240	3.181	0	40	KGAB	
C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	1775937564	UNCMRQFSKAVFQU-KAHITPSDSA-N	638.883	3.296	0	40	KGAB	
CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCN(C(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)CC)CCOCC1	4018386	ZOZNTFKDJOVMTQ-DSOCELCXSA-N	708.944	3.094	0	40	KGAB	
Cc1ccc(NC(=O)N2CCN(c3ccccn3)CC2)cc1NC(=O)N1CCN(c2ccccn2)CC1	5224038	SRIQRHNIRNVHBS-UHFFFAOYSA-N	500.607	3.493	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCc3ccccc3)C3CCN(Cc4ccccc4)CC3)n2)o1	12705717	HVYGPWROPNSDOQ-UHFFFAOYSA-N	527.629	3.051	0	40	KGAB	
CCN(Cc1ccccc1)[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)c1nnnn1C[C@@H]1CCCO1	20080612	XXCNFUPWQWRXFG-CPJSRVTESA-N	504.591	3.322	0	40	KGAB	
COc1cccc(CN2CCN([C@H](c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)c1	22869869	GJVBGNDACSPKTA-UFHPHHKVSA-N	543.672	3.226	0	40	KGAB	
CCn1cc(C(=O)NCc2ccc(F)cc2F)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338541	XEYNGJBRTYNCRA-UHFFFAOYSA-N	517.602	3.239	0	40	KGAB	
C[C@@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)C(=O)O	73163231	BTYTWXWAFWKSTA-UNUQZBBJSA-N	530.658	3.311	0	40	KGAB	
COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc(Br)c1O	98046991	HPYNXYXXDUMFBM-SGTLLEGYSA-N	520.357	3.002	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	103603316	FQHZZTNQASXSIL-WKDXJHLXSA-N	594.671	3.364	0	40	KGAB	
O=C(COC(=O)CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	104573740	GLDJAXWCAGDRDH-JSODFGIGSA-N	555.491	3.313	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222475379	IJTJVICPCIBLAO-NTKDMRAZSA-N	536.670	3.169	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223165037	MEUJDDDINCXSQM-JOCHJYFZSA-N	506.644	3.161	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223546428	SVVPGRQFZZJGMK-QHCPKHFHSA-N	516.708	3.292	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	223878513	PTFYEURLSZOBSD-IBGZPJMESA-N	519.639	3.467	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223956337	PRCLYCLNSBHRNC-MRXNPFEDSA-N	528.444	3.298	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224031993	XKORPAISSFTYKK-KRWDZBQOSA-N	523.602	3.216	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	224919952	FRHZAYHDGCXYFH-DEOSSOPVSA-N	503.665	3.349	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224993265	ONENPFIXPXCTLX-NRFANRHFSA-N	543.686	3.133	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225541870	AOVUEZXARIAHER-DENIHFKCSA-N	517.648	3.212	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225580461	INXALZZNCXRCHF-AREMUKBSSA-N	553.681	3.164	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225687562	ZGZVOHLGHDGYEV-GOSISDBHSA-N	513.582	3.456	0	40	KGAB	
O=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(C(F)(F)F)cc4)C[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1	253405017	RQNQQARJJQIIIY-RKDXIHMYSA-N	658.718	3.390	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260761311	TVQLZBZFAPZRAC-GOSISDBHSA-N	510.056	3.365	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2	260786995	KTKPOEDRUFACFF-OAQYLSRUSA-N	573.712	3.489	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)c(C)c1	260822774	ABZRRLQNCUVRLD-RUZDIDTESA-N	521.639	3.343	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260936852	MTRGODGKKQZTPA-GOSISDBHSA-N	584.533	3.422	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1C(=O)N1CCCCC1	408693558	ZZJZJNTXMZYAMF-GOSISDBHSA-N	501.605	3.031	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408933957	BWDZRPIHHCPMAT-IYMWYRQMSA-N	514.987	3.087	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1cc(OCC)c(OC)cc1Br	409110328	BQXFKWCCIGHUIA-FEYWKWKCSA-N	612.502	3.315	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	409147666	YLUQVMZQJHEETM-VFJWVMJUSA-N	538.025	3.197	0	40	KGAB	
CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCCC2	409151519	BWRSSYPCBCIXEC-UHFFFAOYSA-N	512.661	3.306	0	40	KGAB	
O=C(CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O)N1CCN(c2ccccc2)CC1	409205885	QHKBYFVGLMTRTA-UYRXBGFRSA-N	549.390	3.382	0	40	KGAB	
CCOC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)c1	409376459	AYPOWUWXPFJQBK-FCHUYYIVSA-N	505.479	3.338	0	40	KGAB	
COc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)O)nn1	409383232	VCJSNVVGSGUTRT-RBUKOAKNSA-N	601.412	3.997	0	40	KGAB	
Cc1c(Nc2nc3nonc3nc2Nc2c(C)n(-c3ccccc3)n(C)c2=O)c(=O)n(-c2ccccc2)n1C	1276675	NMYDOQDHVZKVTJ-UHFFFAOYSA-N	524.545	3.096	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	4461179	FDXRYHFSBMERQI-XKXRGWGFSA-N	558.612	3.424	0	40	KGAB	
COCCN(CCOC)C(=O)COC(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1	12632787	YMODEKJKWJCVGV-UHFFFAOYSA-N	512.481	3.001	0	40	KGAB	
NC(=O)C1CCN(c2oc(-c3ccc(Cl)cc3)nc2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	13692023	NOPNDQOAEZFVKF-UHFFFAOYSA-N	503.964	3.301	0	40	KGAB	
Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1	19940594	ZPOHPFQLKFAJSS-WIOPSUGQSA-N	503.582	3.053	0	40	KGAB	
C[C@H](c1nc(N2CCOCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	22053269	JSNUAGGSXZBNPC-GOSISDBHSA-N	502.040	3.187	0	40	KGAB	
CCOC(=O)c1cc2c(c(CSc3nc4ccccc4c(=O)n3CCN3CCOCC3)c1)OCOC2	23212050	ZTXAUPREUMDUPL-UHFFFAOYSA-N	511.600	3.064	0	40	KGAB	
COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(Br)cc3)[nH]c2=O)cc1	46016403	OUQHEILTUMVWKW-UHFFFAOYSA-N	510.391	3.105	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OCC	98048234	CRYRBCPSEQTPOI-OBVMJLIASA-N	556.662	3.200	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222525965	CSEMOABGVJVKCV-HHHXNRCGSA-N	554.688	3.441	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223123692	CNNIZASGWJCPLR-SFHVURJKSA-N	516.447	3.321	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223402641	LSJCTIAXQOZYRX-HNNXBMFYSA-N	526.442	3.472	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)c(Cl)c1	224368840	NTGLFRQPSFXQCC-UHFFFAOYSA-N	564.513	3.129	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224990222	FZMOPUIOIWVLJT-ZWKOTPCHSA-N	571.481	3.389	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	225391620	UQTPQLUZDWTZBO-LEWJYISDSA-N	503.665	3.410	0	40	KGAB	
CN(CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(Br)cc1	226020960	BAFFYDGZOHSZKH-QHCPKHFHSA-N	558.454	3.180	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O	260707729	SBXZPVSRDIYUPF-HSZRJFAPSA-N	503.665	3.356	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc4c(c3)sc(=O)n4C)Oc3ccccc32)cc1	260899756	PVUJJDZLHFOYSR-OAQYLSRUSA-N	511.581	3.204	0	40	KGAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	408615200	NGYOGKHNKBXVQE-UHFFFAOYSA-N	525.627	3.437	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408725886	LQSOLXSEJYTLJT-KDMTZKAISA-N	580.400	3.013	0	40	KGAB	
CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OCC	408918516	LLKORTFEXRXVII-LZYBPNLTSA-N	516.366	3.389	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	409022966	AEKYTNBJDIXCLU-NWKGEQBZSA-N	529.014	3.478	0	40	KGAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(OCC(=O)O)c(I)c3)c2=O)=N1	409034582	OGXOJIXSSBYYBQ-PETIARSGSA-N	730.318	3.471	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC	409093865	BDAJQWZAOCOTNE-YJADQXIJSA-N	542.057	3.480	0	40	KGAB	
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]1c1cc(OC)ccc1OC	409098083	NGLZRGMDBOWKIQ-VZFFITARSA-N	721.570	3.197	0	40	KGAB	
CC[C@H](C)[C@@H]1NC(=O)CC[C@@H](C(=O)NCC(C)(C)c2ccc(F)cc2)NC(=O)c2ccccc2OCCN(C)C1=O	643569556	JIUQGYGGKJDKBW-PPNCUWOSSA-N	568.690	3.180	0	40	KGAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3c(F)cccc3Cl)c2=O)=C(C(=O)OC)[C@H]1c1c(F)cccc1Cl	1806027	MAZYNDWSXCTATA-FJJYYWMZSA-N	567.397	3.135	0	40	KGAB	
COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)OCC(=O)NC(C)(C)C)ccc2OC)cc1Cl	3360885	WFUIBTCSDXZAEQ-UHFFFAOYSA-N	514.984	3.238	0	40	KGAB	
COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3oc4ccccc4c32)cc1OC	9603324	JTRVCQBOZQXHMC-UHFFFAOYSA-N	517.513	3.414	0	40	KGAB	
O=C1NCCN(C(=S)Nc2cc(Cl)cc(Cl)c2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1	10339346	OLESVZAJTNBXQW-FQEVSTJZSA-N	506.459	3.230	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc5c4=O)cc3)CC2)cc1C	13006147	BTHQUUCWBSXOKH-UHFFFAOYSA-N	502.596	3.149	0	40	KGAB	
CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)nc1C	14129590	MBJYAGUVTPNYAW-OSPHWJPCSA-N	517.629	3.159	0	40	KGAB	
COc1ccc(-n2nc(C(=O)N3CCOCC3)/c(=N/C(=O)c3c(-c4ccccc4)noc3C)s2)cc1	33435725	JKDGVXBBVMPIBL-LCUIJRPUSA-N	505.556	3.119	0	40	KGAB	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N1C[C@H](O)C[C@@H]1C(=O)O	35361407	PPECFUNMFLWSTN-CVTSSFGHSA-N	501.620	3.257	0	40	KGAB	biogenic
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1OC	59929445	XYIOIZVDFMOXEE-WKMZLRSWSA-N	549.693	3.451	0	40	KGAB	
COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	77292199	TYKLFSHXKYZPFF-JSQRUJIWSA-N	588.650	3.327	0	40	KGAB	in-vitro
COc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335080	VQOPNZGKEUPNKK-YKGWIAGDSA-N	617.659	3.251	0	40	KGAB	
O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccccc5)c4n3)CC2)cc1	100446591	MGYUXVHIGROXAI-UHFFFAOYSA-N	611.750	3.155	0	40	KGAB	
CCN1CCc2c([nH]c3ccccc23)[C@H]1c1c(O)[nH]c(=O)n(-c2ccc(I)cc2)c1=O	101367085	NQUWCKLLYRZAOF-HXUWFJFHSA-N	528.350	3.285	0	40	KGAB	
COCCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)nc2ccccc2c1=O	103082891	VCVKNGNTPHNFAQ-UHFFFAOYSA-N	530.672	3.257	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222869616	HMVMEGVZMOWGQL-JOCHJYFZSA-N	540.082	3.455	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223190863	RUDCWRGHZPRPSM-OAQYLSRUSA-N	538.066	3.211	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223469777	JCHFJWQOQWEJGN-AREMUKBSSA-N	571.671	3.385	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223643665	ILFGZZJNKRYUQL-QHCPKHFHSA-N	503.665	3.492	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223907504	QZTHKEADTZZWEN-MRXNPFEDSA-N	558.484	3.474	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223978840	AAVKYSHQLYQUGK-DEOSSOPVSA-N	503.665	3.348	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	224292880	COBZXODRQCERNS-KRWDZBQOSA-N	528.046	3.443	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224297450	NZFFAYQVLAXUPR-OAQYLSRUSA-N	538.066	3.211	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224717083	KUFMCRVHEQGTRO-SFHVURJKSA-N	524.481	3.467	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225469592	BNUBARKCLVNODI-DENIHFKCSA-N	519.664	3.192	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225580638	KXNMDCUQUNTQIX-VWLOTQADSA-N	553.681	3.164	0	40	KGAB	
CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@@]2(C)[C@@H]1[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C	256113432	RAQNTCRNSXYLAH-YRNUOJRYSA-N	638.883	3.296	0	40	KGAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1	408650582	BQISYJVBHXPJLD-KRWDZBQOSA-N	550.395	3.481	0	40	KGAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408686791	SYKNGYOMMHHBJV-CJBVTVNNSA-N	503.393	3.325	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCC)=C(C)N=3)cc1	408906227	BCELUTAUILIZDI-CINCIDGWSA-N	580.659	3.148	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1cccs1	409016087	CBFHSPXMLUBBKR-YZILGEIOSA-N	563.451	3.086	0	40	KGAB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)OC)c(OC)c3)C2=O)cc1	409100862	XACFMNKSEPACJC-UDWIEESQSA-N	500.529	3.321	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	409164796	NYEWECMJEXVEIR-LKWZWFHSSA-N	596.105	3.462	0	40	KGAB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2C)c1	409378279	OMIAZCCNBLBIDM-DHIUTWEWSA-N	507.495	3.487	0	40	KGAB	
CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCc2cnc([C@H]3CCCN(S(C)(=O)=O)C3)cn2)Cc2ccccc21	643561153	AHPXBMJCZLVYLI-SANMLTNESA-N	598.814	3.292	0	40	KGAB	
C[C@H]1C[C@@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@@H]1[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	2061000908	BTPYUWOBZFGKAI-DHBIGSESSA-N	620.824	3.121	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	2058646	OMKJZKQEXBAVTA-MFUBYVTQSA-N	599.459	3.411	0	40	KGAB	
Cc1ccccc1OCC(=O)N[C@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	2140288	OWRHQOINTGJQLW-CKJXQJPGSA-N	543.904	3.342	0	40	KGAB	biogenic
COC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(OC(=O)CNC(=O)OC(C)(C)C)cc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C	4015557	IEUAHCFIAIJRCW-VJTSUQJLSA-N	650.770	3.007	0	40	KGAB	
CCN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1	13101670	JIEYYYGZLRFRIC-JENIJYKNSA-N	509.024	3.440	0	40	KGAB	
CC[C@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCc3ccc(OC)cc3)C(=O)N12	20642855	CUGSFESPAJIWKG-JTSKRJEESA-N	521.643	3.398	0	40	KGAB	
O=C(C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)N1CCN(c2ccccc2)CC1	30867253	LWUUIGYARGDPTD-UHFFFAOYSA-N	506.466	3.340	0	40	KGAB	
CCN(CC(=O)NCc1cccs1)C(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	32999681	RDOOYPHRASHWHY-UHFFFAOYSA-N	517.595	3.333	0	40	KGAB	
COc1ccccc1CN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(OC)c(OC)c1	38145949	ZSRULFGZBSALLB-SKCUWOTOSA-N	565.623	3.101	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	60028520	GHHBNOMKHHENRH-AREMUKBSSA-N	571.677	3.216	0	40	KGAB	
CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	100094813	DRLCDLQSAQGWDC-UHFFFAOYSA-N	547.630	3.065	0	40	KGAB	
COc1ccccc1N1C(=O)[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccccc2)C1=O	102442607	DLNGBFWGFYBRBJ-DFCKQENNSA-N	508.538	3.366	0	40	KGAB	
COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1	103535496	FPVBIUUXEHHGPU-BKKFENPESA-N	509.518	3.228	0	40	KGAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	103786871	AZGDRVQBLPSBHO-QFDNUGPTSA-N	580.659	3.148	0	40	KGAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)CC1	222621576	LNNWSJIBGQTJOC-UHFFFAOYSA-N	503.596	3.039	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222852133	LTRVLPZGRSSXBL-NRFANRHFSA-N	539.654	3.204	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223975640	MGKGRISJMNZHMU-DEOSSOPVSA-N	561.701	3.346	0	40	KGAB	
COc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1	224369105	HYMWYDUEGIUREV-UHFFFAOYSA-N	511.438	3.195	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224441077	WFMJJIQFFHLZEQ-FQEVSTJZSA-N	547.674	3.160	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224463376	USLPXHKGBLWQMK-NRFANRHFSA-N	503.665	3.268	0	40	KGAB	
COc1cccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	224670532	XTQIIQRMBTVYIY-IBGZPJMESA-N	507.628	3.322	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCCC2)cc1	224968238	FJKCWMPVRISZLV-NRFANRHFSA-N	530.691	3.174	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225367275	KPCNUJWETKIEEV-QHCPKHFHSA-N	511.644	3.130	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225548862	MBLSUQIGMFZNEQ-NZQKXSOJSA-N	520.671	3.469	0	40	KGAB	
CCOc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCC(=O)Nc1cccc(C)c1	256055829	VRPVAUVIOIMSEU-HAHDFKILSA-N	513.579	3.485	0	40	KGAB	
O=C(CN1C(=O)N/C(=C\c2cc(Br)c(Br)o2)C1=O)Nc1ccc(N2CCOCC2)cc1	408949665	BSVKXMZTDGNJRY-YBEGLDIGSA-N	554.195	3.173	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409033016	KSKQMVUFBDJQBB-DAPAXESCSA-N	562.644	3.414	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409367089	DVHDQLKREMVXHJ-UHFFFAOYSA-N	550.077	3.403	0	40	KGAB	
COc1cc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCCN1CCCC1=O	585281456	JLPJGZGABTVRFY-HHHXNRCGSA-N	519.038	3.382	0	40	KGAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)ccc1OCCn1ccnc1C	585288278	ZZXJRROYIWEEHI-UIOOFZCWSA-N	502.011	3.309	0	40	KGAB	
CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cn3nnc4ccccc43)CCO2)C1=O	643556780	NHIHNTQWWCLPPM-GDLZYMKVSA-N	519.646	3.463	0	40	KGAB	
CCc1nccn1CC(=O)N1CCCCOc2ccc(Cl)cc2C(=O)N(C)[C@@H](C)C(=O)N(C)CCCC1	643558342	CLMDVDNBKQJGTR-FQEVSTJZSA-N	532.085	3.499	0	40	KGAB	
O=C1NC2(CCOc3cc(-c4cccnc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(CC1CCCCC1)CC2	1548889092	GHXLEIOKFSANTK-FTJBHMTQSA-N	568.740	3.186	0	40	KGAB	
Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)[C@H](C)n2nccc2C)CC1	2037883986	LUSYICORNGOSBY-QFIPXVFZSA-N	509.651	3.169	0	40	KGAB	
O=C(CSc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1)N[C@@H]1CCS(=O)(=O)C1	3428448	NNJCPZBFHDYVHY-LJQANCHMSA-N	535.489	3.346	0	40	KGAB	
Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCOCC3)cc2)c1	5941775	MHAXBSKQHDIUIP-UHFFFAOYSA-N	614.746	3.214	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@H](C)C(=O)NC3CCCC3)n2)cc1OC	6177360	JRCODGQXPWJTFM-GOSISDBHSA-N	529.601	3.386	0	40	KGAB	
CCOC(=O)C1=C(N)n2c(s/c(=C/c3cccc(Br)c3)c2=O)=C(C(=O)OCC)[C@@H]1c1cccc(Br)c1	8448490	HVWOQJUNPCAJIV-TVNWYLLRSA-N	634.346	3.465	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=S)NC(=O)c3ccco3)ccc2N2CCOCC2)cc1	12561732	FRGZYFMCQUVNIN-UHFFFAOYSA-N	516.601	3.052	0	40	KGAB	
COc1ccc([C@H](Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)C(=O)NC(C)(C)C)cc1OC	12714646	QRUCZCIJHDFIAF-XXBNENTESA-N	505.637	3.229	0	40	KGAB	
CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c2c1	14360408	NWLXDWBMLQPOIT-UHFFFAOYSA-N	503.650	3.209	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	20107813	UVTYRUVJKOENSN-PKTZIBPZSA-N	513.660	3.209	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4OC)CC3)cc2c1	22866441	CNJWFXZUNUXIKZ-CUBQBAPOSA-N	543.672	3.172	0	40	KGAB	
CCOC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	38145964	RHNWWYHFBCTZAP-LXFBAYGMSA-N	593.633	3.273	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC3CCCC3)c3cccs3)n2)cc1OC	100276661	MUJCXVBHVVFWAO-CJFMBICVSA-N	554.673	3.227	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)cc1OC	100309719	OOWIDZLJTOUQRV-MHECFPHRSA-N	567.668	3.142	0	40	KGAB	
CC(C)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(O)cc5)[C@H]34)[C@@H]2C1=O	100922252	SUIFMNJKJSAKKB-SQRJSLLPSA-N	514.625	3.115	0	40	KGAB	
COc1cc(-c2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2N)cc(OC)c1OC	100977509	ARKVVEFIVWLNOC-UHFFFAOYSA-N	530.351	3.456	0	40	KGAB	
COc1cccc(-n2c(SCC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc3ccccc3c2=O)c1	103088863	SLIDUYHFKCCBCS-UHFFFAOYSA-N	564.689	3.328	0	40	KGAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)CC1	222584536	SAQYIBWXGDNAHI-UHFFFAOYSA-N	544.095	3.337	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	223211949	XVBQFUHLIYZLHS-LJQANCHMSA-N	503.518	3.164	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223297154	XUQCCAGVGIUJQB-HSZRJFAPSA-N	502.681	3.330	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223489369	IRECLXUFGQODMQ-AREMUKBSSA-N	558.651	3.354	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223815201	IEPAXIRPZRTWCB-QFIPXVFZSA-N	535.638	3.434	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1	224415096	MNRTYBZYQHPYOZ-QFIPXVFZSA-N	584.160	3.252	0	40	KGAB	
CCOc1ccccc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(=O)(=O)c1ccccc1	224543392	IAVXVTATDIGNJF-UHFFFAOYSA-N	523.655	3.429	0	40	KGAB	
COc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O	224990825	BOWFOUUMBFMMPR-NRFANRHFSA-N	515.676	3.370	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	225217048	ADXRYVPQMCVWLT-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	225217381	JNUZBEMKJUNSLT-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
COCCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)c(OC)c1	225421614	ROTZVZBLYRCFGK-FGZHOGPDSA-N	501.634	3.087	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225452614	LZBYDVFOBNYGHU-AWEZNQCLSA-N	546.871	3.040	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225703691	ODJLQUNLDWTKCR-SFHVURJKSA-N	582.517	3.176	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	260762357	PLUVYFIIFXAFPO-AREMUKBSSA-N	565.692	3.308	0	40	KGAB	
COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)c(C)c2)cc2cc(Br)ccc21	408581766	UGQMDFQYMILHFI-UHFFFAOYSA-N	501.381	3.496	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1cc(Br)ccc1OC	409118597	OMANMTJBDYSFKT-MRJHHRETSA-N	568.449	3.200	0	40	KGAB	
COc1cc(CN2CCOC[C@](O)(COc3ccc(F)c(F)c3)C2)ccc1OCCn1ccnc1C	585280926	CUUVLLVGDYECKH-SANMLTNESA-N	503.546	3.200	0	40	KGAB	
CC(=O)O[C@H]1[C@H](O[C@@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@H]5C[C@H](O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O	605848695	KILZIJKCZIGLFJ-LODXHBHKSA-N	664.877	3.471	0	40	KGAB	
COCC(=O)N1CCCN(C)CCN(S(=O)(=O)c2ccc(OC)c(C(C)(C)C)c2)Cc2ccccc21	643558931	XCFZEWJHEQXWOS-UHFFFAOYSA-N	517.692	3.499	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	669789	NTRSVWFULBKSMJ-PNZYDNNZSA-N	538.622	3.310	0	40	KGAB	
CCOC(=O)C1=C(N)OC(c2ccccc2)=C(C(=O)OCC)[C@@]12C(=O)Nc1ccc(Br)cc12	850174	GVWKUGYZKJPDNY-XMMPIXPASA-N	513.344	3.377	0	40	KGAB	
COc1cc(-c2nc3s/c(=C4\C(=O)N(Cc5ccccc5F)c5ccccc54)c(=O)n3n2)cc(OC)c1OC	3637485	VMWDMXGYMVBKHX-GYHWCHFESA-N	544.564	3.448	0	40	KGAB	
COC(=O)[C@@H](Cc1ccccc1OC)NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	5957511	PRWHJDRMQTTXFH-JWQCQUIFSA-N	548.592	3.324	0	40	KGAB	
CN(C)c1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2-n2cnc3ccccc32)cc1	12659191	WDVIALJEKBEDSB-UHFFFAOYSA-N	505.600	3.365	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NCc2ccccc2)N(CCOC)C(=O)Cn2nnc3ccccc32)cc1	13028412	GBUOPNVEUARHFA-MHZLTWQESA-N	501.587	3.363	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C	20193886	APMRRIDUMUBAFM-UHFFFAOYSA-N	514.004	3.313	0	40	KGAB	
COC(=O)c1c(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)sc2c1CCCC2	26117629	XHLLUOGPYKUWFH-UHFFFAOYSA-N	510.659	3.409	0	40	KGAB	
O=S(=O)(c1ccc(Br)cc1)c1nnn2c1nc(N1CCC3(CC1)OCCO3)c1ccccc12	33356667	UOBHUOKRXRLIEW-UHFFFAOYSA-N	530.404	3.216	0	40	KGAB	
CCOc1ccc(CNC(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1	67338526	FZXLKVDUOUZYGL-UHFFFAOYSA-N	525.675	3.359	0	40	KGAB	
O=C(COc1ccc(Br)cc1)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CCCC2	97951786	FZLQEPQDWOBVRU-AWEZNQCLSA-N	527.462	3.324	0	40	KGAB	
O=C(Nc1ccc(I)cc1C(=O)O)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O	98002659	GKISITPSMZQHMM-UHFFFAOYSA-N	581.278	3.049	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(Cl)cc2)c1N	100290735	KTCIVLIJFLRVDB-XLIONFOSSA-N	531.997	3.300	0	40	KGAB	
CSCC[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	100773053	JVFDMOLZECZGAS-FYZZASKESA-N	521.680	3.498	0	40	KGAB	
C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl	101947366	ORYWISBHQGWJKP-BTDLBPIBSA-N	529.320	3.222	0	40	KGAB	
O=C(CNC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1)NCC(=O)OCc1ccccc1	104143814	VZIHPGSMRKDLCQ-VWLOTQADSA-N	549.649	3.191	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	222925635	SIELUWIQINAQRA-VWLOTQADSA-N	509.628	3.444	0	40	KGAB	
O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223040572	ZZQXSISQCKXNAJ-JGCGQSQUSA-N	618.800	3.148	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223208669	RWFCCZLPFVLPEO-SFHVURJKSA-N	540.082	3.457	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223646429	BEACROHFLZLSRA-OAQYLSRUSA-N	507.628	3.322	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224122228	SRGVHGXMJIVZLL-NRFANRHFSA-N	503.665	3.349	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224226992	HMTIFHRRULDNOL-QGZVFWFLSA-N	524.039	3.024	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224390105	WOQGKRVYMUGQJI-JOCHJYFZSA-N	535.638	3.087	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224717046	LLKUTIDSWSUJIZ-INIZCTEOSA-N	528.444	3.296	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	224889491	IXXKGXUMMZUUIF-QHCPKHFHSA-N	533.691	3.440	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224897867	MEPMVNPNJCTKBZ-QHCPKHFHSA-N	525.618	3.319	0	40	KGAB	
CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2cccc(Br)c2)no1	225159414	ZZXJNYGASPWQBL-GOSISDBHSA-N	523.409	3.369	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225180883	BLMWLLBOYBCROF-IBGZPJMESA-N	507.628	3.242	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225402318	SZNMHGHFUGUQJG-JOCHJYFZSA-N	540.082	3.457	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225507571	AALUUWMDCOUKJW-RBBKRZOGSA-N	503.665	3.492	0	40	KGAB	
CN(CC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)S(=O)(=O)c1ccc(F)cc1	226036490	SMBGCQWEJNSDEV-UHFFFAOYSA-N	538.022	3.490	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226086523	ZBAKAKUJSDQUGD-UHFFFAOYSA-N	583.732	3.350	0	40	KGAB	
CC(C)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](c3ccccc3O)c3sc(=O)[nH]c3S[C@H]12	245228924	JCKKXGZNNQHJKE-PNHDMTHYSA-N	514.625	3.115	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O	260982523	LHUGFVWLCQANHL-LJQANCHMSA-N	519.639	3.385	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2ccc(Cl)c(Cl)c2)cc1	408568406	UHMDRKNGAIZEJN-UHFFFAOYSA-N	500.448	3.336	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)c1	408587089	BHQHDGVDRSDFSA-UHFFFAOYSA-N	541.592	3.472	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc(C(=O)OC)c1	408616326	GFQVDACWRQMOMN-UHFFFAOYSA-N	556.593	3.419	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(CN(C)S(C)(=O)=O)cc3)cc2)cc1	408705489	GXLFDEJGQFKYBO-UHFFFAOYSA-N	517.629	3.205	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408836224	ZMWXSZTVTLNGDJ-MLJBDGAYSA-N	536.606	3.049	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	408854969	BMJSURZMKZNPKJ-LJJBLSSYSA-N	506.580	3.284	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1ccccc1	408864649	XZJSAGTWWWXACH-OLIAQGHGSA-N	550.640	3.126	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Cl)c(C(=O)O)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	408885263	YKYYSOLIODVKLX-JAORQVBISA-N	527.986	3.180	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409250619	MGNNPLZYSCBOIQ-UHFFFAOYSA-N	619.718	3.340	0	40	KGAB	
CCOC(=O)[C@@H](C)Oc1c(I)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	409398422	ARVOVVSCEXBAMG-DZZSIBQASA-N	598.346	3.103	0	40	KGAB	
COc1ccc([C@@H](CC(N)=O)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)c2ccccc12	524730550	NASIFCHSQJVKBT-YDIMBITNSA-N	541.604	3.296	0	40	KGAB	biogenic
COc1cc([C@@H](CC(=O)NCc2nc(-c3ccc(OC)c(OC)c3)no2)c2oc(C)cc(=O)c2O)ccc1O	524730687	SRZNGJPPOVIRST-QGZVFWFLSA-N	537.525	3.274	0	40	KGAB	biogenic
Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)COc3ccccc3C)CCO2)ccc1Cl	585284870	JVKYIVVRBPTFHH-NDEPHWFRSA-N	530.065	3.176	0	40	KGAB	
COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O	917041	SZUSSBBXYAKBOP-UHFFFAOYSA-N	536.562	3.443	0	40	KGAB	
COc1ccc2cc(-c3cc(C(=O)OCC(=O)c4c(N)n(C)c(=O)n(C)c4=O)c4ccccc4n3)ccc2c1	3404369	WTCYUIDCXUGWNK-UHFFFAOYSA-N	524.533	3.083	0	40	KGAB	
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N(C)C)n2)c(S[C@H](C(=O)O)c2ccccc2)cc1Cl	6013594	DIEODVBPTSOULE-INIZCTEOSA-N	509.013	3.200	0	40	KGAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(OC)c2)cc1	6074603	XPHGPFKOOSYYOB-HXUWFJFHSA-N	511.604	3.144	0	40	KGAB	
COc1ccc(OC)c([C@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)c1	6924633	VFXFFVSYNRXFQQ-HSZRJFAPSA-N	555.632	3.423	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	8399813	OJOKMZHCKMRDRS-QAHUDSGCSA-N	534.682	3.267	0	40	KGAB	
COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c(OC)c1	12486807	BCOPTUGENYVECA-HFZDXXHNSA-N	521.570	3.096	0	40	KGAB	
COc1ccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)cc1	13562136	BAUPMYIZBVSOJQ-UHFFFAOYSA-N	515.549	3.089	0	40	KGAB	
COc1ccc(NC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)Nc1ccccc1Cl	15913937	QUYCOAFRYYQNME-HZPDHXFCSA-N	505.980	3.263	0	40	KGAB	
CC[C@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3ccc(OC)cc3)C(=O)N12	20642859	CUGSFESPAJIWKG-HTAPYJJXSA-N	521.643	3.398	0	40	KGAB	
Cc1ccc(C(=O)Cn2nc3n(CCC(C)C)c(=O)c4ccc(C(=O)NCC(C)C)cc4n3c2=O)cc1	45943661	BSRVVJYKAQHPHH-UHFFFAOYSA-N	503.603	3.434	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1	59930027	LXLZEIDFOFLVCL-QHCPKHFHSA-N	542.610	3.417	0	40	KGAB	
COc1cc(NC(=O)[C@H]2Oc3cc(C)oc(=O)c3[C@@H]2c2cc(OC)c3c(c2OC)OCO3)cc(OC)c1OC	100256542	GMPZUPGISGELAF-CYFREDJKSA-N	541.509	3.252	0	40	KGAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(OC(C)C)c(OC)c2)c(=O)n1CC(=O)Nc1ccc(Cl)cc1F	102959487	WZWZURGFZZIQKM-WENZTTJZSA-N	549.020	3.309	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1	140131264	PNGGHFWRFCAPID-UHFFFAOYSA-N	536.035	3.358	0	40	KGAB	
CCOc1c(I)cc(I)cc1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O	214647513	ROMGIQJKJOIBTG-RIYZIHGNSA-N	628.226	3.190	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222539023	RFXPQYUQWCGUPL-QFIPXVFZSA-N	527.062	3.424	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222582863	HRHTZQLCIBRMAG-XMMPIXPASA-N	537.613	3.137	0	40	KGAB	
Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21	222760418	YGWTZPYIOWHLEH-NDEPHWFRSA-N	565.692	3.461	0	40	KGAB	
COC(=O)c1cc(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc(C(=O)OC)c1	223069997	VFSSZWSRALWHTQ-UHFFFAOYSA-N	518.588	3.014	0	40	KGAB	
COC(=O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1	223208226	XKUGSGRFWDDRBJ-JWQCQUIFSA-N	505.644	3.354	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223255478	CPCZDIRWVAZKHC-FQEVSTJZSA-N	516.447	3.321	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	223452774	DBLAYWFXCGPACZ-QFIPXVFZSA-N	510.056	3.448	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3ccc(C)cc32)cc1	223872594	PBIVWMLIOKFKCZ-BVZFJXPGSA-N	544.651	3.241	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224616260	XWSGTXJMRBDWPV-QHCPKHFHSA-N	531.675	3.112	0	40	KGAB	
COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)s1	224832683	IAODVLBUKBGFSB-UHFFFAOYSA-N	516.692	3.198	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)s1	225421262	ALGQFAKQZBLYGC-UHFFFAOYSA-N	506.631	3.254	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	225465991	IIZZLSCGKJMATO-GOSISDBHSA-N	524.481	3.467	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260854945	GGKVBPYDMXODTE-GOSISDBHSA-N	510.056	3.365	0	40	KGAB	
C[C@H](C(=O)Nc1ccccc1C(=O)NC1CCCCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408702761	CSPQIJURRZFDDN-QGZVFWFLSA-N	501.605	3.314	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccc(C)cc1	408836556	SKNKIYNYMUHOAC-ZNOFGSDDSA-N	514.607	3.097	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n2[C@@H]1c1ccccc1OC	409103870	XGNQRGCVMBTICB-OWXSRONMSA-N	505.640	3.429	0	40	KGAB	
COc1cc(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409163171	MUYYRCUSWGZCOQ-ZKEKZPBLSA-N	700.608	3.204	0	40	KGAB	
CN(C)CCN1CCN(C(=O)c2ccc3c(c2)Cc2cccc(c2)CN(Cc2ccccn2)CCOCCO3)CC1	643580734	SLPJGAHOGSMDCZ-UHFFFAOYSA-N	557.739	3.403	0	40	KGAB	
COc1ccc(-c2coc3cc(OC(=O)[C@H](C)OC(=O)[C@H](C)OC)cc(OC(=O)[C@H](C)OC(=O)[C@H](C)OC)c3c2=O)cc1	725394446	HWDWFKJGFXEMLO-XSLAGTTESA-N	600.573	3.213	0	40	KGAB	
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3	2037829077	ZKVZUTPVSXMTQD-WFKKSYCUSA-N	597.760	3.245	0	40	KGAB	
COc1ccc(CCN(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1OC	922481	XNFWCJNCZAZARL-SANMLTNESA-N	520.634	3.411	0	40	KGAB	
COc1ccccc1C(=O)NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1c(C)cc(C)cc1C	1086632	LQNBNFVBDSUBHP-JOCHJYFZSA-N	521.595	3.483	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1C	3229883	XXKTUBNWOFYRNJ-UHFFFAOYSA-N	503.602	3.307	0	40	KGAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c(=O)[nH]c1=O	12934749	XVOMXDNLUUQCSC-UHFFFAOYSA-N	527.695	3.446	0	40	KGAB	
O=c1nc2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc4c(c3)OCCO4)c(=O)n2nc1-c1ccccc1	33354013	SFGRSAFMPJGVRL-JLPGSUDCSA-N	533.569	3.350	0	40	KGAB	
COc1ccc(-c2csc(NC(=O)[C@H](CCSC)NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)n2)cc1	44670683	IXLKFGDRZALHPE-QFIPXVFZSA-N	590.749	3.330	0	40	KGAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712206	RVSUYFSVLQGCKJ-YSRRZRNESA-N	534.572	3.302	0	40	KGAB	biogenic
COc1ccc(C(=O)N[C@H](C(=O)OCCCOC(=O)[C@@H](NC(=O)c2ccc(OC)cc2)C(C)C)C(C)C)cc1	72141896	OKGPWPOIMVJJQQ-DQEYMECFSA-N	542.629	3.389	0	40	KGAB	
CCOc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(CCOC)CCOC)cc3)o2)cc(OCC)c1OCC	97963847	POHVDFQVZFUKIC-UHFFFAOYSA-N	592.671	3.469	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)cc1	100272831	HIEZDSFYFMQGAX-WMZHIEFXSA-N	537.642	3.133	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)cc1	100272833	HIEZDSFYFMQGAX-AUSIDOKSSA-N	537.642	3.133	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1	102350191	ZYIHMJWYFPYLDD-UHFFFAOYSA-N	550.037	3.126	0	40	KGAB	
COc1ccc(-n2c(SCC(=O)c3c(N)n(Cc4ccccc4)c(=O)n(C)c3=O)nnc2-c2ccccc2)cc1	103072600	FRFHODZVZINEPT-UHFFFAOYSA-N	554.632	3.409	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CNC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2	109018363	FBVQUONUSPBYGK-VNYTWHDVSA-N	506.669	3.322	0	40	KGAB	
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)cc1OC	163642872	XJGPFIOSAYMXOR-IZBTWGKQSA-N	678.501	3.354	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223424703	JSCJSJPHRMTLGT-XMMPIXPASA-N	539.654	3.453	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223619143	CTSVQDVDUZIPFX-QHCPKHFHSA-N	503.665	3.346	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223690580	JBMWWHQACAWJJQ-QHCPKHFHSA-N	503.665	3.226	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223861721	UNPLRVHWTOUPLG-MRXNPFEDSA-N	528.444	3.298	0	40	KGAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224073436	OHUNSWUYUUFWLP-JOCHJYFZSA-N	553.681	3.495	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2ccc(C)cc2)cc1OC	224716445	UTRWWQHVYNRKAN-UHFFFAOYSA-N	553.681	3.356	0	40	KGAB	
CCC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3[C@H]3C(=O)N(c4cccc(OC(=O)CC)c4)C(=O)[C@@H]23)c1	245232566	XVISMBYXNPWKBF-DGAMUVFFSA-N	542.544	3.045	0	40	KGAB	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)[C@H]21	257198648	FIRPFRNATGRWRG-KVJLEPHUSA-N	568.630	3.406	0	40	KGAB	
CN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CN(Cc3cccc(OCCN4CCCC4)c3)CCO2)CC1	257231032	GEYAKMOCTONRSP-HKBQPEDESA-N	554.707	3.114	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260905944	PNZCTGQUMOOVEH-HXUWFJFHSA-N	501.649	3.153	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC	409034344	NIOXFHVIPARUGX-HZHYMEEXSA-N	550.633	3.139	0	40	KGAB	
CCc1nccn1CCCOc1ccc(CN2CCN(C(=O)COC)C[C@](O)(COc3ccc(F)cc3)C2)cc1OC	585273473	RSVQOZUTJIRPOM-HKBQPEDESA-N	584.689	3.163	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	687951	MZBQCTDEXANSBN-XGHXRCDJSA-N	503.374	3.162	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1	2682053	ZQSMDYJTOWZKKF-CVGPFBNFSA-N	508.621	3.446	0	40	KGAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)c2C(N)=O)C1	4177771	GGJPHKIFCLPRML-HNNXBMFYSA-N	534.660	3.177	0	40	KGAB	
CS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)NCc3cccs3)n2Cc2ccco2)cc1	6088791	QENWEMHPVJICCZ-UHFFFAOYSA-N	503.631	3.428	0	40	KGAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccs2)cc1	6843641	GAMJSLNZYOZZDZ-OXQOHEQNSA-N	513.645	3.131	0	40	KGAB	
CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1	12486342	PBSHHZKRFKFHNO-BVAGGSTKSA-N	503.555	3.282	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4cccc(OC)c4)CC3)cc2c1	22866574	GSFMBFOEZGFOKP-LEAFIULHSA-N	543.672	3.172	0	40	KGAB	
CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)NC(=O)NCc4ccccc4)cc3C2=O)cc1	33647365	YAIAJZYHVNSFGT-UHFFFAOYSA-N	501.495	3.069	0	40	KGAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	59838492	HWGHNKFDPKOMJI-HXUWFJFHSA-N	540.107	3.232	0	40	KGAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1	59838858	SUYDXHZWFWCFHR-FQEVSTJZSA-N	570.133	3.240	0	40	KGAB	
CN1C(=O)N(C)C(=O)C(Cc2ccc(OCc3ccccc3)cc2)(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C1=O	70665731	UVIVOVUPOFIBTL-RPBOFIJWSA-N	554.647	3.126	0	40	KGAB	biogenic
CCCOc1ccc([C@H]2CN3C(=O)CN(CCN4CCOCC4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OC	70692392	DLRMMOGVTSBCSN-IPBJYNAHSA-N	546.668	3.329	0	40	KGAB	biogenic
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1c[nH]c2ccc(Br)cc12	89773073	HEBLKQYHFRZVGE-WSDLNYQXSA-N	508.354	3.306	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)S(=O)(=O)c1ccc(C)cc1	100077951	ARNRBVBYDBFWMQ-UHFFFAOYSA-N	571.721	3.349	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCCO3)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1N	100284479	GODPQOQLCMXGEA-QFIPXVFZSA-N	539.589	3.181	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	222377379	LKBCCBGGMPMWME-FQEVSTJZSA-N	555.628	3.264	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	222591798	NZZGDIMCCGGDLY-LJQANCHMSA-N	543.617	3.202	0	40	KGAB	
CC(=O)O[C@@H]1O[C@H]([C@@H](O)C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	223472662	FKIZRGZEIUAKLL-ZSGYJWGQSA-N	590.625	3.465	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	223889731	XUANAFKRPLZRBP-IBGZPJMESA-N	547.649	3.229	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	224218316	YKOBFZVGDVCXEU-UHFFFAOYSA-N	552.074	3.224	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1	224396864	UEGFNBFSYJCTLT-UHFFFAOYSA-N	584.160	3.252	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	224548542	HWXNCDWOYQWHDY-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224716995	LLKUTIDSWSUJIZ-MRXNPFEDSA-N	528.444	3.296	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	225727383	PGMVFXWAQVQCLT-DEOSSOPVSA-N	503.665	3.492	0	40	KGAB	
CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccccc4)C[C@H]3C(=O)NC[C@H]1O2	253402931	OZVIUWHYPOTXBO-DXLYGPJMSA-N	576.738	3.381	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)C1	260753542	ZOLWNGVWUFDUNZ-IBGZPJMESA-N	506.621	3.089	0	40	KGAB	
Cc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260761330	TYDBFGYVBWYERT-HXUWFJFHSA-N	517.648	3.212	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC)S(C)(=O)=O	260858223	MFJPVEDDRLEGLT-OAHLLOKOSA-N	516.447	3.321	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	260891928	CXYVBQMWQGQLQA-UXHICEINSA-N	506.644	3.079	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260965596	LPCJOAYGCZKZPL-SBUREZEXSA-N	525.618	3.462	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261049540	ZWRLUZUIYQXSTH-QGZVFWFLSA-N	510.056	3.447	0	40	KGAB	
O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1)NCCN1CCOCC1	408625597	WIZAIEZXYXLBOL-UHFFFAOYSA-N	565.317	3.395	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC	409153265	HJXPJRYDGSFYPH-WVWKGNOCSA-N	530.549	3.417	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)N5CCOCC5)cc4)c(=O)n32)c(OC)c1	409162414	DRGFIMSKXIWHQS-DTDQMKFYSA-N	654.745	3.129	0	40	KGAB	
CCOc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)cc1	409377505	HOGXQPXJFVVGMU-WUFINQPMSA-N	653.593	3.427	0	40	KGAB	
Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)NC[C@H]1CCCO1	1901591	GJMJISOANKBFHD-HXUWFJFHSA-N	553.666	3.454	0	40	KGAB	
CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCC3)[C@@H]1CCS(=O)(=O)C1	3341262	RARZEADIBFYZOF-GOSISDBHSA-N	531.725	3.317	0	40	KGAB	
CC(C)CCn1cnc2c1c(=O)n(CC(=O)N1c3ccccc3NC(=O)C1(C)C)c(=O)n2Cc1ccccc1	3422125	UCHICKKAFFURRQ-UHFFFAOYSA-N	528.613	3.218	0	40	KGAB	
O=C(CN1C(=O)S/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O)Nc1ccccc1F	8815762	MQHNNDIAFKGAAF-LPYMAVHISA-N	522.558	3.314	0	40	KGAB	
O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1	9529976	WSACBQXXMSBODK-DNQXCXABSA-N	512.701	3.051	0	40	KGAB	
C[C@H](Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)C(=O)N1c2ccccc2C[C@H]1C	12634615	IANHDJFMDOBHQE-RTWAWAEBSA-N	512.676	3.476	0	40	KGAB	
COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCCC1)c1cc(OC)ccc1OC	13028778	HRQOWOHSRLZOOK-AREMUKBSSA-N	509.607	3.114	0	40	KGAB	
CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	20150797	XBGNYUNJAADSPP-KVOKEACQSA-N	508.571	3.459	0	40	KGAB	
CC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)CC1	20493351	MAMULKRAXAFYGA-UHFFFAOYSA-N	500.503	3.229	0	40	KGAB	
Cc1ccc(C(=O)OC[C@@H]2O[C@@H](n3ncc(=O)[nH]c3=O)[C@@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1	70664654	ZRSOSQMNRACOLI-BRKVKBHOSA-N	599.596	3.062	0	40	KGAB	
CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@@H]2[C@@H](O)C(C)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321	76945167	NAIODHJWOHMDJX-WLPTWBMCSA-N	507.627	3.061	0	40	KGAB	in-vitro
CCOc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(OCC)c3)CC2)ccc1Cl	95946468	XUMBOGHQRDQYPQ-UHFFFAOYSA-N	523.460	3.486	0	40	KGAB	
COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1	97981685	RDKDARZOMMLDQF-DFXHWTJYSA-N	538.670	3.450	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc1OC	100309757	DJZQKAPAEMETBW-CYFREDJKSA-N	567.668	3.142	0	40	KGAB	
COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)c1OC	100337005	XWPKMWXZKOCXCD-PIIWDFAUSA-N	573.606	3.247	0	40	KGAB	
Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O	105452620	BJGXIHNHRIWKHA-DPRQWMOBSA-N	570.554	3.051	0	40	KGAB	aggregator
COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1	108928020	NVOLLBQJAUXGQZ-KRWDZBQOSA-N	510.403	3.325	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1OC	222837245	DGCGCLMQUBXDRL-KRWDZBQOSA-N	540.082	3.455	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	222926244	BKHXSPDFPICXOX-DEOSSOPVSA-N	539.654	3.453	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N1CCN(c2ccccc2OC)CC1	222959519	UHAKWXKHCMVWGG-UHFFFAOYSA-N	501.649	3.160	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223660336	OSUWXHFKBRLMMX-HSZRJFAPSA-N	536.670	3.169	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223770815	VOXMFDOJDSURFA-VWLOTQADSA-N	549.649	3.006	0	40	KGAB	
O=C(NCc1cccc(CN2CCOCC2)c1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1	224740543	VBWQLTNPUDWKOG-AREMUKBSSA-N	542.057	3.445	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225143875	ZIVNVPYIIFQIFP-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O	260704917	ADVOAXNZCSGTJF-HSZRJFAPSA-N	503.665	3.356	0	40	KGAB	
Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)cc1Cl	408654691	KWNVWYAFMUJXCD-CQSZACIVSA-N	508.756	3.086	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c2=O)=N1	409151046	GAINGNLHCMBQEO-WYQLEPPDSA-N	594.693	3.112	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1cccn1	585280268	LJTRPZAHSJEMGV-LJAQVGFWSA-N	522.646	3.143	0	40	KGAB	
CSc1nc(N2CCN(C)CC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4	2441364	BCWCTYKPHXRMHY-UHFFFAOYSA-N	500.694	3.401	0	40	KGAB	
O=C1N[C@]2(CCOc3ccccc32)C(=O)N1Cc1ccc(CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)cc1	2630992	RETVSAMVIOVYIY-KYJUHHDHSA-N	538.560	3.146	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N(Cc1ccccc1)Cc1cccnc1	6136272	DYZPLEINUTVVGU-MHZLTWQESA-N	541.612	3.365	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2cccnc2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N	6445131	NTEUANKIJGCZPO-OAQYLSRUSA-N	510.595	3.191	0	40	KGAB	
CCCCCCN1C(=O)NC(=O)[C@@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCc4ccccc4[C@@H]32)C1=O	13554567	TXZDDRHJALNORG-MNNSJKJDSA-N	513.598	3.308	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)Cc2ccccc2)cc1OC	14010290	SHADWOCVPVTAEN-UHFFFAOYSA-N	523.655	3.239	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CCC(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1	32971713	OLPKEBLXZWYCDF-IBGZPJMESA-N	501.630	3.105	0	40	KGAB	
CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	33763194	QVEJICPOQNMZFZ-SFHVURJKSA-N	520.011	3.163	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c(Cl)c2)cc1	59852227	CNRSNSIXFKGMNK-UHFFFAOYSA-N	624.137	3.256	0	40	KGAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(O)cc2)cc1Cl	100284853	NTTOXKKZHJAVCV-LAUBAEHRSA-N	544.033	3.175	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(F)cc1	100294762	YICHCFGVTKLYSE-OUQHYPROSA-N	531.606	3.112	0	40	KGAB	
COCCNC(=O)c1ccc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2ccc(OC)cc2)c1	100850095	QZQBYYOJWMNNON-UGKGYDQZSA-N	516.598	3.109	0	40	KGAB	
C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	103130073	DSWDPOAPKLPDDE-QGZVFWFLSA-N	598.033	3.346	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(=O)(=O)Cc4ccccc4)c4ccccc4O3)cc2)n1	215906844	KBBMNGHFZJZOJN-VWLOTQADSA-N	579.660	3.322	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)C1	222596917	TYCOUXOMXCUEKA-QGZVFWFLSA-N	536.079	3.443	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCCO)cc1	223091710	JMXOBWYUMPYZEJ-MHZLTWQESA-N	572.127	3.319	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223915063	XQSNVLIKFWKKRE-GOSISDBHSA-N	539.496	3.005	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224004562	KSSYAZQEUIYSIO-XMMPIXPASA-N	519.664	3.194	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224074026	UECKPGDAPSGPLB-GOSISDBHSA-N	535.638	3.433	0	40	KGAB	
COc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	224546272	WDGANMGRYGMTBG-UHFFFAOYSA-N	523.655	3.348	0	40	KGAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225068603	FWTDIPLBHAMHBE-IBGZPJMESA-N	509.619	3.497	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225198943	SHUWJMRDWXTBNV-HXUWFJFHSA-N	525.627	3.062	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	225217627	TUBWKDVAMJVEIM-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	225550574	HIHOELPTNVSCGC-IEBWSBKVSA-N	506.024	3.288	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	225561311	UVRBTVLKHAIORT-KRWDZBQOSA-N	526.055	3.065	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225634977	SSZYRQRPHBVJKL-VWLOTQADSA-N	561.079	3.478	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225674673	LGACLIFZYHPGGV-SFHVURJKSA-N	554.507	3.474	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260884784	JPXYIAKBLGXIBC-RUZDIDTESA-N	533.691	3.440	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O	260967280	LZCVKIYDRWHHNM-UXHICEINSA-N	519.664	3.192	0	40	KGAB	
O=C(COc1ccc(N2C[C@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1)Nc1ccc(Br)cc1	408580924	RWSRLYNWKZNBQW-IIBYNOLFSA-N	516.392	3.115	0	40	KGAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1ccc(Br)cc1	408657930	QBUBVIKWDCNTPI-LBPRGKRZSA-N	529.174	3.431	0	40	KGAB	
COc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(OC)c1	408684252	ONGYHXNXPVSXQB-RGTJVVRQSA-N	540.572	3.466	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409107647	SGKSFRXRUKCJOW-QEYQTOMISA-N	563.676	3.054	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1OC	409150007	XZSZKPIGVQLZJB-ZCCPQQFYSA-N	544.677	3.237	0	40	KGAB	
CC(C)c1ccc(S(=O)(=O)NCCN([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1	575420135	GERKEXUCJFQZME-QFIPXVFZSA-N	542.745	3.090	0	40	KGAB	
COc1cc([C@H]2OC[C@@H]3[C@@H](c4ccc(O[C@@H]5O[C@@H](CO[C@@H]6O[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]6OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)c(OC)c4)OC[C@H]23)ccc1OC(C)=O	585162773	OFGWLNQGRQMHJG-CSXRRBLTSA-N	960.932	3.160	0	40	KGAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CCC(=O)N[C@H](CC(C)C)C(=O)NCCCOc3ccccc3C(=O)N2)cc1OC	643567799	WXYDAVIQAANFOC-IZZNHLLZSA-N	610.752	3.151	0	40	KGAB	
CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2C=CCOc2ccccc2CN(C(=O)CC(C)(C)C)CC3=O)CC1	958317905	YTRJGIXGXUSGKI-ZEQRLZLVSA-N	524.706	3.029	0	40	KGAB	
COc1ccc(NC(=O)CN2CCC3(CC=CC[C@@H]4COCC[C@@H]4NC(=O)[C@@H](CC(C)C)NC3=O)CC2)cc1	1615125184	CSUQIJOFTMHNLV-ZSQFBXSQSA-N	540.705	3.118	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	687941	SNOKJZULUPOQPQ-VNSJDZJPSA-N	523.611	3.009	0	40	KGAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccccc1Cl	1755758	FOKBQHSJPQRBAZ-LJJBLSSYSA-N	526.998	3.004	0	40	KGAB	
COC(=O)[C@H](NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](C)O	5221978	YFDCTGFDDUMDKJ-KMLOMXCPSA-N	681.787	3.224	0	40	KGAB	
COCCNC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1	6190818	CGKHWRQJGYLIEJ-QFIPXVFZSA-N	525.631	3.107	0	40	KGAB	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9805861	HNEKBRIKIVINOP-ZDUSSCGKSA-N	518.444	3.295	0	40	KGAB	
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)c2ccc(C(C)(C)C)cc2)(C(F)(F)F)C(=O)N3)cc1	12462106	JXBSAMWHCOAEIF-DEOSSOPVSA-N	500.477	3.271	0	40	KGAB	
Cc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)Nc5ccc6c(c5)OCO6)CC4)nc3s2)cc1	41077534	YSDRIHCIMDFDHL-UHFFFAOYSA-N	504.572	3.205	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)cc2)n1	59924001	XLMLQQZGIXPEKN-UHFFFAOYSA-N	543.671	3.075	0	40	KGAB	
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O	84403336	GLVWZDCWCRWVFM-BJLOMENOSA-N	579.778	3.224	0	40	KGAB	
O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	103901301	OWGYCHRDCXBDBQ-UHFFFAOYSA-N	594.509	3.304	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	222846720	RDRXKZWUUZUPFY-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223013442	SVRZSTKVEBFHIW-FQEVSTJZSA-N	519.664	3.112	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223062201	BRTAEVXLPYBPIM-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccco1)S(C)(=O)=O	223116260	AGSFVOPPVFRSOE-QHCPKHFHSA-N	518.035	3.081	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223758181	JJMAEDGJKQLWKF-MUUNZHRXSA-N	565.692	3.440	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224219413	LJGBNEWBMGBZAZ-JOCHJYFZSA-N	503.665	3.493	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cccc(OC)c3)Oc3cc(C)ccc32)cc1	224519629	PHUOTYBEXLZRBF-VWLOTQADSA-N	512.584	3.164	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224736493	OPRCURFSLDCVGD-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225556596	IGJNQZJTDQZSRO-SANMLTNESA-N	553.681	3.164	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225662060	COJLEERNDYYOSJ-PGRDOPGGSA-N	517.623	3.473	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)C1	226049721	JQTMPKDTRNHEGA-QGZVFWFLSA-N	517.007	3.447	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)c1	226053485	SYPVTFQGGROKMW-UHFFFAOYSA-N	545.683	3.092	0	40	KGAB	
O=C(CN1CCC[C@H]1Cc1c(C(=O)O)sc2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	257254946	KFKHYTMNFGAKPB-IBGZPJMESA-N	543.667	3.266	0	40	KGAB	
Cc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260881541	NWUCJUKEIMHSMW-GOSISDBHSA-N	524.481	3.465	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	408621840	PHGOSWDNXJOKSH-NRFANRHFSA-N	613.689	3.464	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@@H]1c1cc(OCC)c(OC)cc1Br	409152334	AWOUWQPHOXQHHE-JDDPAHLESA-N	730.634	3.214	0	40	KGAB	
COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409387309	IGTSRTVSANVXNX-UHFFFAOYSA-N	500.573	3.233	0	40	KGAB	
COc1ccc(CN2CCOC[C@@](O)(COc3cc(F)cc(F)c3)C2)cc1OCCCn1ccnc1	585285944	FNYRWIXUZZLLMO-AREMUKBSSA-N	503.546	3.281	0	40	KGAB	
Cc1c(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)nnn1-c1ccc(F)cc1	643556640	MWIVADYFQJJBJC-NDEPHWFRSA-N	521.593	3.190	0	40	KGAB	
CC(C)(C)OC(=O)N[C@@H](C[C@@H](Cc1ccccc1)C(N)=O)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1	5459103	XMLLUGXTFYSVSV-TZRRMPRUSA-N	523.630	3.348	0	40	KGAB	
COc1ccc(/C=C2\N=C(S[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)N(c3ccccc3)C2=O)cc1	8417247	CVOUWPZPGDYHAW-UCISPUGKSA-N	640.667	3.255	0	40	KGAB	
CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCN(C(C)C)C2	8920826	DQDUSVROBKIAKS-UHFFFAOYSA-N	504.678	3.301	0	40	KGAB	
COc1ccccc1CN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1	12485754	DRZQGJCFZSKHJE-GJZUVCINSA-N	505.571	3.083	0	40	KGAB	
CCCCC[C@H](NC(=O)C1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)CC)CC1)C(=O)O	12866385	UUAVMBKARKYBOV-OIBXWCBGSA-N	523.696	3.076	0	40	KGAB	biogenic
COc1ccc([C@@H](Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)NCCC(C)C)cc1OC	13028256	JQQPVPGNVKKKGA-XMMPIXPASA-N	505.637	3.040	0	40	KGAB	
O=C(COC(=O)c1ccccc1OCc1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	25330505	MBOGVIWSGPVHJR-UHFFFAOYSA-N	510.568	3.082	0	40	KGAB	
CCOc1cc(-c2nc3c(c(=O)[nH]c(=O)n3CCOC)n2Cc2ccccc2)cc(Br)c1OC	53356119	PIRXAKFAYYENCE-UHFFFAOYSA-N	529.391	3.418	0	40	KGAB	
Cn1c(=O)c2c(nc(N3CCN(c4cccc(Cl)c4)CC3)n2CCSc2nc3ccccc3o2)n(C)c1=O	96019866	MBKLKUIWTWMSBR-UHFFFAOYSA-N	552.060	3.347	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C\c3cccc(OCC(=O)O)c3)c2=O)=N1	97963013	DLTJGCZSULHUOT-WNOSOOIWSA-N	531.615	3.399	0	40	KGAB	
CCN(CC)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N([C@@H](C)C(=O)O)C(=O)[C@H]45)[C@H]23)cc1	101175087	NICFSLOKLZZXOT-WKUZHGLASA-N	527.668	3.229	0	40	KGAB	
CN1C(=O)N(C)[C@@]2(c3ccccc3)Nn3c(s/c(=C\c4ccccc4Br)c3=O)=N[C@]12c1ccccc1	102689000	UJXGQTSCGXDWSB-KYDOHJILSA-N	560.477	3.381	0	40	KGAB	
COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)[nH]c2c1	102740518	LHTACRDSYJQKDR-UHFFFAOYSA-N	546.546	3.404	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O	169618071	IKFRHSVOZGBHIG-ZMVGRULKSA-N	529.682	3.151	0	40	KGAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC)S(C)(=O)=O	222579010	PZTNMUKVTRQZIA-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
C[C@H](C(=O)NCc1cccnc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222890539	ARPHBCDPGKHXNI-HXUWFJFHSA-N	538.645	3.328	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224024307	RDFWQMBSJVBMPW-QHCPKHFHSA-N	529.659	3.344	0	40	KGAB	
C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224098273	HVEGTTKKYAIOEB-NRFANRHFSA-N	543.686	3.480	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224643928	DVFNASZZZBCMKI-QGZVFWFLSA-N	510.454	3.159	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224763470	GDYLKRBXWJVLFE-HSZRJFAPSA-N	549.665	3.333	0	40	KGAB	
CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225115688	SPGAVCYZOKTCSU-HSZRJFAPSA-N	511.644	3.396	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225542475	WGUHSUYNXCSWPG-NZQKXSOJSA-N	531.675	3.254	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225633118	OQBOVEXWTRUQSD-XMMPIXPASA-N	572.083	3.263	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225650749	DDXYTEISYLSNFX-PGRDOPGGSA-N	537.654	3.331	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2ccc(CC(N)=O)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1	226059722	QHNOBWYAMFILAX-UHFFFAOYSA-N	511.600	3.264	0	40	KGAB	
C[C@H]1O[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)C[C@H](O)[C@@H]1O	245224416	WDJUZGPOPHTGOT-KIJRTKLBSA-N	764.950	3.247	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)cc1	408590088	GYMYYYISDCNWEW-UHFFFAOYSA-N	511.566	3.464	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC(=O)O)c(OCC)c4)c(=O)n32)cc1OCC	408937620	HAFBNKHLDFIGPO-VPVLBGOXSA-N	617.076	3.331	0	40	KGAB	
CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OC)c(OCC)c2)C1=O	409012226	JXZHVDGSMJSJEN-ZRRZQRFHSA-N	516.366	3.388	0	40	KGAB	
CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br	409384765	GCXNPEAAZWRQJB-BOPFTXTBSA-N	511.394	3.440	0	40	KGAB	
COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3C)C2=O)ccc1OCc1ccc(C(=O)O)o1	409385417	LKFGPKCSZCCTHP-ODLFYWEKSA-N	505.483	3.405	0	40	KGAB	
CCCOc1ccc(C(=O)N2CCC3(CCCCOCCNC(=O)[C@H](C)NC3=O)CC2)cc1N1CCCC1	643564113	KDILGYAVZWVXSA-QFIPXVFZSA-N	528.694	3.119	0	40	KGAB	
COc1cc(CNC(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)COc3ccccc3C(=O)N2)cc(OC)c1OC	643584988	XANHGDYRIRJMFF-AYRHNUGRSA-N	640.778	3.314	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	1217073	BITXMSRNTSMCMZ-WLJFKGHSSA-N	529.014	3.478	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8417087	FPRYYLFGRJZXPA-IBJSCPRHSA-N	616.670	3.308	0	40	KGAB	
COc1cccc(N2CCN([C@H](c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3C3CCCC3)CC2)c1	20080912	WKMFRULXOQMWKQ-AREMUKBSSA-N	529.601	3.279	0	40	KGAB	
COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)cc1	22305873	XRJWTHDPPICPDU-SFHVURJKSA-N	502.614	3.171	0	40	KGAB	
O=C(Nc1ccc2c(c1)OCO2)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1	41077485	DZQJMRGHUNYXTH-UHFFFAOYSA-N	508.535	3.036	0	40	KGAB	
Cc1[nH]nc(O)c1C(c1cc(Br)cc(I)c1O)c1c(O)n[nH]c1C	96193530	NZGSIIPUXQQRLJ-UHFFFAOYSA-N	505.110	3.414	0	40	KGAB	
CCN(C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	97982436	QUSRECQACCPWNJ-UHFFFAOYSA-N	539.548	3.185	0	40	KGAB	
Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	103141398	GXRMXIZOAPRAPY-UHFFFAOYSA-N	573.100	3.141	0	40	KGAB	
CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H](C[C@@H]23)[C@@H]14)[C@H]5[C@H]6OC(=O)c1ccccc1	108416807	NDYOWPIMXBSPHT-AMVIOJTLSA-N	525.686	3.396	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)cc3Cl)S(C)(=O)=O)cc2)n1	216312098	AMVSXLWLZSCXCG-UHFFFAOYSA-N	544.442	3.297	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222372304	GTQGXEIBFYIXCI-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223369676	RUGZPQBQELOUCF-LJAQVGFWSA-N	616.136	3.272	0	40	KGAB	
CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223441012	RUHSUHAOJMVYIQ-AREMUKBSSA-N	511.619	3.494	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223645228	HIFXCGDYUKFCJY-QHCPKHFHSA-N	519.664	3.192	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224432811	FCRPEHMUQZHTDE-SFHVURJKSA-N	510.056	3.304	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225180841	BLMWLLBOYBCROF-LJQANCHMSA-N	507.628	3.242	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225205004	IRTYPJXRMNCPMB-JOCHJYFZSA-N	510.056	3.448	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	225392851	IKSUCLFCFJGEBI-PMACEKPBSA-N	519.664	3.192	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225502675	IGJRPDWGXBEBKP-SFHVURJKSA-N	524.481	3.465	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260881628	OHVXKMUPJMRWMX-AREMUKBSSA-N	581.691	3.355	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(CN4CCOCC4)cc3)Oc3ccc(C)cc32)cc1	260892531	ZOZXARCDXFRWSV-MUUNZHRXSA-N	535.666	3.408	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl	408588492	CYSAIYUERNAPEV-UHFFFAOYSA-N	526.995	3.382	0	40	KGAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1ccc(Cl)c(Cl)c1	408657216	OKFSACDWVCXQRQ-LBPRGKRZSA-N	529.174	3.431	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(N5CCOCC5)o4)c(=O)n32)cc1	409031679	KBCWRDZXBDZFFQ-YHHBSCGTSA-N	537.638	3.015	0	40	KGAB	
COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCC(C)CC2)C1=O	409270202	GKSFPUGCLVNPKG-LICLKQGHSA-N	511.394	3.296	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	631651	MUGPFXMYOJNGBA-VNSJDZJPSA-N	525.627	3.255	0	40	KGAB	
Cc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO	2325490	CKBZWQJYYCPQFK-UHFFFAOYSA-N	535.626	3.262	0	40	KGAB	
COc1ccn([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)n1	4934536	SWEXKOHXKJATQA-XERFRFFQSA-N	570.554	3.458	0	40	KGAB	
COc1ccc(CNC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2Cc2ccco2)cc1	6088755	LIBHJLFKQHTEJS-UHFFFAOYSA-N	527.628	3.375	0	40	KGAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(OC)c(OC)c2)cc1	6973483	VKOOZMNQLLUSEX-DEOSSOPVSA-N	567.668	3.293	0	40	KGAB	
CC(=O)Nc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)c1	9519883	GXIWYFRENIZOIT-UHFFFAOYSA-N	510.616	3.271	0	40	KGAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1	9525931	XYAWCELICKNQHZ-HXUWFJFHSA-N	510.543	3.353	0	40	KGAB	
Cc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)C(C)C)cc1	12662918	QGBIKFGUVOZZIK-ZEQRLZLVSA-N	528.694	3.390	0	40	KGAB	biogenic
Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)C2=O)cc1	12914584	KLJXFCPPBSTYPD-XMMPIXPASA-N	519.023	3.229	0	40	KGAB	
CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	13678061	ROXVTSOYFWOANM-UHFFFAOYSA-N	525.602	3.479	0	40	KGAB	
COc1ccccc1N1CCN([C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1	19940333	IOQWAUVYVIXFIV-AMGIVPHBSA-N	529.645	3.231	0	40	KGAB	
Cc1ccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC2CCCC2)c(C)c1	19941225	MJKIDNHOZTYZEU-QATCLMTPSA-N	527.643	3.200	0	40	KGAB	
Cc1ccccc1C(=O)N1CCC(C(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1	24772961	QQXDDDJWBDSEMU-UHFFFAOYSA-N	517.630	3.017	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1N1CCCC1=O	30867405	YLUWLDKTEAWTTF-UHFFFAOYSA-N	501.586	3.424	0	40	KGAB	
CC[C@@H](c1nnnn1CCOC)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O	57641414	CXOMXNQHQFILCV-QHCPKHFHSA-N	522.606	3.340	0	40	KGAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)Oc2ccccc21	60028732	NTVDZKWKGYYWML-OAQYLSRUSA-N	522.004	3.307	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(OC(C)C)cc3)c(O)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	97961145	USEQJURBTPVLOL-SIMGMAISSA-N	616.616	3.067	0	40	KGAB	
O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H](c1ccco1)N1[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H](c3ccco3)N21	100391861	XRSDKYOLHVCHLM-RMLCQDLPSA-N	534.528	3.318	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(C(C)=O)c4)[C@@H](C(=O)NC(C)(C)C)[C@]34C=C[C@@]2(C)O4)cc1	100432128	YMCJCXKAVNPDDZ-KROZJEKDSA-N	545.636	3.174	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(I)c3)c(=O)n2[C@@H]1c1cccs1	103751921	PJABRCRBXVHRNG-GTENMVSRSA-N	566.442	3.473	0	40	KGAB	
COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(CCCO)cc4[C@@H]3CO)cc2OC)ccc1O	114355828	DGPBJIHDSVVJQC-BQVIPMCUSA-N	586.634	3.034	0	40	KGAB	biogenic,in-vitro
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	216348292	ACCJKAKCAINIOA-OAHLLOKOSA-N	509.009	3.329	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223128558	UOLNYOBZTWGSEG-OAQYLSRUSA-N	545.702	3.379	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1N1C(=O)CCC1=O	223202857	GOSUJXPHNGYXHD-UHFFFAOYSA-N	519.623	3.445	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1OC	224255820	RDKGNBGYWUAEHV-SFHVURJKSA-N	540.082	3.313	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224758512	WGFMJLUYGZFCAJ-SFHVURJKSA-N	571.481	3.309	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225457463	GMXKMZFCYXEHGK-CYBMUJFWSA-N	534.835	3.171	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225558053	ZYWOGYLUZGVDQO-SANMLTNESA-N	537.682	3.464	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	225682287	WVDGMRQEHSYCQL-IBGZPJMESA-N	507.628	3.180	0	40	KGAB	
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@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@H](C3(C)C)[C@@](O)(OC(=O)c3ccccc3)[C@H]12	252515381	JGTSSNVWDBRULX-TXEZFLRRSA-N	807.890	3.465	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2)cc1	260903547	PLGSFTYLAXZXBE-FQEVSTJZSA-N	505.662	3.209	0	40	KGAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc(C(=O)OC)c1	408584610	RYDFEGWHADVQNM-UHFFFAOYSA-N	538.578	3.419	0	40	KGAB	
Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)c1	408656678	NZBQSFDOCPMGNI-QGZVFWFLSA-N	502.365	3.050	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409091069	STUZZIHRIAVVDG-WKDXJHLXSA-N	594.671	3.364	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(F)cc1	409145016	MFEFAOQGBZSUIE-HOGKFDNTSA-N	505.571	3.063	0	40	KGAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCCO2	409165937	BGQRFCSXQZXERD-UHFFFAOYSA-N	500.504	3.202	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)ccc1OCC(=O)N1CCOCC1	409274300	OSJLVNTTXVDARV-UCQKPKSFSA-N	539.610	3.225	0	40	KGAB	
COc1ccc(OC)c(NC(=O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)c1	409370499	RUQFKNFQXUCWPR-WUFINQPMSA-N	669.592	3.046	0	40	KGAB	
COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2cccc(C)c2)ccc1OC(C)=O	409381859	KESNSGAXPOQSME-KAYWLYCHSA-N	623.567	3.337	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC3(CCCCc4ccccc4OC[C@@H](C)NC3=O)CC2)cc1	643571405	KTPHQRANRJRZEI-JOCHJYFZSA-N	527.687	3.192	0	40	KGAB	
O=C(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	671443	JXKJEYBETYRLJS-UHFFFAOYSA-N	548.687	3.003	0	40	KGAB	
COc1ccc(CNC(=O)CN(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c2ccc(Cl)cc2)cc1	887745	JDPHNNTYMFEQJU-UHFFFAOYSA-N	508.941	3.491	0	40	KGAB	
COc1ccc(CCNC(=O)c2c(N)n(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)c3nc4ccccc4nc23)cc1	1873993	FJPJRMXMSXDMSE-UHFFFAOYSA-N	586.674	3.158	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1	2260214	APNHNJOPQKAHJR-UHFFFAOYSA-N	545.444	3.470	0	40	KGAB	
NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c(Cl)c1	3448319	XEPLRIOWTPQDTH-FQEVSTJZSA-N	576.414	3.030	0	40	KGAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@@H](C(=O)NC1CCCCC1)c1ccco1	6600161	AZMYJRUHWOTKEL-AREMUKBSSA-N	554.648	3.396	0	40	KGAB	
CN1CCN(S(=O)(=O)c2ccc(N(C(=O)Cn3nnc4ccccc43)[C@@H](C(=O)NC3CCCCC3)c3ccco3)cc2)CC1	6878829	BEFIWWQVWYVHRC-SSEXGKCCSA-N	619.748	3.184	0	40	KGAB	
Cc1ccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC(C)(C)C)c(C)c1	12708841	AOFODILQUOOZRO-QCNWMPOZSA-N	515.632	3.056	0	40	KGAB	
CCN(C(=O)CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1C)[C@H]1CCS(=O)(=O)C1	13523910	IZYSOPQQWNXBOQ-KRWDZBQOSA-N	506.053	3.419	0	40	KGAB	
COc1ccc(NC(=O)[C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C(C)C)c(OC)c1	15987064	SIICPLPRFILUHN-XMMPIXPASA-N	517.648	3.192	0	40	KGAB	
O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	60043192	AUXTXJBYIUIXRR-UHFFFAOYSA-N	541.586	3.251	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCCO3)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1N	100284602	AHYGFFGAAHAFAP-DEOSSOPVSA-N	561.595	3.439	0	40	KGAB	
Cc1ccc(NC(=O)COC(=O)C[C@H](NC(N)=O)c2cccc(Oc3ccccc3)c2)cc1S(=O)(=O)N(C)C	103035505	ZVTPSMSZYIRZOL-QHCPKHFHSA-N	554.625	3.319	0	40	KGAB	
O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc(N2CCOCC2)cc1	103136318	TVRBKEZQIXEIER-UHFFFAOYSA-N	544.029	3.451	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CCN(c4ccccn4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2	108450381	APKQCXJJDUHTMM-CPJSRVTESA-N	601.704	3.407	0	40	KGAB	biogenic
O=C(NCCCN1CCN(CCCNC(=O)c2ccccc2I)CC1)c1ccccc1I	150372235	QOXFLUUTSJKRCD-UHFFFAOYSA-N	660.338	3.453	0	40	KGAB	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OC(=O)CNC(=O)OCc2ccccc2)[C@@H]1OC(=O)CNC(=O)OCc1ccccc1	150662004	AVUMCTHORAUSFM-CTOXKOILSA-N	664.664	3.148	0	40	KGAB	
CC(C)OCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222785417	VSHPJCYTQSWRON-NRFANRHFSA-N	538.110	3.450	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222929739	QZDDALJXHTWTIE-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NCCCOC(C)C)cc1	222948468	RUPBCODPCGNWIH-JOCHJYFZSA-N	547.718	3.275	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223828665	UBEFFIZKOCPIBB-SFHVURJKSA-N	538.066	3.211	0	40	KGAB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O	224334852	ZUXKBNDZRGUXSF-QHCPKHFHSA-N	558.122	3.173	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224532417	GVAVNFBHWYRVCK-HXUWFJFHSA-N	540.480	3.167	0	40	KGAB	
COc1ccc(S(=O)(=O)NCc2cccc(CN3CCOCC3)c2)cc1C(=O)N1CCCCCC1	224725813	JGDLMKMIXSCGBR-UHFFFAOYSA-N	501.649	3.022	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225224285	CUQKFPANEDIMPK-UIFIKXQLSA-N	518.452	3.424	0	40	KGAB	
COc1ccc(C(=O)N2CCS/C2=C/c2nc(-c3ccccc3F)no2)cc1S(=O)(=O)N(C)C	225241040	IJYFYOPPONHRCY-DEDYPNTBSA-N	504.565	3.322	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2cc(C)cc(C)c2)cc1OC	225245841	SWQPCKNNGFTOAQ-OAQYLSRUSA-N	526.611	3.472	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225709248	MQEMDZJSFIGCRA-OAQYLSRUSA-N	571.481	3.389	0	40	KGAB	
Cc1ccc(CN(CC(=O)NCCSc2nc(C)n[nH]2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1	226041980	BJTZJNSYJQCZMN-UHFFFAOYSA-N	501.678	3.446	0	40	KGAB	
COc1ccc2c(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	257344299	ZWNHJWMCWRCBKZ-NZIBOHLBSA-N	531.650	3.320	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	260981975	OEPPXDBJCGEIMY-OFNKIYASSA-N	520.671	3.203	0	40	KGAB	
COc1cccc(C(=O)COC(=O)[C@@H](CC(N)=O)N2C(=O)[C@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)c1	408653372	IVQXAWRXVXVNST-NPEVZCNUSA-N	607.446	3.258	0	40	KGAB	
NC(=O)C[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21	408659709	PCORTCHSNQGRIQ-XVJHOOSSSA-N	577.420	3.250	0	40	KGAB	
COc1ccc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(C)cc43)c(=O)n21	409114313	GXRGKCBHDBSSLI-HOGKFDNTSA-N	538.025	3.480	0	40	KGAB	
COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccc(OC)c(OC)c3)cc2)c1	409196814	XZECAUQVAYDZHK-UHFFFAOYSA-N	530.599	3.260	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1	409317117	OGXICNBEPMUMKT-UHFFFAOYSA-N	526.567	3.411	0	40	KGAB	
COc1cc([C@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1c(C)cc(Br)cc1C	409375559	MMTLDSVCMANPCY-MRXNPFEDSA-N	500.353	3.268	0	40	KGAB	
COCc1nc([C@@H](NC(=O)C[C@@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)c2ccc(OC)cc2)n[nH]1	604404242	MBQGXLQEBSEXBU-DFBJGRDBSA-N	550.568	3.069	0	40	KGAB	biogenic
CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)COc3ccc(S(N)(=O)=O)cc3C)CCO2)C1=O	643556838	OHGKSEWUEDWLCK-PMERELPUSA-N	587.739	3.053	0	40	KGAB	
Cc1ccc(OCCNC(=O)[C@@H]2CCC(=O)NC3(CCCC3)C(=O)N[C@H](C(C)C)COc3ccccc3C(=O)N2)c(C)c1	643571573	GJAOKDCJXBBUKK-UIOOFZCWSA-N	592.737	3.339	0	40	KGAB	
O=C(COC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)NC(=O)[C@@H]1COc2ccccc2O1	2663966	RNZILSAEKXMKRK-REWPJTCUSA-N	522.941	3.227	0	40	KGAB	
COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccco3)C(=O)N12	2967867	RURFDXFRXCQVQH-FQEVSTJZSA-N	517.567	3.325	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1cccc(OC)c1	4461238	PTTZTCUDOYALKP-HCSHXEOKSA-N	570.623	3.408	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N(C)S(=O)(=O)c4ccc(C)cc4)cc3)CC2)cc1	10288194	VCIGHSBIESAKHX-UHFFFAOYSA-N	527.668	3.275	0	40	KGAB	
COc1ccc(NC(=O)CCc2nc(=O)c3ccccc3n2C)cc1NS(=O)(=O)c1ccc(F)cc1	13132162	JKMZTKPVGONKSL-UHFFFAOYSA-N	510.547	3.453	0	40	KGAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc2)cc1	13612472	TYUGWJMGQMEGTG-UHFFFAOYSA-N	513.641	3.251	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1	30848837	AJUJTVNLMAQLEK-UHFFFAOYSA-N	517.629	3.459	0	40	KGAB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	35361190	OUUKRAIZMNAQPJ-HDQMAWSMSA-N	522.646	3.221	0	40	KGAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	35396218	OZVNXEASGYLWEA-XOYGFPHKSA-N	507.568	3.414	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3cccnc3)Cc3ccco3)cc2c1	57608805	WZZIIUKVTJPJOG-OZXSUGGESA-N	527.585	3.482	0	40	KGAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712203	RVSUYFSVLQGCKJ-KUXNCQQFSA-N	534.572	3.302	0	40	KGAB	biogenic
COc1c(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc(Br)c(Br)c1Br	97995366	CPBBYEWWOXTYRJ-UHFFFAOYSA-N	543.035	3.379	0	40	KGAB	
CCOC(=O)C1=C(CN(Cc2ccc3c(c2)OCO3)C(=O)c2ccncc2)NC(=O)N[C@H]1c1ccc(OC)cc1	98008903	NUGNSVBDYRNRNO-SANMLTNESA-N	544.564	3.333	0	40	KGAB	
CSCC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)O	100776475	TXEVBOKTOMFKQV-RDGPPVDQSA-N	501.690	3.171	0	40	KGAB	
CSCC[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)O	100779304	TXEVBOKTOMFKQV-FCGDIQPGSA-N	501.690	3.171	0	40	KGAB	
O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	102743731	IAXKNRXBQYOFNS-VQTJNVASSA-N	524.590	3.348	0	40	KGAB	
C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	103130071	DSWDPOAPKLPDDE-KRWDZBQOSA-N	598.033	3.346	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCc3nc4ccccc4n3C)c(=O)cc1[C@@H](NC(C)=O)CC2	108450806	GOMMOTMNDKRXHE-QFIPXVFZSA-N	585.661	3.478	0	40	KGAB	biogenic
CCc1ccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(=O)(=O)c2ccccc2)cc1	113633190	CTQGJIFHDMMRPU-UHFFFAOYSA-N	541.695	3.286	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	140084361	WPXAGBJFJCMIDK-AREMUKBSSA-N	571.677	3.383	0	40	KGAB	
CCOC(=O)c1c(C)n(C)c2ccc(OC[C@@H](O)CN3CCN(C[C@@H](O)COc4ccc5c(c4)c(C(=O)OCC)c(C)n5C)CC3)cc12	150469838	JIWWQOBAPAZGSJ-WMPKNSHKSA-N	664.800	3.437	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)c2ccccc2O1	222644455	RONOSVDPLYAHJN-KOSHJBKYSA-N	510.568	3.072	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	222925555	QXZCVAYBVRBGCT-RUZDIDTESA-N	509.628	3.444	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223135310	GOMHNFGKYDSLFH-FQEVSTJZSA-N	524.039	3.168	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223766982	QVUCLHGQIYYKAV-HHHXNRCGSA-N	537.682	3.400	0	40	KGAB	
COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)s1	223788013	RVDUWHMUXXJJPS-UHFFFAOYSA-N	516.692	3.342	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)s1	224510866	SXIKBIJGIIQVQA-UHFFFAOYSA-N	513.022	3.291	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225566447	WEORNKLJDDIMHT-HYBUGGRVSA-N	503.665	3.492	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	260772378	HAECLLMULIMQPM-OAQYLSRUSA-N	573.712	3.489	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	260876775	MSIAROKRRBPDNJ-MRXNPFEDSA-N	514.019	3.196	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	261001687	FGUXGVCVNDPVDG-IRXDYDNUSA-N	568.490	3.276	0	40	KGAB	
COc1ccccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	408682761	LOFCJZONRHVWBU-DNTUSOGLSA-N	510.546	3.458	0	40	KGAB	
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]1c1cc(OC)ccc1OC	409098087	NGLZRGMDBOWKIQ-WCDDXEHASA-N	721.570	3.197	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@@H]1c1ccccc1	409154398	AELCXGVNXFLTQO-JLQYGJBJSA-N	609.704	3.173	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	409170222	TUXSNUMMWHTLLJ-YISBGNHJSA-N	639.730	3.182	0	40	KGAB	
CCOC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1I	409232382	ONBXLMSDQYQFNY-GZTJUZNOSA-N	506.296	3.326	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)CS(=O)(=O)C3)cc1	3009598	ABBQVBFNQWGYCA-UHFFFAOYSA-N	516.645	3.200	0	40	KGAB	
O=C1COc2ccc(C(=O)COC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)c3ccc(F)cc3)cc2N1	3286063	KJAWSBNKHCHBBN-HSZRJFAPSA-N	515.497	3.405	0	40	KGAB	
Cc1sc2nc(SCC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)n(Cc3ccccc3)c(=O)c2c1C	3421757	JCFSCSAAGAQJGG-UHFFFAOYSA-N	588.715	3.359	0	40	KGAB	
C[C@H](OC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	3450424	BSSIQKWNSJXQHV-HNNXBMFYSA-N	531.587	3.388	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1	6601425	FNHZMOIODIHKPJ-REWPJTCUSA-N	537.642	3.215	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2snc(C(N)=O)c2N)cc1	7059620	ZQRPCOGNPPSPOH-XMMPIXPASA-N	565.652	3.394	0	40	KGAB	
CCOC(=O)c1cn(NC(=O)c2cn(CC)c3cc(N4CCOCC4)c(F)cc3c2=O)c2c(F)c(F)c(F)c(F)c2c1=O	8445160	WIMVYMZHAWGOTQ-UHFFFAOYSA-N	606.504	3.429	0	40	KGAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1OC	12716801	XFNACYGUYBATBW-OAQYLSRUSA-N	525.631	3.453	0	40	KGAB	
COc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)cc1Cl	13679091	AUJACVYQQDTWGM-GOSISDBHSA-N	524.039	3.442	0	40	KGAB	
COc1cc(C(=O)Nn2ccc3c(nnc4c(-c5ccc(Cl)cc5)cnn43)c2=O)cc(OC)c1OC	40395853	DXARXGJBCYDMHI-UHFFFAOYSA-N	506.906	3.169	0	40	KGAB	
COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(=O)N32)c1	70706276	BBZARHAQLAEKQD-AGJHTDJMSA-N	595.612	3.108	0	40	KGAB	biogenic
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1	97946080	KPFGRURTIQMVAO-ZGOFBEGVSA-N	604.637	3.254	0	40	KGAB	
CCOC(=O)CN1C(=O)[C@]2(N[C@@H](CCSC)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]32)c2ccccc21	100158873	DPUWIPNZBVVINP-DDWPLUOVSA-N	543.645	3.476	0	40	KGAB	
CCOC(=O)CN1C(=O)[C@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)c2ccccc21	100158923	DNDREFAXGFZAGV-GYMZGOSFSA-N	544.007	3.465	0	40	KGAB	
CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CC2)cc1	113955290	MKYAZYYPDYMWQS-UHFFFAOYSA-N	500.646	3.246	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222438004	WYMRXLBTECFQGQ-XMMPIXPASA-N	501.649	3.296	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](C)C(=O)NC)S(C)(=O)=O	222651884	MFJPVEDDRLEGLT-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222716077	IPZRIORGDKIIMH-QGZVFWFLSA-N	529.490	3.386	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222716136	IPZRIORGDKIIMH-KRWDZBQOSA-N	529.490	3.386	0	40	KGAB	
C[C@@H](C(=O)NCc1cccnc1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222784473	UPNXTYOWHDPQSH-FQEVSTJZSA-N	529.062	3.230	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223486587	UCPVVIWWKACMFI-GOSISDBHSA-N	540.082	3.457	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223819278	YRPKTQQPLLASLA-GOSISDBHSA-N	550.077	3.353	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223894278	RCKLVLOJECTDDS-GOSISDBHSA-N	522.618	3.054	0	40	KGAB	
CCOc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	224293996	ALJNAPHVTYQCFC-UHFFFAOYSA-N	647.772	3.278	0	40	KGAB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O	224334771	XJFDHEFEKICXFW-JOCHJYFZSA-N	558.122	3.173	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224551367	KNQLZPXZZIYQBE-RUZDIDTESA-N	530.691	3.174	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1cccc(CN2CCOCC2)c1	224728513	VSJWRYZXGFHGLL-UHFFFAOYSA-N	501.649	3.022	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224758466	WGFMJLUYGZFCAJ-GOSISDBHSA-N	571.481	3.309	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225003999	SCHQYZORRPLUFA-HXUWFJFHSA-N	511.644	3.412	0	40	KGAB	
CC(=O)O[C@H]1[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	253522748	PPFUFQNAUPRSAK-GYDBWVDOSA-N	792.743	3.119	0	40	KGAB	
COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@H](CO)NC(=O)OCc4ccccc4)CC[C@@H]3O[C@H]21	257210290	BTZKSAXOAVBNHD-WTGOJFTASA-N	524.614	3.448	0	40	KGAB	
CN1CCN(C(=O)C[C@@]2(COc3ccccc3)CCCN(S(=O)(=O)c3cc4c(cc3Cl)OCCO4)C2)CC1	257344958	ZZJFNWNUMGEGSC-MHZLTWQESA-N	564.104	3.125	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	260878622	BTYLGBNADKNKCN-MOPGFXCFSA-N	509.072	3.285	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	260882056	CELJXMSQOFUSIW-ROUUACIJSA-N	510.056	3.447	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(OC)c1	260902810	FBDOZEUUKIHXSJ-LJQANCHMSA-N	519.664	3.110	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2ccc(Cl)c(C(F)(F)F)c2)cc1	408629531	CVLHCIXRZZXJKZ-UHFFFAOYSA-N	519.973	3.311	0	40	KGAB	
CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OC	408948419	RMDRKHSFAGOFJP-VVOOWDFBSA-N	529.014	3.478	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccccc1OC	409097443	MICSXNCLDXPMKH-HSYWKCJGSA-N	557.676	3.103	0	40	KGAB	
COc1ccccc1CNC(=O)[C@H](OC(=O)c1ccc(C)cc1)[C@@H](OC(=O)c1ccc(C)cc1)C(=O)O	409376343	AANLQVZIMKIKDO-DNQXCXABSA-N	505.523	3.464	0	40	KGAB	
O=S1(=O)CC[C@H](N(CCc2ccco2)S(=O)(=O)c2cc(Br)ccc2Br)C1	575421486	IOLGMLMSMMDTRX-ZDUSSCGKSA-N	527.256	3.225	0	40	KGAB	
Cc1ccc(F)c(NC(=O)CN2CCC[C@@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)c1	2037879616	HJMPKJIKXFNNLY-NDEPHWFRSA-N	508.594	3.040	0	40	KGAB	
O=C1COc2ccc(C(=O)COC(=O)c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc3)cc2N1	3250920	DMEBSQVEUNCRRP-UHFFFAOYSA-N	502.451	3.136	0	40	KGAB	
CC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@@H]1OC(C)=O	5341231	MOCMGGXYQPUYHW-OEWGIKMGSA-N	547.604	3.080	0	40	KGAB	
CC(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	8790380	LAFKIFLHLLIPDU-LEWJYISDSA-N	503.640	3.322	0	40	KGAB	biogenic
CSC[C@@H](NC(=O)Cc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)N[C@@H](C(=O)O)C(C)C	8876702	LAJNJUVTVIIVAH-UYAOXDASSA-N	502.589	3.080	0	40	KGAB	biogenic
CC[C@@](C)(C(=O)NC1CCCC1)N(C(=O)CNC(=O)c1ccccc1)c1c(C)n(C)n(-c2ccccc2)c1=O	9720383	KSKNZJYGWFJMKI-PMERELPUSA-N	531.657	3.475	0	40	KGAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)c(C)c1	12473224	BHOUEIRDBOGHQT-PGRDOPGGSA-N	525.606	3.263	0	40	KGAB	
COCCn1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	19973059	QAZOXMVEWYYSKP-QHCPKHFHSA-N	527.551	3.400	0	40	KGAB	
CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)C1	20042830	ZTEUFLXNVLDFJI-LJQANCHMSA-N	516.645	3.098	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cc(C)ccc4C)CC3)cc2c1	20080065	LSMKRYRLLMRJAD-HOFKKMOUSA-N	529.645	3.231	0	40	KGAB	
COc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2cc1OC	20084141	STNFCAVZYZTZGY-DEOSSOPVSA-N	503.607	3.198	0	40	KGAB	
CCCc1ccc(OC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1	22914684	GAEIXBOXEMOUKU-DEOSSOPVSA-N	501.627	3.446	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCC(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	96220980	QSAPNUVFLUBPEL-NRFANRHFSA-N	511.619	3.437	0	40	KGAB	biogenic
CCOC(=O)Cn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	100216113	NKPKQBYNJCYOGQ-SCRHHBKZSA-N	547.608	3.455	0	40	KGAB	
C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F	101981088	AVPVICYDNLYTOE-HNNXBMFYSA-N	553.493	3.243	0	40	KGAB	
CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)C1=O	103130288	QZVBUPIEIKHHGM-VXLXPWSCSA-N	560.648	3.200	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccc(C)cc2)cc1OC	215969933	QPUNFTLTPUQZCD-UHFFFAOYSA-N	597.675	3.437	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222673290	ZSYXRUJJEIXGML-RUZDIDTESA-N	587.540	3.448	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222841974	LDRQRQMAFPAGLM-QFIPXVFZSA-N	510.056	3.301	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222966567	UIKRQJXCXXHJFE-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223168645	ALRGPRKBADTPDH-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	223488329	AFRNCXJJIUJKMZ-OAQYLSRUSA-N	503.665	3.412	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	223743428	ZXVZMDZHLKNKCS-IBGZPJMESA-N	515.632	3.048	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224064387	IJSVBUFVQSDCAJ-FQEVSTJZSA-N	559.685	3.446	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224418003	IBRQRCMEOSWBQN-GOSISDBHSA-N	512.415	3.081	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224434466	VFQWTDVDGXZKKJ-SFHVURJKSA-N	540.082	3.313	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)s1	224840767	XTXQCNPTXLEWDK-UHFFFAOYSA-N	510.594	3.161	0	40	KGAB	
O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCCSc1ncn[nH]1	226017168	HIYYUEVYYBJPDA-UHFFFAOYSA-N	500.433	3.211	0	40	KGAB	
O=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4cccc(Cl)c4)C[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1	253401799	NMZLCVFPROAUPC-RKDXIHMYSA-N	625.166	3.024	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261053375	MJDSSPJNFXLUJK-ROUUACIJSA-N	538.066	3.209	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1	409003526	HTQIVLCCYIIINU-UHFFFAOYSA-N	528.439	3.470	0	40	KGAB	
COc1ccc(OC)c(NC(=O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)c1	409370496	RUQFKNFQXUCWPR-IZLXSDGUSA-N	669.592	3.046	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(I)cc3)C2)cc1	409375311	IWNSZGLQZDEVFN-CQSZACIVSA-N	500.358	3.339	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCCn3cc(C)cn3)c(OC)c2)C[C@](O)(COc2ccc(F)c(F)c2)C1	585279914	HGRBGKUEMBPPNN-SSEXGKCCSA-N	588.652	3.048	0	40	KGAB	
COc1ccc([C@H](CNC(=O)C[C@@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)N2CCN(C)CC2)cc1	604404189	KRDQOTOBMJUWBR-ZEQRLZLVSA-N	551.640	3.004	0	40	KGAB	biogenic
C[C@@H]1COc2ccccc2C(=O)NCCCCC2(CCN(C(=O)[C@@H](N)CCc3ccccc3)CC2)C(=O)N1	643560777	HUEAPKSZZZUHEV-RDGATRHJSA-N	520.674	3.053	0	40	KGAB	
CO[C@@H](C)C(=O)Oc1cc2occ(-c3ccc(OC(=O)[C@@H](C)OC)cc3)c(=O)c2cc1OC(=O)[C@H](C)OC	725380387	NYXMTEFETGTAAW-PMPSAXMXSA-N	528.510	3.281	0	40	KGAB	
COc1cc([C@H](CC(=O)NCCC(=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	1547138506	BMPZHQLYPWFDCR-FIPFOOKPSA-N	778.856	3.348	0	40	KGAB	biogenic
O=C1C[C@@H](C(=O)NCc2ccccc2)NC(=O)c2ccccc2OCCCCCCNC(=O)[C@H](Cc2ccccc2)N1	1615153235	CKQPQDZQUVTYGY-NSOVKSMOSA-N	570.690	3.288	0	40	KGAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCn1ccnc1C	2037946906	YAQVLXJMDJJNNG-UIOOFZCWSA-N	502.011	3.309	0	40	KGAB	
COc1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2=O	937794	QYAGWVWOTKEQMI-OAHLLOKOSA-N	502.479	3.404	0	40	KGAB	
COC(=O)c1ccccc1NC(=O)c1cc(C(=O)O)c(C(=O)Nc2ccccc2C(=O)OC)cc1C(=O)O	1741212	VDFDGRWEMBMHPD-UHFFFAOYSA-N	520.450	3.161	0	40	KGAB	
CCOC(=O)CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)ccc1C	2298997	IFDBMUQVXOCSEO-UHFFFAOYSA-N	549.609	3.054	0	40	KGAB	
CC(C)C[C@@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F	6135048	UNMBATLIHFYRCH-REWPJTCUSA-N	512.561	3.361	0	40	KGAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)c1C	12473217	CFPDNKWQBIPRRD-GCJKJVERSA-N	525.606	3.263	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccccc2SCC(=O)NC2CCCCCC2)cc1	12537910	WCSAZTHDFRJEQS-UHFFFAOYSA-N	519.645	3.061	0	40	KGAB	
COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)C(=S)NCCCN2CCOCC2)cc1	19825421	YBUAPRRYHCISDO-UHFFFAOYSA-N	510.660	3.144	0	40	KGAB	
COc1ccc(CCN(Cc2cc3ccc(C)cc3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1OC	20081598	JQBFOJZMIBFPRS-QHCPKHFHSA-N	518.618	3.264	0	40	KGAB	
CCc1ccc(N2C(=O)NC(=O)[C@@](Cc3ccc(OC)cc3)(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1	70669801	AOXXHWWAXWKIAF-MKVNITDJSA-N	554.647	3.351	0	40	KGAB	biogenic
CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(s/c(=C/c4ccccc4Br)c3=O)=N[C@]12c1ccccc1	98045771	UJXGQTSCGXDWSB-KQAMPPAFSA-N	560.477	3.381	0	40	KGAB	
CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)C1=NO[C@@H]2C(=O)N(c3ccccc3C)C(=O)[C@@H]12	100355280	FYINLDCUZWYFKP-RDPSFJRHSA-N	500.511	3.101	0	40	KGAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1cccc(Br)c1	101295156	QPBXJFCOGNCRFC-MSZDEVHKSA-N	536.357	3.462	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105497153	TXMZAWVMPUNWQF-PNZYDNNZSA-N	538.622	3.223	0	40	KGAB	
Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)cc1	139079180	VDKJAAGRRLIEBJ-KRWDZBQOSA-N	502.365	3.050	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)ccc1OC	222924879	XDQOQOAGKANSPH-SANMLTNESA-N	551.665	3.492	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2cccc(C)c2C)cc1	224213476	SSIVLSQKZNVOGD-UHFFFAOYSA-N	559.710	3.253	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224952756	SBVZAGUFKZIVLC-DEOSSOPVSA-N	503.665	3.083	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260730573	JWZUKKLICWNWSB-GOSISDBHSA-N	571.481	3.308	0	40	KGAB	
Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)c1	408653120	ICBWPUMSHNCFDK-QGZVFWFLSA-N	502.365	3.050	0	40	KGAB	
Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1	408681559	XULRPZCJZKPXBR-UHFFFAOYSA-N	534.685	3.433	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408823617	FMSBZZXZUAEYPL-IGSWSUAKSA-N	536.606	3.049	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccs2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1	408841925	MJYKTKKTQFDZAR-DUBROFONSA-N	512.609	3.103	0	40	KGAB	
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OC)c(I)c2)C1=O	409020475	PRRCAEWJRQAJBY-MRACZJACSA-N	645.209	3.436	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1	409154461	OOSGOBXXDUWSIL-MFISQUFLSA-N	584.698	3.384	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@H]1c1ccccc1OC	409158540	TYMABPNWMMPFPZ-AYTQJLEDSA-N	588.730	3.113	0	40	KGAB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@]1(CC(=O)N2)C(=O)N(Cc2cc(F)cc3c2OCOC3)c2ccccc21	524734094	WCMASWWZGHJOIU-NDEPHWFRSA-N	552.526	3.028	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1cc(C)cn1	585280362	NIBZHTJZSCBBEK-SSEXGKCCSA-N	536.673	3.452	0	40	KGAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CN(C(=O)CCOc3cccc(F)c3)CCO2)ccc1Cl	585287423	WLQNJPTXVOBVTP-HHHXNRCGSA-N	535.012	3.482	0	40	KGAB	
COCCOc1ccc(CN2CCC(N=c3nc[nH]c4sc(C(=O)N5CCOCC5)c(C)c34)CC2)cc1OC	585295156	NLVZILMSWBEUIQ-UHFFFAOYSA-N	555.701	3.004	0	40	KGAB	
Cc1c(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCNC3=O)C2)nnn1-c1ccc(Cl)cc1	643554945	SPEGHIZAKXMIOZ-HHHXNRCGSA-N	524.021	3.362	0	40	KGAB	
CN1CCC[C@@H](CNC(=O)Cc2ccc3c(c2)CN(Cc2ccccc2)CC(=O)NCCCCCO3)C1	643572989	LCHKZFKJAGIMTD-SANMLTNESA-N	506.691	3.368	0	40	KGAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)ccc3[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1	6136601	BXQAJUNMLDFXPT-NDEPHWFRSA-N	537.624	3.492	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)cc2)C[C@@H](C)O1	13096042	IOIZWMXJOUBCTI-GASCZTMLSA-N	509.510	3.336	0	40	KGAB	
Cc1cc(C)c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)O)c(C)c1	13129021	MAZWGIMDVXMNSD-XOBRGWDASA-N	503.404	3.128	0	40	KGAB	
O=C(Nc1ccc(-c2nnn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)cc1)c1ccc(F)cc1	13562100	GGDFKRNPTDVANV-UHFFFAOYSA-N	503.513	3.219	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	16740714	BJJXQZKYVIYJPX-SRKIZSPNSA-N	516.522	3.027	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)CCCc4ccccc4)CC3)cc2)n1	59924430	PNHUPGRFDBKFNS-UHFFFAOYSA-N	557.698	3.199	0	40	KGAB	
C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)Nc3cccc(F)c3)[C@@H](C)[C@@H]2[C@H]1O	67898984	GGYYZXCSHFEPAN-CCDHNYAISA-N	518.674	3.224	0	40	KGAB	biogenic,in-vitro
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4ccccc4OC)CC3)cc2c1	100354150	JPXPBEFLOHIBIT-MHZLTWQESA-N	541.612	3.475	0	40	KGAB	
CC[C@H](c1nnnn1Cc1ccc(OC)cc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1	100375820	ZCWQRQJSRQGGSY-LADGPHEKSA-N	532.601	3.433	0	40	KGAB	
COc1cc(-c2nnc(SCC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)o2)cc(OC)c1OC	102995653	PIPIEBYGWCVUTL-GOSISDBHSA-N	533.628	3.070	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl	103024415	YDAUPXMZSDTYOR-XDHOZWIPSA-N	570.476	3.481	0	40	KGAB	
COc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC	224546634	AIYBEKUQKFIXBX-UHFFFAOYSA-N	553.681	3.356	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224698039	JVTJCQKQZMJHLZ-FFZOFVMBSA-N	504.425	3.032	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	225399778	UFQUKFXWCVFOPK-XMMPIXPASA-N	503.665	3.412	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	225452870	BIJRLVUYDZMALN-HNNXBMFYSA-N	530.872	3.340	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	225505032	NMGRYPWIJHEEJW-SANMLTNESA-N	507.656	3.401	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260785122	LJOLVYFDLOKSBE-HXUWFJFHSA-N	503.665	3.410	0	40	KGAB	
COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)c1	260813645	SUVUAQBIGSJLTC-OAQYLSRUSA-N	515.676	3.490	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	260864315	ADUDRBDNRLUWBC-LEWJYISDSA-N	503.665	3.226	0	40	KGAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1ccc(Br)cc1	408657928	QBUBVIKWDCNTPI-GFCCVEGCSA-N	529.174	3.431	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408911361	NEDPSVYGFDMVLC-WLGHQHAYSA-N	538.622	3.223	0	40	KGAB	
COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cn(CC(=O)N5CCOCC5)c5ccccc45)c(=O)n32)c1	409165828	AKUBTSDYCGNRGU-XKNCUGLGSA-N	644.750	3.018	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1	409166569	FGJYOTVBRUGYMW-FJSZTYFPSA-N	637.780	3.157	0	40	KGAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)c1O[C@@H](C)C(=O)O	409401366	SUXWINYNTZPWTQ-LWHXSLQUSA-N	537.319	3.172	0	40	KGAB	
Cc1nc(S(=O)(=O)N2CCC(N3CCN(c4ncc(C(F)(F)F)cc4Cl)[C@@H](C)C3)CC2)cn1C	618255804	AFKNUXRFOUFPKQ-AWEZNQCLSA-N	521.009	3.160	0	40	KGAB	
COc1ccc(NC(=O)CN2CC[C@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)c(OC)c1	2037879225	GNWPQRPYPQDUNO-BOSLPAGOSA-N	604.748	3.323	0	40	KGAB	
COc1cccc(CC(=O)N2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)c1	2037884957	LNDJWZWIBJPFTK-XNFLFYSQSA-N	559.707	3.445	0	40	KGAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4nc(C(F)F)c(Cl)c4C4CC4)[C@H]3SC2)s1	2798380	YGSHJEPLTCCPBF-FZKQIMNGSA-N	577.060	3.042	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)c2nnc3n2CCC3)c1	3192072	UEFYFHYHKSIDOY-QHCPKHFHSA-N	506.632	3.450	0	40	KGAB	
CCOC(=O)Cc1csc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)n1	3217821	KIVQFRNTCPRJDA-UHFFFAOYSA-N	503.602	3.400	0	40	KGAB	
COC(=O)c1ccccc1NC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	6135721	KSVKDSNPHCCZHB-UHFFFAOYSA-N	510.616	3.237	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1	9525928	SEOBJEMAWRWWHU-INIZCTEOSA-N	501.967	3.321	0	40	KGAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1	12477740	PSJBXHQZVRNQDN-ILBGXUMGSA-N	520.634	3.321	0	40	KGAB	
CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC	12534967	DLAJOIPLCNCQIJ-UHFFFAOYSA-N	521.590	3.005	0	40	KGAB	
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1)NC1CC1	13524064	JPKHUHKQOWLELS-UHFFFAOYSA-N	519.693	3.232	0	40	KGAB	
CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2nc(C)cc(N3CCCC3)n2)CC1	17315596	JSRZFRKNCZLRNM-UHFFFAOYSA-N	510.458	3.057	0	40	KGAB	
COC(=O)c1cccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)c1	38145897	CEFWXYJKPNATGY-WXVAWEFUSA-N	595.674	3.351	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)S(C)(=O)=O)c(OC)c1	59888454	PSDZLKTXUSFHAB-UHFFFAOYSA-N	533.628	3.218	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4C)CC3)cc2)n1	60028582	OHYZZLFYHLTQIL-UHFFFAOYSA-N	557.698	3.383	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc(F)c1	100294743	CIINUPZUWPZBMI-ZUDGJFPWSA-N	531.606	3.112	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)c2)cc1	102996629	BWDJFZXLSLQZCF-UHFFFAOYSA-N	559.666	3.468	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)N1CCc2cc(Br)ccc21	222830550	ONNQSBXEDCNSNV-UHFFFAOYSA-N	515.813	3.092	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	261011236	UJECZZJVKMJSSH-LJQANCHMSA-N	519.664	3.110	0	40	KGAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)cc(C(=O)OC)c1	408677795	RPOOZZLFGHMUCU-UHFFFAOYSA-N	512.540	3.387	0	40	KGAB	
Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)c1	408695103	PHNYTXQMXSAOTB-UHFFFAOYSA-N	519.689	3.350	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409174609	VQINVPCIGLVGFP-IOKRJLGCSA-N	544.532	3.137	0	40	KGAB	
CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)C1=O	409205854	KTUSGSUDRXHXKA-PFJSLNBISA-N	516.366	3.388	0	40	KGAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3I)cc2)nc(OC)n1	945110	ZTHCXWBKGCGJGY-UHFFFAOYSA-N	540.339	3.152	0	40	KGAB	
CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	1805277	MNJDRJDVPXLKOQ-FEYWKWKCSA-N	501.608	3.232	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	6227315	KJDIKYQRIADKML-KZIRBZLESA-N	503.374	3.162	0	40	KGAB	
Cc1ccc(S(=O)(=O)Oc2ccc([C@H]3c4c(n(C)c(=O)n(C)c4=O)N=C4c5ccccc5C(=O)[C@H]43)cc2)cc1	8396064	SFSCIDBLQNOCGR-PKTZIBPZSA-N	541.585	3.239	0	40	KGAB	
CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(OC)c3)c(=O)n21	8452472	GEJOEPAMWOJERN-RJFKIUDMSA-N	596.658	3.068	0	40	KGAB	
CCn1cc2nc(SCC(=O)Nc3cc(OC)ccc3OC)n(Cc3ccc(OC)cc3)c(=O)c2n1	9940073	XXHBEWHOHUXMAX-UHFFFAOYSA-N	509.588	3.418	0	40	KGAB	
NC(=O)N[C@H](CC(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCC2)c1cccc(Oc2ccccc2)c1	13129719	GMZUNSNDQJOPRJ-LJQANCHMSA-N	522.583	3.409	0	40	KGAB	
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(CO)(CO)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1O	39560158	AMUBZPULDIMIKH-XEYPBIKZSA-N	520.707	3.120	0	40	KGAB	biogenic,in-vitro
CCCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccn2)CC1	64528229	NHSFQIHOYMIPMW-UHFFFAOYSA-N	608.686	3.284	0	40	KGAB	in-vivo
COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc(OC)c1OC	66113796	UBVVLRIUOOGZLE-RMKNXTFCSA-N	539.006	3.345	0	40	KGAB	
COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(OC)c(OCC(N)=O)c2)cc1	96115362	GYTYRXXDTICQRB-JYFHCDHNSA-N	516.506	3.206	0	40	KGAB	biogenic
CC(C)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](c5ccccc5O)[C@H]34)[C@@H]2C1=O	101174940	JCKKXGZNNQHJKE-FBGBAGOJSA-N	514.625	3.115	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cc(Cl)cc(Cl)c4)[nH]c(=O)c32)cc(C(=O)OC)c1	102356253	HIRNRSFATXAYPQ-INIZCTEOSA-N	560.350	3.458	0	40	KGAB	
CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl	102778014	VIBSYZOZUWVEAW-FQEVSTJZSA-N	530.430	3.180	0	40	KGAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)Oc2ccc(Cl)cc21	140351388	WWQOJDFRMCPSIL-OAQYLSRUSA-N	539.994	3.446	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCCO2	222698829	AZCMFRWTCDNPIP-FQEVSTJZSA-N	531.675	3.254	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)NCCSc1ncn[nH]1	222838255	DZGPHANVBCTWOP-UHFFFAOYSA-N	502.405	3.200	0	40	KGAB	
COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccc(F)cc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1	222861074	OQMGVSQHVHHVJX-QFIPXVFZSA-N	555.672	3.372	0	40	KGAB	
O=C(NCCc1ccccc1)[C@H]1CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)c2ccccc2O1	222898191	GSHLLZDIMRCNRF-HHHXNRCGSA-N	533.650	3.213	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222921118	CMWABOKTQYOQBR-IBGZPJMESA-N	509.072	3.123	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223116601	KLEPGLWOOFMEJW-SANMLTNESA-N	540.661	3.215	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223833629	FOCBSKDNVGDCTN-QGZVFWFLSA-N	513.035	3.035	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1	224432260	OEWMNTJWUXYJFN-LJAQVGFWSA-N	581.716	3.291	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224432467	WPXMRWGVULJEGC-FQEVSTJZSA-N	503.665	3.213	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(F)cc3)Oc3cc(C)ccc32)cc1	224520463	VNQJGCPQQXRHMU-DEOSSOPVSA-N	500.548	3.294	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225144724	SNQKEANVDFBMPM-JOCHJYFZSA-N	503.665	3.412	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)(C)C)c1	260792211	NONJKYOEQNOEAU-OAQYLSRUSA-N	532.707	3.257	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3ccccc32)cc1	260947629	WPHUUFNAUPCJFW-KOSHJBKYSA-N	514.625	3.232	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)cc3Br)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409042102	XMUVGUSSOZUBRA-FVTDTAELSA-N	661.527	3.226	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@H]1c1cccc(OC)c1	409163613	VACRFERKDQACNA-MFISQUFLSA-N	584.698	3.384	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)ccc1OCC(=O)N1CCOCC1	409198591	IDYSTAJXJWTVCI-NDENLUEZSA-N	579.553	3.415	0	40	KGAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409389539	QGZAZRCSJCXWGC-NPJIAGGLSA-N	561.660	3.332	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)Cc1nnnn1C1CCCC1)OCCO3	1373762	AATOUNYFPPUOHW-UHFFFAOYSA-N	516.558	3.332	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccc(OC)c(OC)c1)C(=O)Cn1nnc(-c2ccc(C)o2)n1	6820969	CASMDMQOIQBSAA-OAQYLSRUSA-N	524.622	3.167	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)N[C@H](C(=O)O)C(C)C	70699812	JYLPFANNGTZEQO-IGRGDXOOSA-N	530.625	3.394	0	40	KGAB	biogenic
O=C(NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)[C@H]1CCCCN1S(=O)(=O)c1ccccc1	97674621	OZCUZGJVAUMYMN-DXAMHKDYSA-N	517.604	3.222	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2cccs2)C(=O)CNC(=O)c2ccco2)cc1OC	100413021	SUFMIWHZDISLBN-CLOONOSVSA-N	541.626	3.153	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	100534245	GJPHNSJVPOIYTK-VVOOWDFBSA-N	620.465	3.429	0	40	KGAB	
Cc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2ncn(Cc3ccccc3)c(=O)c12	101424311	IFXCRBOVGYIMBB-UHFFFAOYSA-N	524.624	3.088	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	216398941	TVCVGFKUPFMNQZ-DEOSSOPVSA-N	565.633	3.014	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	222403963	RWIIIBJTISDAGK-NRFANRHFSA-N	539.654	3.371	0	40	KGAB	
CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1	222656670	RORJVZXIYPDBOV-AREMUKBSSA-N	537.638	3.110	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222945266	QPLSZHCVPUIBNL-HXUWFJFHSA-N	510.454	3.077	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223121950	JEJFWVOZWVDQJB-IBGZPJMESA-N	530.872	3.422	0	40	KGAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](CC)C(=O)NC)S(C)(=O)=O	223234810	CHVRVPZRESKYMD-NRFANRHFSA-N	507.628	3.324	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224181535	DUDFWXRRIONJHH-DEOSSOPVSA-N	543.686	3.398	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224292465	YBAHPGCPYJYRCD-IBGZPJMESA-N	507.628	3.098	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224463924	XMMAYCGSJVXTNA-SFHVURJKSA-N	510.056	3.304	0	40	KGAB	
CC[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O	224580733	MBDMOSZYXGAMBV-NRFANRHFSA-N	510.056	3.042	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224926064	NGVAEJRDZWRPPF-QFIPXVFZSA-N	519.664	3.049	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225066477	VRVSSICDUKNJKX-VQTJNVASSA-N	519.664	3.110	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1	225459389	WFNSYCMWFHPBRR-UHFFFAOYSA-N	611.717	3.277	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)S(=O)(=O)N(C)C)c1	260761197	SQLRWAXNPPCLQB-JOCHJYFZSA-N	502.681	3.167	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	260802020	QWRXEKPXCFFUSK-OAQYLSRUSA-N	543.686	3.398	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260896401	MZRQOVIOXFNRTB-GOSISDBHSA-N	540.082	3.313	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1	408587940	AQVKHJWHLBHYRI-RQZCQDPDSA-N	532.347	3.151	0	40	KGAB	
CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	408594851	CNVLNTQDFCAMGV-INIZCTEOSA-N	511.604	3.244	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	408926955	NXPNKJURXRHTHA-OWMRDYPQSA-N	580.400	3.013	0	40	KGAB	
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(=O)OC)c(OCC)c1	409047825	VAOVHCCCWFPLQZ-JEYMYLTASA-N	703.564	3.445	0	40	KGAB	
COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)N(C)c5ccc(Br)cc54)c(=O)n32)c1	409113571	HJHVGWWIJRPPKR-MOBKVPTQSA-N	582.476	3.305	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1	409164229	FGELXYRBWKHQGN-PZDOZLBDSA-N	530.549	3.417	0	40	KGAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccncc5)ccc41)CC[C@@H]3O)N(C1CCC(F)(F)CC1)C2	514287442	CJEATBZBDSRBNP-QIXRUXETSA-N	584.664	3.306	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	1278086	CCFYECHRDMABMS-HVUZKSCUSA-N	555.653	3.263	0	40	KGAB	
COC(=O)C1=Cc2cc(OC)c(OC)c(OC)c2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]1C(=O)OC	5809495	IMZGATWONIEBEF-FPOVZHCZSA-N	502.516	3.229	0	40	KGAB	
CC[C@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12	15320394	GDCCEAZLXYOVIS-UCUIACNSSA-N	520.589	3.005	0	40	KGAB	
Cn1c(=O)n(C)c2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)Cc4c(Cl)cccc4Cl)C3)ccc21	26110767	ZTPGDHFTJJPOPK-AWEZNQCLSA-N	511.431	3.364	0	40	KGAB	
CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C(=O)N1CCCC1	26115310	QXNDMEJMNFFXCA-UHFFFAOYSA-N	509.675	3.230	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(O)c(OC)c4)c(=O)n32)cc1	35264264	UTOGAZKCWMYJFI-MGSPXPDISA-N	508.596	3.300	0	40	KGAB	
COc1ccc(OC)c(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@H]3CS(=O)(=O)C[C@H]32)c1	59671394	LPZDJWOZVLCFRX-FUHWJXTLSA-N	540.461	3.180	0	40	KGAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(C)cc4s3)cc2)CC1	60209247	NSYVUGJYBMMFDH-UHFFFAOYSA-N	559.714	3.276	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	100298154	LCFTXSGTTZXZQF-MZANGIHLSA-N	580.659	3.148	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(S(=O)(=O)c2ccc(Br)cc2)o1	101083084	WNGPRILBUSMDQO-UHFFFAOYSA-N	555.428	3.148	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105497317	ZRFURYFWQLTCFG-QARYAGPDSA-N	566.632	3.140	0	40	KGAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)C1	222608848	HUABPAWLEYHYFU-IERDGZPVSA-N	523.007	3.107	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222820202	UMEVQNWDRNPOAR-NRFANRHFSA-N	540.082	3.455	0	40	KGAB	
COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccc(F)cc2)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	222856107	WTAWLYKSXPZFLJ-HSZRJFAPSA-N	613.708	3.010	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223691182	WQOWWZMLTQQCCW-QFIPXVFZSA-N	533.691	3.234	0	40	KGAB	
COc1ccc(OCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	223717564	LWRIPVRFPZUYFP-UHFFFAOYSA-N	514.600	3.411	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223868470	BGXSXGLWEKCYJB-HNNXBMFYSA-N	501.983	3.328	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223901739	AVLBDMPTHFNQKO-GOSISDBHSA-N	524.481	3.467	0	40	KGAB	
COc1cc(OC)c(S(=O)(=O)N2CCC(COc3ccc(F)cc3)(CC(N)=O)CC2)cc1Cl	257245810	IRECAUDTFOGIRK-UHFFFAOYSA-N	500.976	3.222	0	40	KGAB	
CCc1noc(C)c1C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCOCC2)C1	257275935	NRPMQDKBAUIINM-UWJYYQICSA-N	520.424	3.467	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	260909243	FQVMIADOCMWWLN-YKSBVNFPSA-N	503.665	3.492	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	261035828	XZSHYCWFRKZNOG-RTWAWAEBSA-N	503.665	3.492	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	261048503	ZSQRZRMQKXCLTM-UXHICEINSA-N	519.664	3.110	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)cc(C)cc2C)C1	408593270	NDNLIYFUAFBFQV-GOSISDBHSA-N	504.605	3.455	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cccc(OC)c4OCC)c(=O)n32)cc1OCC	408943599	LQYHQAFPXXIPFZ-BCGDRIGESA-N	538.622	3.223	0	40	KGAB	
Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cc(Br)c(I)o2)C1=O	408954453	SZZOOWUVCMUWKD-QPEQYQDCSA-N	530.116	3.487	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1	409025622	UZUCWEUQJOBCSS-UHFFFAOYSA-N	534.631	3.100	0	40	KGAB	
Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CN(C(=O)COc3ccccc3C)CCO2)ccc1Cl	585285546	LGLXRBDFDMONFW-MHZLTWQESA-N	517.022	3.261	0	40	KGAB	
CCOc1ccc(CN2CCC(N=c3nc[nH]c4sc(C(=O)N5CCOCC5)c(C)c34)CC2)cc1CN(C)C	585293165	RORPYGHOMJVNFL-UHFFFAOYSA-N	552.745	3.431	0	40	KGAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(C(C)C)cc2)CC(=O)N[C@H](Cc2ccccc2)C1=O	643578648	CSZZAPDWJVQHCG-XZWHSSHBSA-N	614.743	3.462	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCOCCOCCOCCN	1775937479	NEFJJLSTXCBUOY-SBPNQFBHSA-N	704.865	3.153	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	628806	OQQFLBLVTOPIEY-VVOOWDFBSA-N	587.448	3.113	0	40	KGAB	
Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)nc3ccccc3c2=O)cc1	3235002	XRFGIXRUMOEOKS-UHFFFAOYSA-N	550.662	3.446	0	40	KGAB	
CC(C)C[C@H](C(=O)N1CCOCCOCCN(C(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)CCOCC1)N1C(=O)c2ccccc2C1=O	4018416	HNSZTDXGVSPRHK-ROJLCIKYSA-N	704.821	3.129	0	40	KGAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1	6281298	NILUGYJLCQMVFV-VWLOTQADSA-N	515.574	3.478	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1cccs1	8424717	LTQINUYSWPSMNB-GANRHZMWSA-N	505.415	3.328	0	40	KGAB	
COc1cc(OC)c(NC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1Cl	9459806	RAMCGARIHPCXDH-INIZCTEOSA-N	524.039	3.210	0	40	KGAB	
COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1ccc(C)o1	12714652	ZZTHTULFZOLJCK-OAQYLSRUSA-N	511.604	3.490	0	40	KGAB	
CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)Oc2ccccc21	13679590	MPHGAZZYUTZODV-HSZRJFAPSA-N	515.613	3.352	0	40	KGAB	
CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(SCC(=O)NC[C@H]5CCCO5)ncnc4c23)CO1	20395129	VMPFUGNGKGSPBN-OAHLLOKOSA-N	529.688	3.315	0	40	KGAB	
CN(C)S(=O)(=O)N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1F	30755316	QRPDSHURIJRJQP-UHFFFAOYSA-N	510.635	3.372	0	40	KGAB	
CCN(C(=O)COC(=O)c1ccccc1Oc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	32666484	YNEVTQJJZODBLC-UHFFFAOYSA-N	514.538	3.169	0	40	KGAB	
O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5c(Cl)cccc5Cl)c4n3)CC2)cc1	150374964	QZGFGGWOEFDGME-UHFFFAOYSA-N	638.559	3.291	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	216359834	ORPVZNXJCYOBAF-UHFFFAOYSA-N	524.448	3.093	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)s1	222554320	XGPAXJDBXXLZJV-UHFFFAOYSA-N	506.631	3.254	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223620840	SVVLUUOWKYCYDE-QFIPXVFZSA-N	536.670	3.169	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223621786	ZTBLPCFPLCUTPX-QFIPXVFZSA-N	529.659	3.342	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224153993	IPWXLCABKUNJGI-HXUWFJFHSA-N	510.056	3.367	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225036704	DMQHVBWESPWJNS-GOSISDBHSA-N	525.618	3.463	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225506557	COFFKMDKDAXTLW-VWLOTQADSA-N	523.655	3.156	0	40	KGAB	
CNc1nc(-c2ccc(OC)c(NC(=O)COc3ccc(S(=O)(=O)NCCOC)cc3Cl)c2)cs1	226082899	PXEAJHXLWJOOQE-UHFFFAOYSA-N	541.051	3.456	0	40	KGAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)ccc1O	409090026	PVOWHWZWSLWOCA-ZMIGGIFCSA-N	521.639	3.217	0	40	KGAB	
COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(OCc4ccc(C(=O)O)o4)c(OC)c3)C2=O)cc1	409385108	JDWBEJNCAMQDHO-ODLFYWEKSA-N	521.482	3.105	0	40	KGAB	
CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CN(C(=O)Cc3ccccc3Br)CCO2)CC1	2037905371	RRJJCXWPTRZVBT-AREMUKBSSA-N	564.908	3.486	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@H]1c1cccs1	685384	LZNJSWFGALAMJO-UHHZJNINSA-N	560.701	3.342	0	40	KGAB	
COc1cc(-c2nnc(SCC(=O)Nc3ccc(C)cc3Br)n2N)cc(OC)c1OC	2438009	MZPRTXAGJUXQCK-UHFFFAOYSA-N	508.398	3.486	0	40	KGAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc3ncccc3c2)cc1	6245098	RMVNLAZXFXZRIW-YKSBVNFPSA-N	544.637	3.364	0	40	KGAB	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(C)=O)C[C@@]21C	8739224	FFTHDBXUCIOLQT-KWLRHZRUSA-N	504.551	3.362	0	40	KGAB	
C[C@]12C[C@@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CSC(=S)N1CCOCC1	8964555	GMQFYOHBEHRUEM-HZUWDXEBSA-N	507.718	3.140	0	40	KGAB	biogenic
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1C	12473291	NWKJWMJQAQUBTI-KNQAVFIVSA-N	525.606	3.263	0	40	KGAB	
CCCCCCN1C(=O)NC(=O)[C@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCc4ccccc4[C@@H]32)C1=O	13554569	TXZDDRHJALNORG-KPURRNSFSA-N	513.598	3.308	0	40	KGAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1	16322401	ASIVTZHMWKHMPU-MRXNPFEDSA-N	521.592	3.428	0	40	KGAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4F)CC3)cc2c1	19826152	ZGWQGDRPOGTCQP-CPJSRVTESA-N	503.582	3.053	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1C	20111191	QJUKHBMLPVKYPI-UHFFFAOYSA-N	523.677	3.363	0	40	KGAB	
O=C(NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)C(=O)Nc1ccc(Br)cc1	22228949	QALJJJOMOXJBQR-UHFFFAOYSA-N	508.438	3.358	0	40	KGAB	
CCOc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(CC(=O)NC4CC4)cc3)c(=O)c3ccccc32)cc1	35377841	FZYCTBHCXCJHHB-UHFFFAOYSA-N	512.566	3.011	0	40	KGAB	
CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)C1	59923243	CHTHMHJMQHBPIV-CQSZACIVSA-N	535.475	3.251	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	100303873	AYXZZSKDDFAGGJ-AZUOUTSGSA-N	585.638	3.094	0	40	KGAB	
CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	100385063	HZJDLGJSDGJLJQ-OAQYLSRUSA-N	538.630	3.454	0	40	KGAB	
CCCCCc1ccc(C(=O)CCC(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1	102956733	JDQAARMVJNTSQH-UHFFFAOYSA-N	534.613	3.069	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)c2c1	103015491	ACSLPDHKRUEBJI-UHFFFAOYSA-N	532.644	3.008	0	40	KGAB	
CCOC(=O)C1=c2s/c(=C\c3ccc(OC(C)C)c(OC)c3)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1ccc(OC(C)C)c(OC)c1	150495939	ODTCEANCKSBLSB-MJRUJHQZSA-N	638.739	3.142	0	40	KGAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)C1	222624667	OFYYRYBOELNKLF-RLWLMLJZSA-N	567.639	3.346	0	40	KGAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	224072171	YWIZZJQXEAZMCA-JOCHJYFZSA-N	553.681	3.495	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224543035	RZHWPWQSAWWFEK-DEOSSOPVSA-N	519.639	3.467	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224619245	JVJXXJUNBVLWCX-XMMPIXPASA-N	520.671	3.327	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O	225727343	MHXWSRNXOLABPT-QFIPXVFZSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@H]3[C@H](C2=O)[C@@]2(N[C@H]3[C@H](O)c3ccc(Cl)cc3)C(=O)Nc3ccccc32)cc1OC	247940392	WTUMFIBVVMVIOG-KCIRMXFQSA-N	562.022	3.054	0	40	KGAB	
COc1ccccc1-c1nc2sc(=Cc3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2n1	254480212	IGNHBXWWLAVAKO-UHFFFAOYSA-N	502.346	3.071	0	40	KGAB	
CCOc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCC(=O)Nc1cccc(OC)c1	256055517	JNUSSOMVOSZMIC-UCQKPKSFSA-N	529.578	3.186	0	40	KGAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3nc(C)cc(O)n3)c2)C1	260710275	GHFDSPPDHHRYFS-KRWDZBQOSA-N	500.552	3.345	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	260754858	BWMMXZQABIMOKR-HXUWFJFHSA-N	501.649	3.246	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1	408587747	CBSPUAATPLKPRI-UHFFFAOYSA-N	526.995	3.192	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1	408594361	QBYBYWHQCZDELQ-SFHVURJKSA-N	541.592	3.472	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)cc1	408704449	NOVCGYLXYQFHTO-QGZVFWFLSA-N	561.638	3.060	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@H]3C(=O)NC(=S)N(c4ccc(C)c(C)c4)C3=O)c(=O)n2[C@H]1c1ccccc1OC(C)C	408830664	GHFUGEYCZGHFMA-OYLLOQDESA-N	632.764	3.218	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c(Br)cc1OCC(=O)O	409011904	PANRITROOWXNFG-CIAFOILYSA-N	590.452	3.306	0	40	KGAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(O)c(Br)c2Br)C1=O	409249228	MWIAZEOHTWOYPU-KPKJPENVSA-N	555.179	3.466	0	40	KGAB	
COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(C)cc2)ccc1OC(C)=O	409377087	GFCQIBJKSYDBMA-KAYWLYCHSA-N	623.567	3.337	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCC(=O)O)c(Br)c3)C2=O)o1	409398058	BOWHOAYXDBAFML-MLPAPPSSSA-N	513.684	3.038	0	40	KGAB	
CCc1noc(CCC(=O)N(C)CCCC[C@H]2C(=O)N(C)CCCCCOc3ccccc3C(=O)N2C)n1	643559332	GPSIQMSXJWEGHM-QFIPXVFZSA-N	527.666	3.355	0	40	KGAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)c2cccnc2)cc1	643583531	GJIRTSABBAPGMB-UHFFFAOYSA-N	549.697	3.402	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc(C(=O)OC)c1	3229070	PMEZZTJFNILNIJ-HXUWFJFHSA-N	514.581	3.076	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	4461275	YREQMNFPAXIHOT-VTAYSDJUSA-N	570.623	3.408	0	40	KGAB	
CC(C)CCNC(=O)[C@H](c1ccc(O)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6134517	RISHWMHDMZJFLP-NOZRDPDXSA-N	524.597	3.096	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccccc1	8385929	BRSXUDQJAAMZTR-HJANLVRMSA-N	541.629	3.365	0	40	KGAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3ccccc3)CC1)n2CCCSc1nc2ccccc2o1	9969554	GDBUNVJAIVBLJY-UHFFFAOYSA-N	517.615	3.074	0	40	KGAB	
CC(=O)N[C@H](Cc1ccccc1C)C(=O)NC1CCN(c2c(Cc3ccccc3)c(C)nc3ncnn23)CC1	13565750	IMKWLGGKVMPHAU-HHHXNRCGSA-N	525.657	3.164	0	40	KGAB	
COc1ccc([C@H](CNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)N2CCCCC2)cc1	32969131	JZVTWMUOTYRICJ-QFIPXVFZSA-N	524.481	3.470	0	40	KGAB	
COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c1OC	38145731	CMSARTWVCMBUKC-BTYSJIOQSA-N	586.649	3.477	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(Br)cc1	59924763	ACHZZCASSHIMNY-UHFFFAOYSA-N	539.433	3.050	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	60016033	XBXOXYVSEOCIRX-UHFFFAOYSA-N	547.630	3.453	0	40	KGAB	
CCOc1ccccc1CNC(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1	67338522	NQKKBYALIDENIH-UHFFFAOYSA-N	525.675	3.359	0	40	KGAB	
COc1ccc(NC(=O)Cn2c3cc(=O)n(CCCN4CCOCC4)c(C)c3c(=O)n2-c2nc3ccccc3s2)c(OC)c1	97948938	JLGKJCVXHKMPHV-UHFFFAOYSA-N	618.716	3.250	0	40	KGAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)C1c2ccccc2Oc2ccccc21	103012281	CANYEGXPPLQUAP-UHFFFAOYSA-N	535.622	3.420	0	40	KGAB	
COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2cccc(I)c2)c1	105355781	ODHUZKSIRVNHAI-UHFFFAOYSA-N	525.368	3.041	0	40	KGAB	
Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@](Cc2ccccc2)(C(=O)O)N[C@H]3c2cccc(O)c2)c([N+](=O)[O-])c1	110564469	HKDBSVKMNUWTEH-NBCVKUGOSA-N	501.495	3.125	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1	222428655	DGQQJFIEVQNLJC-DEOSSOPVSA-N	503.665	3.492	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222670176	FEKIKHCNHNZFLJ-FQEVSTJZSA-N	531.675	3.336	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223435285	OVZODTXZXYIQCT-OAQYLSRUSA-N	535.638	3.433	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224151599	PBUVNNDZIBLLTK-MRXNPFEDSA-N	550.475	3.316	0	40	KGAB	
O=c1sc2cc(S(=O)(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2n1Cc1ccc(Cl)cc1	224501802	GAWDBPLILARRLU-UHFFFAOYSA-N	624.162	3.143	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224579890	VQOIWGYBXRXLAD-DEOSSOPVSA-N	561.701	3.345	0	40	KGAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1	224584119	DDZSJGXGVMCDGO-HSZRJFAPSA-N	506.068	3.030	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224900140	IKDNJKNZCNQNKE-XMMPIXPASA-N	561.701	3.202	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224999849	ZASHGAZTBCUYSB-HXUWFJFHSA-N	511.644	3.130	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	225199086	FVEJNLBUIXGLLJ-FQEVSTJZSA-N	585.679	3.080	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@H](OC(=O)Cc2ccccc2)[C@H](NC(=O)c2ccc(OCc3ccccc3)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	250754413	IGGWFPXBYOKOBE-SDGQUOILSA-N	633.650	3.301	0	40	KGAB	
CN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)CCCn3cccn3)CC2)CC1	257335065	YINUMYDURWOOLH-UHFFFAOYSA-N	502.059	3.169	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4OC)CC3)C2)cc1C	408558051	IEWYHBAXEVZZHS-NRFANRHFSA-N	501.649	3.152	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408764959	AQQSLVGIPBZEOZ-OFHGOEMBSA-N	589.464	3.292	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C)cc2)n2c(s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1	408860421	VIDTXOXURXRMOI-CSJROMOCSA-N	549.656	3.373	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	408988971	SVMAVCJVVPAUBV-VVNKCDPRSA-N	536.606	3.243	0	40	KGAB	
COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)N5CCCC5)c(OC)c4)c(=O)n32)c1	409152275	IUMSKBOAGYGNEN-ZSWKDXAVSA-N	635.739	3.214	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@@H]1c1cccc(OC)c1	409163614	VACRFERKDQACNA-RGDUZTMSSA-N	584.698	3.384	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3ccccc3OC(=O)c3cc(OC)c(OC)c(OC)c3)C2=O)o1	409409856	RHZVJNARCYQQQP-WOJGMQOQSA-N	536.493	3.404	0	40	KGAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(F)c3)C2)cc1OCCCN1CCCCCC1=O	585280110	JTEGGCYUWWFRST-YTMVLYRLSA-N	530.637	3.383	0	40	KGAB	
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)CN2CCN(c3ccccc3)CC2)c1	643584495	BOMSXHDXFPVKNI-SFLZAQIHSA-N	668.876	3.055	0	40	KGAB	
Cc1ccc(S(=O)(=O)Oc2cc(=O)n3cc(N4CCN(C(=O)OC(C)(C)C)C5(CC5)C4)ccc3n2)cc1	1857794670	JGLPREJTJBHQAQ-UHFFFAOYSA-N	526.615	3.360	0	40	KGAB	
CCOC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21	2068173	ODQYFUXNJBTGBK-HTAFUYNTSA-N	519.189	3.455	0	40	KGAB	
CC(C)N(C(=O)COC(=O)CNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl)C(C)C	3438284	CYAKEGNZBHLPDP-UHFFFAOYSA-N	504.230	3.223	0	40	KGAB	
CCOC(=O)CNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C(F)(F)F)c1	6546688	XADOFHNWVNVNJZ-LJQANCHMSA-N	567.521	3.050	0	40	KGAB	
CCOC(=O)CNC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(C(F)(F)F)c1	11758381	TYLXUBYDJLUBNE-UHFFFAOYSA-N	551.572	3.482	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C)n2C	12546308	ATAMOSSHEZJBPU-WSTZPKSXSA-N	506.669	3.021	0	40	KGAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(C2CCCCC2)CC1	20080871	MRHJJZQOAKTOAX-XMMPIXPASA-N	507.639	3.428	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)Cc2cccs2)cc1	20097889	KGOLMXAQOJWMBK-AREMUKBSSA-N	527.687	3.428	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)c1cccc(Br)c1	22273328	KQWWMSKUZOALJR-UHFFFAOYSA-N	509.163	3.458	0	40	KGAB	
Cc1ccc(SCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C)c1	23080085	SGROBWRZMFVMPQ-UHFFFAOYSA-N	524.643	3.108	0	40	KGAB	
CCOC(=O)c1nn(-c2cccc(F)c2)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)scc12	97958223	ABABUGGMABCJCB-UHFFFAOYSA-N	544.586	3.266	0	40	KGAB	
COCCNC(=O)[C@H](c1ccccc1F)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccc(C)cc1C	100410303	YYHLLMLFVYXLNF-SANMLTNESA-N	545.608	3.397	0	40	KGAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc2)no1	143681097	MJEMRBXNKNPROX-UHFFFAOYSA-N	518.617	3.457	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1	215961018	QYBHAHFLHGYNER-UHFFFAOYSA-N	553.431	3.203	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	222481007	QDIVFGBDLMDYTJ-VXNXHJTFSA-N	508.018	3.367	0	40	KGAB	
COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccc(F)cc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1	222861005	OQMGVSQHVHHVJX-JOCHJYFZSA-N	555.672	3.372	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223295256	ZIQQBOWFUVVACU-GRKNLSHJSA-N	607.729	3.152	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224142507	NOLUDTLDISGVIO-GOSISDBHSA-N	553.523	3.394	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)c1	224360883	IAVHUEFXWKJHRP-UHFFFAOYSA-N	617.746	3.269	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224580356	PCWPLGUTKAOCMK-QHCPKHFHSA-N	519.639	3.467	0	40	KGAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224598474	XJMPMJFZSFOPNB-HHHXNRCGSA-N	595.718	3.399	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	225197903	FSMOVJHFQSIDSW-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)c1	226045926	ZHTONVPMNGJWOZ-UHFFFAOYSA-N	531.656	3.050	0	40	KGAB	
COc1cccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260910313	XTQIIQRMBTVYIY-LJQANCHMSA-N	507.628	3.322	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl	408597614	ZPJQXTOXYNFTLY-UHFFFAOYSA-N	554.046	3.147	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)CC1	408636180	WWVCDQYDOZICLJ-UHFFFAOYSA-N	500.617	3.317	0	40	KGAB	
COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cc(Cl)c(Br)cc2C)CC1=O	408660059	UMMQNPBOYBACNW-ZDUSSCGKSA-N	568.808	3.103	0	40	KGAB	
Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(C(=O)OC(C)C)cc4)cc3C2=O)s1	408690962	XJTISHXQMRKMLL-UHFFFAOYSA-N	508.512	3.008	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)c(C)c3)C2)ccc1OCCn1cccn1	585280890	BQZHDAFYZACLPJ-GDLZYMKVSA-N	522.646	3.062	0	40	KGAB	
COc1ccc(-c2cc(C(=O)N3CCO[C@@]4(CCCCc5ccccc5OCCNC4=O)C3)nn2C)cc1	643554513	BOSKDESDYADLHD-LJAQVGFWSA-N	518.614	3.229	0	40	KGAB	
COc1cccc(-c2ccc3c(c2)OCCC2(CCN(C(=O)NCc4ccccc4)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1	1548890412	OZVIWLSGNHOTOE-IAPPQJPRSA-N	634.755	3.129	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3Br)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	8407424	MLPPSRSJRYYJGG-OVBPWOOMSA-N	587.448	3.307	0	40	KGAB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)N[C@H](C)C(=O)O)cc2)cc1	9034234	HKFAXEKNJUMEAI-OZHVRZOASA-N	508.552	3.123	0	40	KGAB	
O=C(NCC(=O)N(Cc1ccc2c(c1)OCO2)[C@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1	12486991	JJXWRTHFIRJFSD-SANMLTNESA-N	515.522	3.418	0	40	KGAB	
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)o2)c1	12714910	YGKZWRWUJKIYHD-KKSFZXQISA-N	511.604	3.026	0	40	KGAB	
Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(N3CCCS3(=O)=O)cc2)CC1	14077456	YXLBPRQQMPZCDL-UHFFFAOYSA-N	533.716	3.288	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(CC)cc3)c(=O)[nH]2)cc1	46016429	VRRREDGLLDKAJQ-UHFFFAOYSA-N	501.586	3.073	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4cc5c(cc4s3)OCO5)cc2)C[C@H](C)O1	60209438	TYTYGFSTNFPNPM-IRXDYDNUSA-N	546.671	3.031	0	40	KGAB	
COc1cc(/C=c2\sc3n(c2=O)N[C@]2(c4ccccc4)N(C)C(=O)N(C)[C@]2(c2ccccc2)N=3)cc(Br)c1O	98002777	MYYIEHNDDIGVMI-JPWWCHDGSA-N	606.502	3.095	0	40	KGAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc(C(=O)OC)c1	100074690	SZBULODHCSDODM-BKOMJCAWSA-N	544.969	3.026	0	40	KGAB	
COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N4CCN(S(=O)(=O)c5ccc6ccccc6c5)CC4)C3=O)ccc2c1	102994811	HLNVBHJPRINUTM-HKBQPEDESA-N	586.670	3.302	0	40	KGAB	
COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)S(C)(=O)=O	140085207	KLWAIMJHHGXFIH-INIZCTEOSA-N	568.077	3.349	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222589230	VKEQMNOUUYVOCD-JOCHJYFZSA-N	527.062	3.424	0	40	KGAB	
CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	222662162	FAADQEUHTHGNNR-KDYSTLNUSA-N	551.665	3.295	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223150180	XDTOHRCEOJEHAL-OAQYLSRUSA-N	519.664	3.192	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223531148	WUGASDMJGHHMRE-NRFANRHFSA-N	503.665	3.227	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223690903	WVSJQGKFLGHVSX-QFIPXVFZSA-N	533.691	3.234	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224047263	SQBYCSPCCGMXGI-XMMPIXPASA-N	503.665	3.227	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224236399	JBOIZZVYDHFHRX-SFHVURJKSA-N	520.051	3.454	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1	224324986	CBGDFAKQAGEVEC-AREMUKBSSA-N	606.122	3.276	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225156801	BPCSPNJPURZHEJ-ZWKOTPCHSA-N	527.062	3.424	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225725305	KMHMTDBGRZNFFL-KRWDZBQOSA-N	550.475	3.173	0	40	KGAB	
CC(=O)N[C@@H]1[C@H](Sc2nnc(COc3cccc(C)c3)n2C2CCCC2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	248032597	QQQQPUYNMIJWOA-ZCHCROJCSA-N	618.709	3.029	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc(C)c4C)CC3)C2)c1	408590513	HQRUUUXYCMKNOE-OAQYLSRUSA-N	501.649	3.070	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)O)cc4)c(=O)n32)cc1	409042455	KWKNSGXKYBEXGM-MLJBDGAYSA-N	536.606	3.049	0	40	KGAB	
CC(=O)N1CCC[C@@H](c2cccc(CCC(=O)N3CCN(C)CCCN(C(C)=O)c4ccccc4C3)n2)C1	643554102	KZSFRLKIGRORQQ-RUZDIDTESA-N	519.690	3.457	0	40	KGAB	
CC(=O)N1CCCN(c2ncccn2)CCN(C(=O)c2cccc(OCCN(C)C)c2)Cc2ccccc21	643554382	HTJWJOQBXZBPMG-UHFFFAOYSA-N	516.646	3.323	0	40	KGAB	
CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCn3ccc(NS(C)(=O)=O)n3)ccc21	643572804	IWXLYMSYXVLUSN-UHFFFAOYSA-N	546.738	3.460	0	40	KGAB	
COc1ccc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2c1	6409441	BHMCNRLKEFFDFH-SFHVURJKSA-N	500.602	3.220	0	40	KGAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cccc(C)c3[nH]c2=O)N2CCN(C(=O)c3ccco3)CC2)cc1	6444117	VEPLJDHGZSYVFC-AREMUKBSSA-N	539.596	3.020	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	6973663	CANPMYGONIOSTF-UHFFFAOYSA-N	514.556	3.318	0	40	KGAB	
COc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)o2)cc(OC)c1OC	9412949	LVJAVYZYCTVBBC-HNNXBMFYSA-N	516.576	3.435	0	40	KGAB	
COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)c1OC	12716732	VTVHLPARWAJORI-NRFANRHFSA-N	529.663	3.416	0	40	KGAB	
CC(C)[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O	12883046	LFVHVVWRGMVCMW-LEWJYISDSA-N	501.624	3.172	0	40	KGAB	biogenic
CCCCn1c(N)c(N(CC(C)C)C(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)c(=O)[nH]c1=O	12913392	DUHQUQHGALQMLX-JOCHJYFZSA-N	505.619	3.469	0	40	KGAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	20110580	UJKOBOBBSZSCHX-HNNXBMFYSA-N	509.009	3.329	0	40	KGAB	
COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)N2CCOCC2)cc1	33026135	ZYUPNXSICJTJLE-VWLOTQADSA-N	513.591	3.438	0	40	KGAB	
Cc1ccccc1S(=O)(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccc(Cl)cc4)sc3n2)CC1	41077508	SNKPCIWSBZEOLM-UHFFFAOYSA-N	516.048	3.286	0	40	KGAB	
CC(C)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(N(C)C)cc5)[C@H]34)[C@@H]2C1=O	101175115	LDAMWTAAPYPHJT-MZVBEUMJSA-N	541.695	3.475	0	40	KGAB	
O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	102917480	DSZAPNGXLTVCSP-UHFFFAOYSA-N	553.438	3.295	0	40	KGAB	
CNC(=O)NC(=O)[C@H](OC(=O)[C@H](CCSC)NS(=O)(=O)c1c(Cl)cccc1Cl)c1ccccc1	103115753	WMLUCSKHHSELLS-DLBZAZTESA-N	548.470	3.134	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222517486	MOASXSFNXQATLU-LJQANCHMSA-N	558.056	3.470	0	40	KGAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)CC1	222621319	IBTJOJHIEURIDW-HHHXNRCGSA-N	581.666	3.388	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222622814	RVYIBIOIIIKJFT-RUZDIDTESA-N	587.540	3.448	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223119802	WVZRKQCQLDGXDV-SANMLTNESA-N	507.656	3.392	0	40	KGAB	
O=C(NCCO)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223167492	XGSFAQHCQITVEF-LJAQVGFWSA-N	581.710	3.291	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	223437926	RCFNPWQGKZNGOL-IBGZPJMESA-N	516.447	3.321	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	223588361	UZIZNLYZTRIEBI-OAQYLSRUSA-N	503.665	3.493	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223816631	UNDBKKOLWCDVIV-OAQYLSRUSA-N	503.596	3.084	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224142766	SNEANLRWKYRGCL-QGZVFWFLSA-N	582.517	3.318	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	224531828	BBYLVORATQZYIM-JOCHJYFZSA-N	510.056	3.367	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224752155	IEEXYNMHPAICTC-QFIPXVFZSA-N	537.654	3.189	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	224887980	HODLVAYZDWOBJS-HSZRJFAPSA-N	503.665	3.349	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC2CCCCC2)c1	224946357	GIECXAVQZGEFHJ-FQEVSTJZSA-N	548.681	3.313	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225269423	ZRBSCGMLSDXRAV-HSZRJFAPSA-N	505.612	3.128	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225460857	VEACZFDNCZQEIS-QGZVFWFLSA-N	510.454	3.157	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225531973	AHUCFKMXSPJHQV-SANMLTNESA-N	553.681	3.164	0	40	KGAB	
O=C(NCc1nc(-c2cccc(Br)c2)no1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	225541822	HWXUBZJDNUOPCI-OAHLLOKOSA-N	523.384	3.355	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260880220	IABUNBNMKXTYSJ-GOSISDBHSA-N	510.056	3.304	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	260987439	MPIJXUFTQXHKSW-LJQANCHMSA-N	519.639	3.467	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OCC	408551701	PDMQWJSBVMBZSQ-GZTJUZNOSA-N	588.420	3.291	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409106347	LKWTYFFUEBEVKH-XQAWFANUSA-N	644.544	3.347	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409106560	OAAXBEWEIALOHI-JRXNCPAPSA-N	540.041	3.220	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409153685	MFEZSIZMINHQLM-CINCIDGWSA-N	566.079	3.453	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	409162907	JLFRGTBVFMHKBO-CWPZDHDOSA-N	614.724	3.393	0	40	KGAB	
CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OC	409196073	NAKRGQOPNHCGEC-UKWGHVSLSA-N	514.512	3.041	0	40	KGAB	
COc1c2c(c(Br)c3c1[C@H](CC(=O)N1CCN(c4ccccc4)CC1)N(C)CC3)OCO2	1547139741	ZEMPZSPHXHRPIX-SFHVURJKSA-N	502.409	3.454	0	40	KGAB	biogenic
COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2cc1OC	1373701	GNKQNUDBCSKTIE-UHFFFAOYSA-N	530.541	3.104	0	40	KGAB	
CCC(=O)[C@H](C)C1=Nc2nnc(CCCCCCCc3nnc4n3C(=O)C([C@@H](C)C(=O)CC)=N4)n2C1=O	5813537	HLKSIASKKJKQGY-GJZGRUSLSA-N	508.583	3.288	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N=C(N3CCN(C(c4ccccc4)c4ccccc4)CC3)N2)cc1	8758112	XYAIVYYHXYEPRZ-AREMUKBSSA-N	539.636	3.454	0	40	KGAB	
Cn1c(N)c(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2cccs2)CCC3)c(=O)n(C)c1=O	12541535	HHZDDUGSUXWEST-FYWRMAATSA-N	516.579	3.193	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(OCC)cc1	15018603	AOZHHIKGSGXOEV-DLBLZJNESA-N	508.596	3.214	0	40	KGAB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1[C@]1([C@H]2C(=O)N(c3ccccc3)N=C2N)C(=O)N(c2ccccc2)N=C1C	16607799	JCRCNAFAHUTEED-NDDXJGTKSA-N	519.565	3.370	0	40	KGAB	
Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4F)CC3)cc12	19940901	RPYWWTLDMUPWQD-IBVKSMDESA-N	517.609	3.361	0	40	KGAB	
COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1OC	20006827	BDQSPRASZFRBQM-JOCHJYFZSA-N	512.628	3.269	0	40	KGAB	
O=C(C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)N1CCN(c2ccccc2)CC1	20456826	MOVQARPINGLHSW-UHFFFAOYSA-N	506.466	3.340	0	40	KGAB	
COc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(OCc5ccccc5)c(OC)c4)sc3nc2=O)cc1	27021362	KVAPLOZQYKEYMF-PCLIKHOPSA-N	513.575	3.246	0	40	KGAB	
O=C(NC[C@H]1COc2ccccc2O1)NC[C@@H]1CCC[C@H](CNC(=O)NC[C@@H]2COc3ccccc3O2)C1	35188699	AQTKQBBZWTYYIO-ZDNVTZCJSA-N	524.618	3.071	0	40	KGAB	
O=C(Nc1ccc2c(c1)OCCO2)N1CCN(Cc2cc(=O)n3nc(-c4ccc(F)cc4)sc3n2)CC1	35447137	JQRFOIKCSKIZCB-UHFFFAOYSA-N	522.562	3.078	0	40	KGAB	
COc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)ccc1O	38145805	PBFVSIMQDGEZIA-RNWIMVQKSA-N	557.607	3.418	0	40	KGAB	
CC(C)c1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1	41077606	HOJNLJGZCZDXOP-UHFFFAOYSA-N	509.657	3.448	0	40	KGAB	
C[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	62669677	YOKRIUOJULPYTC-AWEZNQCLSA-N	500.404	3.098	0	40	KGAB	
O=C(N[C@@H](CO)C(=O)O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C1=O	70705222	BWJLSHHSCDHIIP-RSEQLOHWSA-N	558.978	3.480	0	40	KGAB	biogenic
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)cc1OC	100276558	PGFNCXZQKIUGCB-HFZDXXHNSA-N	552.632	3.066	0	40	KGAB	
Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2ccc3c(c2)OCCO3)[C@H](C)C(=O)NC2CCCCC2)cc1	100331129	BOLPUGCERFONDC-WPLJPSAOSA-N	541.670	3.324	0	40	KGAB	
O=C1NC(=O)/C(=C\c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(I)c2)N1	100377697	UEOZNJFNUHCZFR-VGOFMYFVSA-N	590.111	3.353	0	40	KGAB	
CC(=O)c1ccc(N(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1	100625405	WRGKSHIIQKCRSH-NDEPHWFRSA-N	591.690	3.299	0	40	KGAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc2cc(OC)ccc21	100877073	GWFSDIZVHOQSCK-JPUQDIAOSA-N	517.629	3.189	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)cc(C(=O)OC)c1	102356386	KTHDLKYPUXIFDQ-AWEZNQCLSA-N	560.350	3.458	0	40	KGAB	
CC[C@H](SC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3ccc(OC)cc3)C(=O)N12)C(=O)NCCCOC	102739372	NYLUGSIKWHGOBU-RPWUZVMVSA-N	565.696	3.415	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC	150345402	ZYNCQGUPXUKGPO-CCAWOAKWSA-N	887.048	3.061	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)n1	215905796	YJKKUZNUOQAYHC-UHFFFAOYSA-N	613.649	3.330	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223711614	YKKHFBPJDXLYCB-KRWDZBQOSA-N	524.039	3.168	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2ccc(C)cc2)cc1Br	224212062	UXNLSKYDYBQCQA-UHFFFAOYSA-N	640.578	3.407	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225401833	YSZRNWOQSGBKNY-QFIPXVFZSA-N	519.664	3.112	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225687060	RXNBGGKZRRENRE-LJQANCHMSA-N	535.638	3.290	0	40	KGAB	
CN(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl)S(C)(=O)=O	260722563	PVMCQZDCQFFTOW-RUZDIDTESA-N	528.074	3.488	0	40	KGAB	
NC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1	408582107	BLOJZCJUOVUQMR-HXUWFJFHSA-N	502.390	3.076	0	40	KGAB	
CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1C(=O)N1CCOCC1	408715021	WJSNTXUSONYVMY-UHFFFAOYSA-N	547.680	3.483	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OC)c(O)c3)c2=O)=N1	408884023	WMCLFJPLXWSCKI-CBYYHRJHSA-N	538.622	3.310	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3O)c(=O)n2[C@H]1c1ccc(Cl)cc1	409089963	NVIWAICZJVYFHW-FGGAIWKESA-N	512.031	3.471	0	40	KGAB	
CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)cn(CC(=O)N3CCCCC3)c12	409137535	WZVJJCYESZOTOV-JCMHNJIXSA-N	524.643	3.111	0	40	KGAB	
COc1cc([C@@H](CC(=O)NCCc2nnc(-c3ccccc3O)o2)c2oc(C)cc(=O)c2O)ccc1O	524730563	NKMNOOQDFIOIDK-QGZVFWFLSA-N	507.499	3.005	0	40	KGAB	biogenic
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	6600968	YQENNFQFKGEVQU-UGKGYDQZSA-N	541.605	3.045	0	40	KGAB	
COc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1	7059085	JPVUVWHOJGHVLQ-QFIPXVFZSA-N	537.573	3.265	0	40	KGAB	
Cc1ccc(S(=O)(=O)NC(=O)NCCNC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cc1	12954973	AFEHFKYGCFYNCU-UHFFFAOYSA-N	557.469	3.295	0	40	KGAB	
Cc1cccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c12	19941528	FFIZRKLUWKRGJJ-RUZDIDTESA-N	509.570	3.012	0	40	KGAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)c2)cc(C(=O)OC)c1	29749167	SZBULODHCSDODM-FKULMGGCSA-N	544.969	3.026	0	40	KGAB	
O=C(OCc1cc2c(cc1Br)OCCO2)[C@@H]1CSCN1S(=O)(=O)c1ccccc1	97124012	GMTXNGOQDZECIF-INIZCTEOSA-N	500.392	3.027	0	40	KGAB	
COCCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1	97945662	WPORFSNXEHZMIV-GOSISDBHSA-N	533.651	3.363	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	97966442	YTDZTQLEEFOMSH-JAYSWQADSA-N	564.616	3.048	0	40	KGAB	
O=C(CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccccc1	100380756	SPISMBLNAFCHOD-QFIPXVFZSA-N	535.688	3.106	0	40	KGAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)S(C)(=O)=O)cc1Cl	140040231	IMQTUUFJTYPOTI-MRXNPFEDSA-N	568.077	3.349	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)s1	223922437	ZSIKWPMODZWCHC-INIZCTEOSA-N	541.032	3.052	0	40	KGAB	
Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1S(=O)(=O)N1CCCCC1	224380634	MIUAAMMRXVQAKO-UHFFFAOYSA-N	549.715	3.153	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224894728	XTEFCYHZIWTULQ-HSZRJFAPSA-N	507.628	3.180	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224968363	IMLWUQDFGRWRBP-FQEVSTJZSA-N	559.685	3.099	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224989849	SJINMNSUSWVMNY-QGZVFWFLSA-N	526.055	3.067	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225188141	JCUQNZDEMACCRK-QZTJIDSGSA-N	510.056	3.447	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225546613	POLBAJHZCWPDCM-HNNXBMFYSA-N	501.983	3.326	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1	226004609	OMFHKXYRRXMPCJ-UHFFFAOYSA-N	580.526	3.043	0	40	KGAB	
COc1cc([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)ccc1O	248251487	JASCCSNAPRXDQW-PJAQLZASSA-N	544.651	3.123	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	260825874	ZXVZMDZHLKNKCS-LJQANCHMSA-N	515.632	3.048	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260846992	CKJWXAWJBJLQML-QGZVFWFLSA-N	552.491	3.360	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O	260875496	GHHNIDWQMQIZBS-JOCHJYFZSA-N	503.665	3.431	0	40	KGAB	
CCOC(=O)COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)c1	408823723	OPEKHPWPHZZVMQ-VFHYMGCCSA-N	550.633	3.139	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1Br	409037718	YOHLTDNBXLLNFB-GVEDRGFISA-N	717.591	3.453	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	409166609	DIAKVPVKDAGFJO-DBLMTGOPSA-N	593.677	3.337	0	40	KGAB	
CN(CCc1ccccc1)c1ncc(C(=O)N(CCOc2ccccc2)CC(=O)O)c(CCCCCN)n1	585266436	BOURXFFJZURUTH-UHFFFAOYSA-N	519.646	3.433	0	40	KGAB	
O=C(O)CN(Cc1ccccc1)C(=O)[C@H]1[C@@H](O)[C@H](c2ccc(F)cc2)CN1C(=O)OCc1ccccc1	2037872575	IPROZENXUWLMEQ-DMDYGQEQSA-N	506.530	3.405	0	40	KGAB	
CCC(=O)Oc1cccc(N2C(=O)[C@H]3C4C=CC([C@@H]3C2=O)[C@H]2C(=O)N(c3cccc(OC(=O)CC)c3)C(=O)[C@H]42)c1	4428136	XVISMBYXNPWKBF-XIQIULISSA-N	542.544	3.045	0	40	KGAB	
COc1cc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc(OC)c1OC	6074402	AGKFROWCZXHOCM-HXUWFJFHSA-N	559.620	3.292	0	40	KGAB	
Cc1cc(NC(=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)no1	8672527	VLTALBNDTZYDIK-FGKDPHHFSA-N	512.994	3.231	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1	10330899	KUJLJKLJSNKEQO-OAHLLOKOSA-N	518.057	3.172	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc(Cl)cc2)[C@H](C(=O)NC[C@H]2CCCO2)c2cccs2)c1N	12706379	WYRCROUQTLNMEU-KDOFPFPSSA-N	520.036	3.222	0	40	KGAB	
CCOC(=O)c1cccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c1C	13667572	AQLMODHEOXGUBY-UHFFFAOYSA-N	516.357	3.181	0	40	KGAB	
CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O	13986212	NKASFRDRJDMEIB-GCLMJIJYSA-N	530.687	3.482	0	40	KGAB	
CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2cc3c(cc2s1)OCO3	16913607	WXZZGTAKTRWITQ-UHFFFAOYSA-N	516.645	3.408	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O	30871934	WVZJXTWHEBABEM-UHFFFAOYSA-N	523.677	3.281	0	40	KGAB	
Cc1ccc(CNC(=O)Cn2c(=O)n(CCCCC(=O)NC3CCCCC3)c(=O)c3ccccc32)cc1	45898476	HDYZHWMKHJQHQH-UHFFFAOYSA-N	504.631	3.407	0	40	KGAB	
Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O	57010916	DSGRIQGBIHYRTA-UHFFFAOYSA-N	513.429	3.111	0	40	KGAB	
CC[C@@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(CC(=O)Nc4ccccc4)c(=O)n3c2c1	64581258	YGUNMDXGBKUNAJ-GOSISDBHSA-N	504.591	3.024	0	40	KGAB	
Cc1c(CC(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)O)c2ccccc2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12	70707480	BEKUYSXAYPATQD-SSEXGKCCSA-N	599.571	3.371	0	40	KGAB	biogenic
O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	103112691	OFFLXBCJMHADSC-UHFFFAOYSA-N	584.116	3.485	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(F)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	170621348	KSGPMKWMLQWNHQ-UOANIGEWSA-N	586.521	3.061	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	222687810	GSMGQFPEZFEWHV-FQEVSTJZSA-N	503.665	3.492	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	222963678	DCCVZUSAKNHCFD-INIZCTEOSA-N	528.444	3.216	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223070934	QZUMYEQCGVPBRL-KRWDZBQOSA-N	510.056	3.447	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223730132	IVYMYZRMASLHAK-QHCPKHFHSA-N	531.675	3.256	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	223811824	SJNHSFVZHKGLLY-NRFANRHFSA-N	543.686	3.398	0	40	KGAB	
CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)c4cccc(C)c4)s3)n2)cc1	224235938	GRIZHHSMAOAJIS-UHFFFAOYSA-N	514.589	3.368	0	40	KGAB	
CN(c1cccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1)S(=O)(=O)c1ccccc1	224414455	WZCUGNLXJLIKTC-UHFFFAOYSA-N	557.694	3.495	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224617066	JBRXDFQGGVAFJX-DEOSSOPVSA-N	545.702	3.379	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224651919	RGQFINRQOOFXQJ-DEOSSOPVSA-N	502.681	3.187	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224654003	UFNVPQPMQYLRFS-MRXNPFEDSA-N	528.444	3.296	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21	260743232	OJAKOCUFXCBPSM-HSZRJFAPSA-N	544.029	3.080	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260867675	AOVUEZXARIAHER-UGKGYDQZSA-N	517.648	3.212	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260902278	VHCAMTCXOGBRPH-GOSISDBHSA-N	510.056	3.447	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	260986057	BTPFWPXFZFVCNK-MSOLQXFVSA-N	540.082	3.455	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)CC1	408562216	YFQGIFAHZNGXRR-UHFFFAOYSA-N	516.403	3.474	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)C2)cc1C	408581942	BCPYWIMNXABPQT-KRWDZBQOSA-N	518.588	3.006	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(I)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408822256	BUSGEQLUHXSTOC-AGIMELGASA-N	618.449	3.175	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OCC)cc1	408976810	UAGPEJIMWXMMHX-YMSBRDKKSA-N	508.596	3.214	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccccc3)C2)cc1OCCCn1cc(C)cn1	585279024	BWBMAZMLZLHZLA-GDLZYMKVSA-N	522.646	3.143	0	40	KGAB	
CC(=O)N1CCN(Cc2cccc(OCCCN3CCCCCC3=O)c2)C[C@](O)(COc2ccc(F)cc2)C1	585280442	NOYINYJHJSQTFT-SSEXGKCCSA-N	541.664	3.471	0	40	KGAB	
CN1CCN(C(=O)CCc2cnn(C)c2)CCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1=O	643581752	XGNXTGZDLQXLRS-UHFFFAOYSA-N	524.625	3.394	0	40	KGAB	
COC[C@@]12CC[C@H](OC)[C@@]34[C@H]5C[C@]6(O)[C@@H](OC)CC[C@H](O)[C@@](C)([C@H]5[C@H]6OC(=O)c5ccccc5)[C@H]([C@H](OC)[C@@H]13)[C@H]4CN(C)CC2	2060999907	OSOKHVIUAUBKGK-FFRBNJNXSA-N	627.819	3.410	0	40	KGAB	
COc1cc(OC(=O)[C@H](C)OC(=O)[C@H](C)OC)c2c(=O)c(-c3ccc(OC(=O)[C@H](C)OC(=O)[C@@H](C)OC)cc3)coc2c1	2061000580	HGNWXDRITKGWDA-OWSLCNJRSA-N	600.573	3.213	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1	885997	DCEJOARFXMDLOR-AZGAKELHSA-N	536.608	3.296	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)o1	886117	VNJZYPXIURBZSP-RUZDIDTESA-N	532.557	3.392	0	40	KGAB	
COc1ccc(CCNC(=S)N(CCCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1OC	6198466	ZQMHNECOZHSURI-UHFFFAOYSA-N	526.659	3.145	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N	6462113	LOVDHILVFWJVAL-HXUWFJFHSA-N	527.603	3.143	0	40	KGAB	
C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O	14092849	VILBFKJXGBTTLK-SANMLTNESA-N	506.584	3.030	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2OC)cc1	14361430	XHPRFWCFEVPSER-PMACEKPBSA-N	515.588	3.008	0	40	KGAB	
CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	33629364	LVRUKICYGLPKPP-LJQANCHMSA-N	504.012	3.463	0	40	KGAB	
Cc1cccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N(Cc3ccco3)C[C@@H]3CCCO3)c(=O)[nH]c12	57608431	PVDRTTLWVGAMOG-FBLLAGFSSA-N	504.591	3.366	0	40	KGAB	
CCn1cc(C(=O)N2CCc3ccccc3C2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1	67337536	UFUUFLWYTRHFCE-UHFFFAOYSA-N	514.051	3.266	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C)oc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	85866943	VPFJKBXPAREIHK-BTYYIWBCSA-N	640.594	3.002	0	40	KGAB	
NCCN(C(=O)NCCN1C(=O)S/C(=C/c2cccs2)C1=O)C(=O)/C(=C/c1cccs1)SCC(=O)NC1CC1	102898842	UCDUFQDUKGJSTI-LRVMPXQBSA-N	605.789	3.396	0	40	KGAB	
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1)c1ccc(O)cc1O	103069838	ZEECCFWABQFAMM-UHFFFAOYSA-N	570.624	3.481	0	40	KGAB	
COC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3c(C)nn(-c4ccccc4)c3Cl)c(=O)n12	105544024	UOKSJPPSPIZYBA-MKEFECDWSA-N	520.998	3.007	0	40	KGAB	
Cc1c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c(=O)n(-c2ccccc2)n1C	113948880	HSNPCGCAXLEFKQ-UHFFFAOYSA-N	503.024	3.318	0	40	KGAB	
CO[C@H]1[C@@H](OC(C)=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@]3(O)C2)[C@@H]1OC(C)=O	123351830	QTKBDFJFNUTVKR-CKTWNIIJSA-N	634.763	3.367	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	150471933	HNGZDNYIZHLXTN-FFMVHGEESA-N	716.291	3.442	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223124638	WHAVCRPSQFFYML-LJQANCHMSA-N	516.447	3.321	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223636349	UQXPUJQHOHDJTD-JOCHJYFZSA-N	517.648	3.213	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224158250	FRBVAMMGRQQIGE-NRFANRHFSA-N	571.481	3.309	0	40	KGAB	
CN1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccc(CN4CCCCC4)cc3)ccc2Cl)CC1	224527144	LEEAAEOEKHTWIF-UHFFFAOYSA-N	505.084	3.192	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)s1	224917402	XQEIKBNCQFVZPG-UHFFFAOYSA-N	513.022	3.291	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1OC	260923535	IPYSMEMWKNEKNP-GOSISDBHSA-N	540.082	3.313	0	40	KGAB	
CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Br)cc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408687063	UCEVQQODHCZVJO-OHUKFJGISA-N	509.784	3.416	0	40	KGAB	
CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc(OCC(=O)O)c4)c(=O)n32)cc1	408921242	MOOFUKHOFRIVSH-DNQIBQKISA-N	538.647	3.372	0	40	KGAB	
COc1ccc([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	409024482	YTZRRVLWRAZQDG-IQQJDBEYSA-N	544.633	3.186	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409087844	KIJZANNPNJNCLN-XXMKCSCWSA-N	521.639	3.129	0	40	KGAB	
Cc1sc2ncn(CC(=O)N3CCCN(C(=O)CC(C)C)c4ccccc4CNCC3)c(=O)c2c1C	643557786	ZFYVUOXEYSSVNQ-UHFFFAOYSA-N	509.676	3.476	0	40	KGAB	
CN(CCC[C@H]1C(=O)N(C)CCCCC2(CCN(C(=O)OC(C)(C)C)CC2)COCC(=O)N1C)C(=O)CCc1ccnn1C	643560337	LOXHZVGEHLLTGT-SANMLTNESA-N	618.820	3.095	0	40	KGAB	
Cc1cccc2c1N(C(=O)COc1ccccc1)CCCN(C(C)C)CCN(C(=O)Cn1cncn1)C2	643564969	PWHUMXRDNBXCIL-UHFFFAOYSA-N	504.635	3.141	0	40	KGAB	
O=C1N[C@H]2CCN(CC(=O)N3CCN(c4ccccc4F)CC3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	2037879391	TXFLTNCEQBRQQS-WEAWZCMZSA-N	631.793	3.155	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1cccc(OC)c1	2049522	YREQMNFPAXIHOT-FQCPBGGASA-N	570.623	3.408	0	40	KGAB	
CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1	2618150	UMFLQBWREGCCAX-UHFFFAOYSA-N	549.454	3.367	0	40	KGAB	
O=C(COC(=O)c1cc2ccccc2oc1=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	12563957	OAMMYBXVWMBPEP-UHFFFAOYSA-N	504.948	3.417	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NCc2ccccc2)N(CCOC)C(=O)Cn2nnc3ccccc32)cc1	13028410	GBUOPNVEUARHFA-HHHXNRCGSA-N	501.587	3.363	0	40	KGAB	
CC[C@@H](c1nnnn1Cc1ccccc1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O	22928469	KMAJEZBYXBCGJC-SANMLTNESA-N	501.635	3.157	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)c2c[nH]c3ccccc23)C(C)C)c1	23989522	CZNAQDPPNREEIZ-DEOSSOPVSA-N	513.616	3.379	0	40	KGAB	
CCOc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc32)cc1	60210820	UOYNIVFXYDKCOW-UHFFFAOYSA-N	583.689	3.372	0	40	KGAB	
COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccc(C(C)=O)cc4)CC3)nc2N)cc1Cl	71771591	JYCPFZOVYXGGKY-UHFFFAOYSA-N	501.996	3.083	0	40	KGAB	
COc1ccc(NC2=C(C(=O)NCCN3CCOCC3)C(=N)[C@H](C(=O)Nc3ccc(Br)cc3)S2)cc1	96902156	FBAZJGOBRICQFI-JOCHJYFZSA-N	574.501	3.303	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C(=O)Nc4cc(C)on4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)c1	100431642	RNRGLVKXONCARU-MERUXPPPSA-N	532.597	3.318	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	100561217	JGUHZBJRSZMGOQ-QARYAGPDSA-N	566.632	3.140	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3O)c(=O)n2[C@@H]1c1ccc(F)cc1	103784423	QLOXRTISKPOWCT-JZVSFUAJSA-N	547.402	3.414	0	40	KGAB	
COC(=O)c1cc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc(C(=O)OC)c1	216516116	LAZSFZKQQFWVHU-UHFFFAOYSA-N	526.567	3.411	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)C2)c(C)c1	222566502	XUBRIEAPZYWADS-HXUWFJFHSA-N	507.678	3.210	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	223412672	VISJWDDLUIKVGB-JOCHJYFZSA-N	511.591	3.073	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223812178	PLRJWKXIOMNOMM-QHCPKHFHSA-N	507.628	3.324	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223978780	AAVKYSHQLYQUGK-XMMPIXPASA-N	503.665	3.348	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	224283239	DYCQNYUZPLWFCN-JOCHJYFZSA-N	510.056	3.448	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)OC	409157587	REPJDLGFAQOCDY-AWQFTUOYSA-N	514.512	3.041	0	40	KGAB	
O=C(C[C@]1(COc2ccc(F)cc2)CN(C(=O)CCCOc2ccccc2F)CCO1)N1CCOCC1	585283667	GOHDXZLZPWCYFI-HHHXNRCGSA-N	518.557	3.049	0	40	KGAB	
O=C(CN1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1)N1CCC(Cc2ccccc2)CC1	643555224	WGKXOIQZDVRDOF-WJOKGBTCSA-N	519.686	3.460	0	40	KGAB	
CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCCc2ccccc2)CCC(=O)NC2(CCCC2)C(=O)N1	643572340	UZNXQBFVQGWEII-UIOOFZCWSA-N	562.711	3.276	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Sc2cc(Cl)ccc2Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4353113	SZUCOOLVALZRNF-HTDHLNIYSA-N	509.360	3.169	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1	6074490	RSDVCTANGBQYRN-LADGPHEKSA-N	524.597	3.151	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1	6904142	MXENCLHQWFTMKU-RBJSKKJNSA-N	559.598	3.422	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)cc1	7060722	QDEPMUYVPAFKIY-IRPSRAIASA-N	602.623	3.282	0	40	KGAB	
CN(C)c1ccc(NC(=O)[C@H](c2csnn2)N(Cc2cccnc2)C(=O)CN2C(=O)c3ccccc3C2=O)cc1	8695977	ARSAIEXKXIXQTH-VWLOTQADSA-N	555.620	3.004	0	40	KGAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)sc(C)c1C	9404832	YPHIQTMRMKBRNZ-UHFFFAOYSA-N	523.633	3.257	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc(Cl)cc2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)c1N	12706363	WYRCROUQTLNMEU-KBXCAEBGSA-N	520.036	3.222	0	40	KGAB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)NCCC(=O)O)cc2)cc1	13124063	QBELRDYMSALTIY-HAVVHWLPSA-N	508.552	3.125	0	40	KGAB	
C[C@H]1CCc2c(sc(NC(=O)c3cc4ccccc4oc3=O)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1	13777228	BDTNUETXZNGJHY-ZFWWWQNUSA-N	500.598	3.149	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c(OC)c1	38145788	OUYNCBCZMYOCIR-QABMSTFYSA-N	586.649	3.477	0	40	KGAB	
Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1	44848564	PHLMWELNEPQINQ-JOCHJYFZSA-N	515.613	3.270	0	40	KGAB	
C[C@H](O)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1	68250108	CVBWTNHDKVVFMI-LBPRGKRZSA-N	549.451	3.060	0	40	KGAB	in-vitro
COc1ccc(Cl)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)[C@@H](C)C1	95946368	ZBSUEIKLNDSQLM-ZDUSSCGKSA-N	509.433	3.094	0	40	KGAB	
CC(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	101277955	VFXHRKSJUCVJLQ-YDLSIGKMSA-N	515.651	3.496	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	222520156	YGAPAPOTZOXJPJ-PGRDOPGGSA-N	507.628	3.322	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222749777	AJAUBBPQELWOPH-OAHLLOKOSA-N	516.447	3.240	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	222854529	JDVQTGVUBWRALD-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222982451	RJNACNHGLBUFIU-FQEVSTJZSA-N	510.454	3.077	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223108955	FQMFYABTSSXBGF-VWLOTQADSA-N	511.619	3.368	0	40	KGAB	
CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O	223116717	QXNIFNWUIQTNSC-DEOSSOPVSA-N	572.083	3.216	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	223483979	FBXPZOWGBRNUAX-OAQYLSRUSA-N	503.665	3.412	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223849501	ZPHKTIIONXCFRE-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1I	224359174	AOZGKWBCSAMQDO-UHFFFAOYSA-N	514.385	3.275	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224432232	MDJJXBUCUBWQEW-NRFANRHFSA-N	503.665	3.268	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224631166	RYAYYADMVGWAAI-OAHLLOKOSA-N	501.983	3.326	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224900299	XXESBUWOWOJQTO-DEOSSOPVSA-N	536.670	3.027	0	40	KGAB	
Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC2CCCC2)c1	260773059	ICSNOPLWXCLKJO-HXUWFJFHSA-N	518.655	3.223	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260804839	QEQRJDFZKRDOJV-HXUWFJFHSA-N	501.649	3.327	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261116448	YNDYAWYEKBNDHC-MOPGFXCFSA-N	553.523	3.394	0	40	KGAB	
O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCCCN1CCOCC1	408617617	CSZFCBPGAPLKKP-UHFFFAOYSA-N	500.448	3.023	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2Cl)CC1	408637139	YLMCZAFHCYZKDS-UHFFFAOYSA-N	510.996	3.330	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1	408702642	NAKLRSKPYKAMHQ-UHFFFAOYSA-N	559.666	3.386	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	408927635	QXHFZXNSDUVTOB-AMXTYKKZSA-N	752.580	3.379	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	409016390	IDTZHOPDAVEWLB-IOTMUHQYSA-N	565.051	3.451	0	40	KGAB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C4\C(=O)N(C)c5ccccc54)c(=O)n32)c1	409118429	ZRUBENWNIMQZMJ-ULWNEYHBSA-N	536.613	3.229	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409256955	QTQXQDYROBFFLG-UHFFFAOYSA-N	560.556	3.250	0	40	KGAB	
CO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)c2ccc(C(C)(C)C)cc2)CCCCOC[C@@H](O)[C@H]1O	643551442	KJXJFXYZSJQVPE-FPCALVHFSA-N	520.711	3.237	0	40	KGAB	
CC(C)C[C@H]1NC(=O)CC[C@@H](C(=O)NCCCc2ccccc2)NC(=O)c2ccccc2OC[C@H](C(C)C)NC1=O	643564884	LPKQNJKDXQZCQX-OYUWMTPXSA-N	564.727	3.378	0	40	KGAB	
COCCN1CCCCCN(C(=O)c2cn(C)nn2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O	643583972	GVEJLUJMVOUPRD-QHCPKHFHSA-N	505.619	3.220	0	40	KGAB	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H](O)[C@H](O)C(=O)C(CO)(CO)[C@@H]5CC[C@@]43C)[C@@H]2C1	1549184254	HXHLXXMORMBTQM-FPYMFKABSA-N	518.691	3.328	0	40	KGAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1nc(-c2ccccc2Cl)cs1	3272474	APUMQUSQPPHSKN-UHFFFAOYSA-N	522.004	3.280	0	40	KGAB	aggregator
CCN(C(=O)CSC1=N/C(=C\c2ccco2)C(=O)N1c1ccc(OC)c(Cl)c1)[C@H]1CCS(=O)(=O)C1	4505717	QLROSTCHJKQOIE-JJBLJPBOSA-N	538.047	3.454	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@H]1c1cc(Br)c(OC)cc1OC	8425373	VLTRCYIGAHAPGP-IOKRJLGCSA-N	559.438	3.284	0	40	KGAB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)N[C@@H](C)C(=O)O)cc2)cc1	9034233	HKFAXEKNJUMEAI-RPNTZMPASA-N	508.552	3.123	0	40	KGAB	
CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)scc12	11757895	KFOVFGZOHLRBDY-UHFFFAOYSA-N	526.596	3.127	0	40	KGAB	
CCCCNC(=O)CC[C@H]1N=C2c3ccccc3N=C(S[C@H](CC)C(=O)NCCCOC)N2C1=O	20642763	WFOJFDRRBPOPCG-WOJBJXKFSA-N	501.653	3.006	0	40	KGAB	
COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(I)cc2)c1	22229805	QEMPWKXDTDERFB-KRWDZBQOSA-N	500.358	3.400	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1	22928441	HNRDDTJVZWBIAB-SANMLTNESA-N	535.649	3.086	0	40	KGAB	
CC(C)CN(C(=O)[C@@H](C)Oc1ccc(Br)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	32985911	GJRYXZHDFNXVTA-MRXNPFEDSA-N	515.408	3.386	0	40	KGAB	
Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccc(Cl)cc1Cl)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N2CCOCC2)[C@@H]3C1=O	97957174	ADJWRFBQDAZQJA-ZEFMGYOLSA-N	595.487	3.316	0	40	KGAB	
CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)ccc1OC	100096501	UXHZUVOSDILTAU-UHFFFAOYSA-N	533.628	3.364	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1N	100323940	AVDLLXDDPZNQGQ-QHCPKHFHSA-N	533.585	3.369	0	40	KGAB	
O=C(NCCSc1ccc(Cl)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	100557065	WXVFJMVIWWGKRJ-DEOSSOPVSA-N	580.153	3.312	0	40	KGAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N([C@H](C(=O)O)C(C)C)C(=O)[C@@H]12	101175361	KSBZEHSLYUXFIO-VFGOILECSA-N	514.625	3.028	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)ccc2OC)cc1	102994176	XHPRFWCFEVPSER-BGYRXZFFSA-N	515.588	3.008	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)cc2)n1	215953108	XBHAGMIGPOOEMZ-UHFFFAOYSA-N	561.661	3.214	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	222459623	FNMYCWYBWZNDHY-PGRDOPGGSA-N	507.628	3.322	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222610307	XRZHRPAUQYULCU-IBGZPJMESA-N	543.617	3.202	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222730723	SKZAAHSNRZWPBG-LJQANCHMSA-N	526.442	3.470	0	40	KGAB	
COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223037080	DIMDNZHVWVXTIJ-GDLZYMKVSA-N	563.720	3.463	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223214392	AIUFFLQBAQLYCB-KRWDZBQOSA-N	504.411	3.452	0	40	KGAB	
COCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223226074	AEHIHUALFULNMC-LJAQVGFWSA-N	581.735	3.250	0	40	KGAB	
CCOc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccc(C)cc4)s3)n2)cc1	223442828	GTQFXKSXWBTOII-UHFFFAOYSA-N	500.562	3.026	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224500040	QHVAIJCOLRZCFF-LJQANCHMSA-N	544.457	3.432	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224931997	UAFPRPJLOBKSLF-HNNXBMFYSA-N	544.457	3.432	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O	225034396	ZVGLAONZCPXCOA-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	225424528	DKBBGFIJBUPVPQ-CYBMUJFWSA-N	523.936	3.427	0	40	KGAB	
O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NC12CC3CC(CC(C3)C1)C2	252497571	QKJBQKQFQFPTQR-UHFFFAOYSA-N	500.643	3.138	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	261006523	SQGTVWFBFCCEMD-RDPSFJRHSA-N	503.665	3.492	0	40	KGAB	
NC(=O)C[C@H](C(=O)OCC(=O)c1cccs1)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21	408665562	TZOWDBYOIXWGTM-CAHHXSEXSA-N	583.449	3.311	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1	408677121	AJKZFZRHFFXXIB-FQEVSTJZSA-N	520.051	3.429	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1C(=O)N1CCOCC1	408693304	NGVLVQAUINUNCD-UHFFFAOYSA-N	545.639	3.078	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1	1810622	OADHIXRXNCJKQV-FCKOQQNDSA-N	506.580	3.122	0	40	KGAB	
CC1(C)O[C@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@@H]1O[C@H]2C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	5226054	MOUPYPMMLSEMOS-GWBJAZDISA-N	583.634	3.135	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4OC)CC3)cc2c1	6133959	ZKBCNKZJLDPZAD-CUNXSJBXSA-N	545.644	3.013	0	40	KGAB	
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	6239918	YJZARRSLSDBFJO-UHFFFAOYSA-N	536.562	3.428	0	40	KGAB	
CC[C@H](C(=O)NCCC(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccc(F)cc1	6821172	APLXLXMJFQUXTN-OAQYLSRUSA-N	512.586	3.471	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)CC1	9846030	MRMGBEZEYMFWAO-UHFFFAOYSA-N	514.431	3.485	0	40	KGAB	
C[C@@H](CNC(=O)COc1ccc(Br)cc1)NC(=O)COc1ccc(Br)cc1	12040136	FFKBUJGQELOXQS-ZDUSSCGKSA-N	500.187	3.290	0	40	KGAB	
CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C[C@H]2CCCO2)cc1)c1nc2ccc(F)cc2s1	12140799	LAQCLSKNVMEJFQ-LJQANCHMSA-N	520.652	3.443	0	40	KGAB	
COc1cccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)c1	16228036	UIDDNYQXXVNVCU-UHFFFAOYSA-N	509.584	3.002	0	40	KGAB	
CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1	20107329	GQSHUFPLFVPHOY-QGZVFWFLSA-N	518.617	3.074	0	40	KGAB	
CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1	32960972	NYSJAGMACKIRJA-UHFFFAOYSA-N	526.581	3.445	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(OC)cc3)C[C@@H]3CCCO3)cc2c1	57530658	ONNQDAMDFFNQOI-DEOSSOPVSA-N	504.591	3.151	0	40	KGAB	
Cc1ccc(CN(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1	59837660	YJQPAZRQRCXWDL-UHFFFAOYSA-N	592.139	3.177	0	40	KGAB	
CCc1ccc(N2C(=O)NC(=O)[C@](Cc3ccc(OC)cc3)(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1	70669800	AOXXHWWAXWKIAF-FXZPAHAQSA-N	554.647	3.351	0	40	KGAB	biogenic
Cc1ccc(C)c(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)Nc2nccs2)c1	97985181	BJVAHJKYIAKANB-UHFFFAOYSA-N	627.774	3.022	0	40	KGAB	
COc1cc([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccc(OC)c(OC)c2)C(=O)Cn2nnc3ccccc32)ccc1O	100336359	CHJQRBSYWJGIRL-FWUCURJTSA-N	603.676	3.271	0	40	KGAB	
COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)c1	100337771	JUDQHISWIJZTNS-CHJDUVSTSA-N	585.617	3.441	0	40	KGAB	
COc1ccc(OC)c(NC(=O)Cn2c3cc(=O)n(CCCN4CCOCC4)c(C)c3c(=O)n2-c2nc3ccccc3s2)c1	100432357	BMCMWOYIJLQWBK-UHFFFAOYSA-N	618.716	3.250	0	40	KGAB	
CC(=O)N[C@H]1[C@H](Sc2nnc(COc3ccccc3C)n2C2CCCC2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	101575293	MTORMZIRSIPPMN-PLPYLBSESA-N	618.709	3.029	0	40	KGAB	
COc1ccc(CN(C)Cn2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)oc2=S)c(OC)c1OC	102991175	JFYLRGOFBMEGGJ-UHFFFAOYSA-N	550.659	3.009	0	40	KGAB	
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(I)cc(I)c1O	103016609	ACYMWUXRXZIDBZ-UHFFFAOYSA-N	561.117	3.110	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222511557	CAPAXQCCFRSTAM-VWLOTQADSA-N	541.645	3.295	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222609963	OEPPXDBJCGEIMY-NZQKXSOJSA-N	520.671	3.203	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223062377	IENGHYQRTCGZPL-FQEVSTJZSA-N	519.664	3.112	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223285904	NKGCLPJQWSTNJU-HSZRJFAPSA-N	503.665	3.492	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223812277	XHQLKPBQAXIKIA-JOCHJYFZSA-N	537.654	3.333	0	40	KGAB	
COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c(Cl)c1Cl	224296235	ZACIXVHTIPDEGV-UHFFFAOYSA-N	509.433	3.144	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224618881	GCPHCDHMBMEFGC-HSZRJFAPSA-N	531.675	3.459	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)s1	224850655	FEGNUUHZGWJCKZ-UHFFFAOYSA-N	543.048	3.299	0	40	KGAB	
COc1ccc(CNC(=O)CCCN(c2ccc(Br)cc2F)S(C)(=O)=O)cc1OC	224894121	ZSOGEBGAGUYKRH-UHFFFAOYSA-N	503.390	3.468	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224894191	WOFRKSMUPKNMQD-QFIPXVFZSA-N	519.664	3.049	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225639052	UUZOMAPAHLYPIW-QHCPKHFHSA-N	540.041	3.261	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)c1	226059229	CFVACDZGWPLUGO-UHFFFAOYSA-N	547.655	3.063	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21	226066096	ZPZIPGMRTPYYHN-DEOSSOPVSA-N	558.056	3.122	0	40	KGAB	
Cc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@@H](C(=O)NC3CCCC3)c3cccnc3)[C@@H]4C2=O)c1	230011300	OCFGDGFSLXAJPT-HMQOUSPZSA-N	501.583	3.328	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	260952264	UBLYVUJUCFOSIZ-GOSISDBHSA-N	584.533	3.422	0	40	KGAB	
COc1ccc(N(CC(=O)NCCCn2ccnc2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl	408623416	QODHWKQFXYHLNX-UHFFFAOYSA-N	507.012	3.264	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1	408713868	BKTLCVJMVQKDBO-KRWDZBQOSA-N	576.524	3.195	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)CC1	409007499	WXNFHFIJBRZCFU-UHFFFAOYSA-N	512.003	3.279	0	40	KGAB	
CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n21	409010586	CIDXBBCVALMTLP-OGRZUZBBSA-N	582.675	3.239	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)Nc4ccccc4F)c(OC)c3)C2=O)o1	409399437	ITMZKERQZWAHLW-GRSHGNNSSA-N	553.499	3.333	0	40	KGAB	
CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccc(F)cc2)CC(=O)N1C	643576557	RDHQCSNQIIIPSJ-CPCREDONSA-N	687.813	3.172	0	40	KGAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccccc2C(C)C)CC(=O)N[C@@H](CC(C)C)C1=O	643579317	YBXPNZGOJLMJDE-UIOOFZCWSA-N	580.726	3.266	0	40	KGAB	
OC[C@@H](O)[C@H]1OCCCCCCOc2cccc(c2)N(Cc2cc3ccccc3s2)C[C@@H](O)[C@H]1O	2037972612	HCOPSPDBBZJHRP-UDCKCYQBSA-N	501.645	3.321	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1cccc(OC)c1	2049520	YREQMNFPAXIHOT-NKLXDWDJSA-N	570.623	3.408	0	40	KGAB	
O=C(C[C@H]1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O)NC1CCCCC1	2967987	XVYFPMQDANRMPE-OAQYLSRUSA-N	514.611	3.425	0	40	KGAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2c1CCN(C(C)=O)C2	3007265	NOLCYFWYZDLOLR-UHFFFAOYSA-N	507.634	3.112	0	40	KGAB	
Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\N=C(c2ccc(S(=O)(=O)N3CCOCC3)cc2)OC1=O	3208460	AQTVYWADVIKSII-QNGOZBTKSA-N	512.975	3.200	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2nc3ccccc3s2)CC1	6301077	MIHZHMLLRQWXGI-XMMPIXPASA-N	530.658	3.299	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(C(=O)OC)cc3)o2)cc1	6512041	ZKVKMVWAKVBFPW-UHFFFAOYSA-N	504.590	3.285	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c(OC)c1	6924531	LIXWZDGCEZTFCX-QFIPXVFZSA-N	541.605	3.427	0	40	KGAB	
CCOC(=O)C1=C(CSc2nc(O)c3cnn(-c4ccccc4)c3n2)NC(=O)N[C@@H]1c1ccccc1	16047224	UUCKGMQCPOFVKU-HXUWFJFHSA-N	502.556	3.485	0	40	KGAB	
C[C@H]1CN(S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@H]3C)ccc2Cl)C[C@@H](C)O1	34868195	OENMYQFODNMISZ-ISIBIEBGSA-N	501.045	3.378	0	40	KGAB	
COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1OC	44848784	HLVGCIOHBUFYCZ-UHFFFAOYSA-N	511.438	3.325	0	40	KGAB	
CC(C)C[C@@H]1C(=O)N2CCC[C@H]2[C@@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	59364575	OZVBMTJYIDMWIL-HWZJPWANSA-N	654.606	3.193	0	40	KGAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(C)(=O)=O)cc1Cl	60018397	YLSRVQPJNPRNOY-HNNXBMFYSA-N	554.050	3.041	0	40	KGAB	
CCOCCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21	100873605	XZWFZDPLFKCUBM-RFBIWTDZSA-N	509.609	3.359	0	40	KGAB	
Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	103077492	PWDDLGRXFRHTSH-UHFFFAOYSA-N	522.794	3.045	0	40	KGAB	
CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1	103105044	MZCBZBWTOZIBBC-UHFFFAOYSA-N	529.036	3.104	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222579987	CIOHNRGIRPXAJM-FQEVSTJZSA-N	510.056	3.447	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222817598	XDYQYUNGXYRJRY-XMMPIXPASA-N	503.665	3.410	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223085471	DKKDJHGIFATXGE-NRFANRHFSA-N	524.481	3.385	0	40	KGAB	
Cc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1	224451896	IJMLJJNJDFOTHI-UHFFFAOYSA-N	608.138	3.060	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225194636	MTBNDLWMIVVGPW-ZWKOTPCHSA-N	527.062	3.424	0	40	KGAB	
COc1ccc(Cl)cc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225687793	CIVNAGYAZPSJGU-SFHVURJKSA-N	510.056	3.099	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)NC)ccc2C)S(=O)(=O)c2cc(C)ccc2OC)cc1	226059901	COMXECIVSVJEEL-UHFFFAOYSA-N	561.682	3.453	0	40	KGAB	
Cc1ccc(CN(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1	226061077	BDALFERWIMOARE-UHFFFAOYSA-N	555.722	3.329	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)cc3)n2)cc1	245227458	NTSCEKZIJASDDO-CMTIAEDTSA-N	532.645	3.001	0	40	KGAB	
CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1	257221162	DNTSXXVLWRTKTE-RUZDIDTESA-N	524.058	3.493	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260802587	PMEZBMBEVMNINL-LJQANCHMSA-N	519.639	3.467	0	40	KGAB	
Cc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)CC1=O	408658376	RFJJEYXKHMYLTE-ZDUSSCGKSA-N	508.756	3.086	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	408926438	NJGPOTQHEFGFEP-ZRELAVNMSA-N	571.449	3.356	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Cc2ccc(F)cc2)cc1	409063012	FLRMEWFJMWVVMA-UHFFFAOYSA-N	539.629	3.398	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409174608	VQINVPCIGLVGFP-BJJGPXNVSA-N	544.532	3.137	0	40	KGAB	
CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1	409342986	CMCOFZCTGKTSHH-UHFFFAOYSA-N	525.631	3.462	0	40	KGAB	
CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OCC	409352430	ZXWVYSZKGPEEAY-FBHDLOMBSA-N	528.539	3.431	0	40	KGAB	
COc1ccc(C(=O)N2CC(=O)N3CC[C@@H](CC(=O)NC4CC4)[C@@H](/C=C\COc4ccccc4C2)C3)cc1	514287440	CGTLESXRYNQSEI-LIOVRKMKSA-N	517.626	3.420	0	40	KGAB	
O=C1NC2(CCOc3cc(-c4ccccc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(CC1CCCC1)CC2	1548891014	VTCWHHHRKISBKR-FTJBHMTQSA-N	553.725	3.401	0	40	KGAB	
O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCCCN1CCN(c2cccc(Cl)c2)CC1	4766534	MTEIVXGVSBLLJT-UHFFFAOYSA-N	562.896	3.214	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1OC	6074893	JMUIQFIZEWTCRP-OFVILXPXSA-N	554.623	3.160	0	40	KGAB	
CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(=O)NC)C1	8920402	JIWSMFAXFVDYLB-UHFFFAOYSA-N	504.678	3.303	0	40	KGAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccccc1Cl	12538974	OUGLCYPOCOOLSB-UHFFFAOYSA-N	507.008	3.391	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC[C@@H]1CCCO1	12887165	LZHWTBSLFVCYEU-OFVPBTNNSA-N	514.626	3.464	0	40	KGAB	biogenic
CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1	15934648	JFHXPUKYOPMJFY-UHFFFAOYSA-N	510.591	3.047	0	40	KGAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2ccccc2C(=O)OC)c1	15979732	HFUVCEMLJDZXSK-UHFFFAOYSA-N	504.586	3.498	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4OC)CC3)cc2c1	19940736	SISUYRGYPYGWTO-AJTFRIOCSA-N	529.645	3.176	0	40	KGAB	
COc1ccccc1CN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	20611505	BHRQPLVUCJKWAD-LFNVBFKESA-N	506.562	3.340	0	40	KGAB	biogenic
O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1ccc(OC(F)(F)F)cc1	71328438	ZBBRVVNKRAZHMZ-UHFFFAOYSA-N	503.393	3.329	0	40	KGAB	
CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1	103006601	XKOOTQAJZYUBQP-UHFFFAOYSA-N	583.692	3.349	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)ccc2N2CCCCC2)cc1	103050207	BYDHALZDBGGBBG-MOVYAIRMSA-N	564.664	3.232	0	40	KGAB	
CCN1CCC[C@@H]1CNC(=O)[C@H](C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	108448942	UEZWHESGGAKLFN-VNZMSGEBSA-N	566.699	3.264	0	40	KGAB	biogenic
Cn1c([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccccc2Cl)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)nc2ccccc21	150387325	XHZMYEWKVFUZRV-KMRXNPHXSA-N	636.130	3.437	0	40	KGAB	
CCOC(=O)C1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)c(OC)c4)C3)cc2)CC1	222573393	KWPDTAAYIGFBDO-GOSISDBHSA-N	516.616	3.338	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222611900	WKARNHPYBDVQAI-LJQANCHMSA-N	603.669	3.219	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222625361	FXMGUMNGUCMDGL-NRFANRHFSA-N	507.628	3.241	0	40	KGAB	
C[C@@H](C(=O)NCCCO)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222864713	UXZSINHJJILOMY-IBGZPJMESA-N	561.607	3.060	0	40	KGAB	
O=C(NCc1ccccn1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223007452	SOERGGLHTLQQGX-JGCGQSQUSA-N	628.751	3.438	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223116330	GSPYJLFDPYVKQT-SANMLTNESA-N	565.692	3.390	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223959009	ZPDXYIZVNYUGTK-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)ccc2C)c1	224219496	OXJPXHWGRQKVKE-UHFFFAOYSA-N	545.683	3.472	0	40	KGAB	
Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1)S(C)(=O)=O	224259896	XSEJEMNGQAPRMP-UHFFFAOYSA-N	559.710	3.329	0	40	KGAB	
Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2C)c1	224453256	FEKWHOPVIYREQG-UHFFFAOYSA-N	587.720	3.242	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224542553	XNMNQFKICRFUCE-DEOSSOPVSA-N	561.701	3.345	0	40	KGAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1	408607839	QORVCPVETOGZHY-UHFFFAOYSA-N	528.458	3.050	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@H]1c1cccs1	409107565	WURMHUPILLMODD-PRDNPTHXSA-N	540.648	3.408	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)ccc1OCC(=O)N1CCOCC1	409274093	VFKRUWWWZUJGRV-UUYOSTAYSA-N	561.563	3.276	0	40	KGAB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409387654	JHJVSNUZHGSTDE-AYWGPLOBSA-N	519.598	3.454	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccccc4OC)CC3)C2)cc1Cl	409390080	JBGWILLPJKKEGF-GOSISDBHSA-N	508.040	3.107	0	40	KGAB	
COC(=O)[C@@H](Cc1ccccc1OC)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	5957514	PRWHJDRMQTTXFH-LOSJGSFVSA-N	548.592	3.324	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	8424355	VUWVMMKIILUQEQ-JGZDWKDESA-N	636.464	3.134	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	8443644	ZGOZXYGLUYDAGO-IOKRJLGCSA-N	634.448	3.236	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1	10371672	BVDYOWJRRVDUGB-UHFFFAOYSA-N	512.968	3.107	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cccnc1)Cc1cc2cc(OCC)ccc2[nH]c1=O	13495352	RRJIYBGCHITEJC-QHCPKHFHSA-N	505.579	3.025	0	40	KGAB	
Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1NS(=O)(=O)c1ccccc1	13677774	IMFJZVXDRSEXMV-UHFFFAOYSA-N	515.613	3.069	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1	19941610	IJUQMFNNFPGFLG-ZEQKJWHPSA-N	505.667	3.350	0	40	KGAB	
Cc1ccc(S(=O)(=O)Nc2ccc(-n3nnc(C(=O)NCCc4c[nH]c5ccccc45)c3N)cc2)cc1	33436009	BLSVMWCYGHZOQX-UHFFFAOYSA-N	515.599	3.413	0	40	KGAB	
O=c1c2nnn(Cc3cccc(F)c3)c2ncn1Cc1nc(-c2ccc(F)c(Br)c2)no1	45971172	VOQQLPLECVACHV-UHFFFAOYSA-N	500.263	3.175	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2)cc1C	59837923	NZDFEAZFCSWJQW-UHFFFAOYSA-N	571.721	3.295	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C)oc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	85866951	VPFJKBXPAREIHK-QGPAZHQZSA-N	640.594	3.002	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(Cl)cc3)S(=O)(=O)c3ccccc3)CC2)cc1	100086901	ZESOLQGLOOAYEJ-UHFFFAOYSA-N	548.086	3.377	0	40	KGAB	
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1	103102163	AVNFAAKKGIVMHL-HXUWFJFHSA-N	583.688	3.407	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	108206211	VSGVSQZJQAYCTH-SQWSFHKJSA-N	529.412	3.188	0	40	KGAB	
C[C@H]1C[C@@H](C)CN(C(=O)[C@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)C1	108861423	IAPPRJDNITWNHW-KSZLIROESA-N	502.589	3.308	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	216187915	PDOPLJUVOVUSIH-VWLOTQADSA-N	559.666	3.118	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1	222717872	DNBAHEAGMVRJEU-OAQYLSRUSA-N	551.665	3.380	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223037426	PTRMRBWAVORDHJ-IBGZPJMESA-N	519.664	3.110	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223070787	BSAXKWQONMRMQZ-KRWDZBQOSA-N	510.056	3.447	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223274877	JKFBSRCTPJQQMC-LJQANCHMSA-N	533.453	3.299	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223949050	ZDVDTIUGKUIQQY-QGZVFWFLSA-N	570.506	3.176	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	224039150	WDYOZETVAQWWRI-LJQANCHMSA-N	527.643	3.096	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(OCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1	224274092	YEORAUGKKVTPSV-UHFFFAOYSA-N	582.125	3.372	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224588864	FVYJPIVTFMEECD-QFIPXVFZSA-N	519.664	3.194	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224633822	DTAXGEPEVWRVPT-DEOSSOPVSA-N	532.682	3.347	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCSCc1ccc(Cl)cc1	225219001	BPVXRDHFXRXESP-UHFFFAOYSA-N	513.081	3.352	0	40	KGAB	
CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@H](O)[C@@]1(C)O[C@@H]14	254012999	NEWMWGLPJQHSSQ-MEIFKQOBSA-N	676.844	3.029	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc(C(=O)OC)c1	408601616	AVSZREKXMVUMBU-UHFFFAOYSA-N	522.885	3.337	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408990970	XGCXHIMVDAABEX-WLBMKMHBSA-N	600.649	3.416	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC(C)=O)cc3Br)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032218	LQVPTNKLIFZBNT-MROJKYQFSA-N	703.564	3.445	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409157233	UZPOLPHJLSDUNB-YOKWNPFVSA-N	560.575	3.426	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1Br	409273153	VWXQWEHABLREAA-UHFFFAOYSA-N	544.493	3.419	0	40	KGAB	
O=C(O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1I	409384752	FTWBISAAOMMLIR-GRSHGNNSSA-N	578.384	3.376	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1ccnc1C	585273734	UDCAGKPLDKOIPE-SSEXGKCCSA-N	536.673	3.452	0	40	KGAB	
O=C1CN(Cc2ccccc2)Cc2cc(CC(=O)N3[C@H]4CC[C@H]3CC(O)C4)ccc2OCCCCCN1	643571252	ARPOMRYXMGQLIA-UIOOFZCWSA-N	505.659	3.425	0	40	KGAB	
CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C[C@H]2CCCO2)cc1	918363	LDWVSCUZBRQWPK-OAQYLSRUSA-N	500.573	3.083	0	40	KGAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cccc(C)c3[nH]c2=O)N2CCN(C(=O)c3ccco3)CC2)cc1	6443837	VEPLJDHGZSYVFC-SANMLTNESA-N	539.596	3.020	0	40	KGAB	
Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1	12706185	UCKNEGFVZGWVSX-AUSIDOKSSA-N	521.643	3.433	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2	15981789	FWAPQKYCDZDKCH-UHFFFAOYSA-N	523.611	3.238	0	40	KGAB	
Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CO)C(=O)O)C(=O)N32)cc1	70704412	HJYKWKRFGKMJFH-GVUKDKGQSA-N	538.560	3.135	0	40	KGAB	biogenic
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCCC3)c3ccc(C)o3)n2)cc1OC	100277032	YIRVTUIRXBFBGJ-CUNXSJBXSA-N	566.659	3.457	0	40	KGAB	
CCN(CC)c1ccc(NC(=O)c2ccc(OCC(N)=O)c(OC)c2)cc1S(=O)(=O)Nc1ccc(OC)cc1	102885751	ITAANXPTRVAWQM-UHFFFAOYSA-N	556.641	3.467	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105497087	AOOQMRQNVSMTNP-PTEDIONKSA-N	587.448	3.307	0	40	KGAB	
COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)S(C)(=O)=O	140034111	YXPADVXNMMXLIB-OAHLLOKOSA-N	539.035	3.338	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2cc(Cl)ccc2OC)cc1OC	150404327	SFLLNBCFZXKKIC-UHFFFAOYSA-N	638.164	3.403	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCc3ccc(S(N)(=O)=O)cc3)c(=O)cc1[C@@H](NC(C)=O)CC2	150653817	GZIHKAMZJZTAIZ-BDYUSTAISA-N	684.837	3.360	0	40	KGAB	biogenic
COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)CC1	222621249	IBTJOJHIEURIDW-MHZLTWQESA-N	581.666	3.388	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222897984	ZEBJVBXHNPWHPG-HXUWFJFHSA-N	557.644	3.244	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223128856	BVCBIOUGEGVTJZ-HXUWFJFHSA-N	506.644	3.081	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223145553	FDRXZAQMHYDZSF-JOCHJYFZSA-N	510.056	3.448	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223952084	XKFNRJQVXHJXGI-HNNXBMFYSA-N	533.453	3.299	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	223971387	VKFOCSDSJGZFAF-OAQYLSRUSA-N	569.680	3.461	0	40	KGAB	
CC(C)CSc1nnc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)s1	224763557	ULCXRGYRBQYLGQ-UHFFFAOYSA-N	526.447	3.296	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224764356	URWHZJRTHKXGBG-FQEVSTJZSA-N	517.648	3.213	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224889326	FGPNMVZUOQPLAW-XMMPIXPASA-N	519.664	3.049	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225036743	DMQHVBWESPWJNS-SFHVURJKSA-N	525.618	3.463	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	225371658	ZVEPDHOHBGWSFY-HSZRJFAPSA-N	503.665	3.357	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)c1	227142846	FTBHQZYJJZPFRR-BAZNRXPUSA-N	501.583	3.488	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260710280	CFBIJHGZUWJOAM-GOSISDBHSA-N	510.056	3.365	0	40	KGAB	
COC(=O)c1c(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)sc2c1CCN(C)C2	408616365	YAWNKWXGWWTJRC-UHFFFAOYSA-N	529.640	3.365	0	40	KGAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc(I)c1OCC(=O)O	408969221	JLPCJMLWPFLOCI-WPUHHHFCSA-N	752.580	3.299	0	40	KGAB	
CCOC(=O)[C@@H](C)Oc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1	408972671	UIJNHMLOXZUOSE-DKQVJFMMSA-N	624.712	3.163	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)c(OC)c1	409027862	UMACGWSPKRQHHT-UHFFFAOYSA-N	505.574	3.264	0	40	KGAB	
CCOc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)c(Br)c(Br)c1O	409067872	QKTAHRSOCOVJSL-UHFFFAOYSA-N	650.371	3.441	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(Br)cc1OCC(=O)OC	409086808	HCASGOICVGMDNN-FRKPEAEDSA-N	516.366	3.388	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	409154715	HJWPZJBPAOMNAL-NWKGEQBZSA-N	560.575	3.426	0	40	KGAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)ccc1OCC(=O)N1CCOCC1	409271385	CEJJCGZLBINWOV-UCQKPKSFSA-N	539.610	3.225	0	40	KGAB	
CC(C)c1ccccc1OCCNC(=O)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N(C)CCOc2ccccc2C(=O)N1	643578683	FUMCZYXWHBGRFG-WUFINQPMSA-N	600.716	3.072	0	40	KGAB	
Cc1ccc(NC(=O)CN2CCC[C@@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)cc1F	2037879872	VDSJUQPCGOAFBH-NDEPHWFRSA-N	508.594	3.040	0	40	KGAB	
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(OCc1ccccc1)OCc1ccccc1	4705759	BXUMPCPEVFVVPT-DZUOILHNSA-N	588.606	3.036	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@@H](C)C(=O)NC3CCCC3)n2)cc1OC	6177130	JRCODGQXPWJTFM-SFHVURJKSA-N	529.601	3.386	0	40	KGAB	
COc1ccc(CC(=O)Nc2nnc(SCc3ccccc3)s2)cc1S(=O)(=O)N1CCOCC1	8671295	RCZUGEBVBMWWLZ-UHFFFAOYSA-N	520.658	3.041	0	40	KGAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1cccn1C	12480355	DVGWQMNICQHLCG-FIPFOOKPSA-N	514.630	3.186	0	40	KGAB	
COc1cc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)cc(S(=O)(=O)NCc2ccco2)c1OC	12566480	OGFYOHMUWNCBPT-ZHACJKMWSA-N	525.627	3.133	0	40	KGAB	
Cc1cc(Cl)ccc1OC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	22914743	QOIWETXTULDBRB-JOCHJYFZSA-N	508.018	3.455	0	40	KGAB	
Cc1ccc(CNC(=O)[C@H](NC(=O)C2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)C(C)C)cc1	26771742	QGBIKFGUVOZZIK-BJKOFHAPSA-N	528.694	3.390	0	40	KGAB	biogenic
CC(C)C[C@@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	33359760	OZVBMTJYIDMWIL-OLFUOBMLSA-N	654.606	3.193	0	40	KGAB	
COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1	100959806	FPVBIUUXEHHGPU-KEVKATSASA-N	509.518	3.228	0	40	KGAB	
COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3[C@H]3c4ccccc4C=NN32)cc1	100965704	HLPRRBIWIWONLV-XDZVQPMWSA-N	509.518	3.382	0	40	KGAB	
Cc1ccc(NC(=O)C2CCC(C(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)CC2)cc1S(=O)(=O)N(C)C	102994302	WTBHFQTVRRHECU-UHFFFAOYSA-N	564.730	3.188	0	40	KGAB	
Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O	105452623	BJGXIHNHRIWKHA-SPGPFUFCSA-N	570.554	3.051	0	40	KGAB	aggregator
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222583415	SRKLHZHYZRAENQ-FQEVSTJZSA-N	524.039	3.167	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	222881143	NDFJXDAMVUQUQF-NRFANRHFSA-N	509.628	3.096	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223284975	KIOVDJMOJDSLNH-OFVILXPXSA-N	533.650	3.386	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223688328	VTYWPBCYGWPEOT-DEOSSOPVSA-N	520.671	3.471	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223805561	UGSCPGGHRYHZAI-FQEVSTJZSA-N	506.024	3.208	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224015631	MQGGPCZVMWGPJT-DEOSSOPVSA-N	518.680	3.032	0	40	KGAB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1OC	224298938	ZYRKPBMOQLKOFU-UHFFFAOYSA-N	603.719	3.122	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224367172	YLGNGBFHQXUVOI-HXUWFJFHSA-N	528.444	3.298	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224623143	NMJMIZPQBDDHFK-QHCPKHFHSA-N	520.671	3.327	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1	224682620	SKYCMYDKJWFUNQ-SFHVURJKSA-N	505.612	3.076	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	224685620	HRWJWWMRIZJPAW-KRWDZBQOSA-N	540.480	3.166	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1	224939423	UZCNJDYSUXOWKN-FQEVSTJZSA-N	561.701	3.345	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225148118	NIEDFPXUPPFPKK-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225358546	CYDIJJSAQYLHAK-QZTJIDSGSA-N	510.056	3.447	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225435056	KBTBYDJIBFVDEF-JOCHJYFZSA-N	503.665	3.146	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225513144	RKDNZYMDXZMJCC-HYBUGGRVSA-N	520.671	3.469	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225513488	ROARDRRUGCCQRM-VWLOTQADSA-N	551.665	3.348	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225546584	POLBAJHZCWPDCM-OAHLLOKOSA-N	501.983	3.326	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225568324	UYYVEIZUMIMASY-VWLOTQADSA-N	533.650	3.306	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	260877964	HNPKZOHWMPQUST-LJQANCHMSA-N	507.628	3.180	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1OC	408605848	KETGQJALNHQURL-UHFFFAOYSA-N	511.600	3.324	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	408621399	OANNZDQYNRZBKD-UHFFFAOYSA-N	574.608	3.350	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	408622414	NOQKZXOKKANRDO-UHFFFAOYSA-N	542.566	3.111	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1	408623313	PZRAKJGQHAAPKN-UHFFFAOYSA-N	516.547	3.459	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@H]1c1ccc(F)cc1	408807590	DJYBMFDAUWFWBY-BXBOZWQASA-N	538.338	3.135	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cccs2)n2c(s/c(=C\c3cccc(OCC(=O)O)c3)c2=O)=N1	408833790	YKPPMLRSGHUNFF-QUYTYNJFSA-N	512.609	3.103	0	40	KGAB	
CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n21	409019989	YNMPZSMFQZIEGU-LBKCIFGTSA-N	550.633	3.000	0	40	KGAB	
COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC	409151150	GLRVGNWCHVSAMY-WSVATBPTSA-N	626.381	3.255	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C3\C(=O)N(CC)c4ccccc43)c2=O)=N1	409162657	YFOCZZDUZHLFEF-SPICPHANSA-N	561.660	3.332	0	40	KGAB	
CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1OC	409193444	CULJFOYGXXCBSY-HAHDFKILSA-N	555.609	3.149	0	40	KGAB	
O=C1CCCCCN1CCCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)c1	585281778	RJTUACGLZWQPFQ-XCZPVHLTSA-N	500.611	3.374	0	40	KGAB	
O=C1C[C@@H](N2CCN(Cc3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(I)cc1	20457819	YHNCVVVYWKOJFY-LJQANCHMSA-N	509.775	3.394	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)c2)cc1	25326306	GNFCYHNKTCDOSM-QFIPXVFZSA-N	501.630	3.361	0	40	KGAB	
COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c1OC	38145730	CMSARTWVCMBUKC-MUAVYFROSA-N	586.649	3.477	0	40	KGAB	
CC(=O)c1cccc(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1	59671405	ZQJLRICMBAKMMY-RTBURBONSA-N	522.446	3.365	0	40	KGAB	
O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59852268	WELSBWSPZMHIIE-UHFFFAOYSA-N	541.695	3.199	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	97966459	FOGKGPKEPRWJKI-KEQCBNTKSA-N	566.632	3.140	0	40	KGAB	
COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)c1OC	100337012	HMNKMMJDEIBTPS-WENCNXQZSA-N	615.643	3.450	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccs2)C(=O)CNC(=O)c2ccco2)cc1OC	100413016	SUFMIWHZDISLBN-DFBJGRDBSA-N	541.626	3.153	0	40	KGAB	
O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1	103136648	QCZFDNKDZXCCQH-UHFFFAOYSA-N	526.665	3.277	0	40	KGAB	
CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc(C)cc3Br)C(=O)[C@H]12	106017676	LPDOAJOSJXCMKY-YIKPNSEUSA-N	500.418	3.436	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223004097	OACFTIWQNCKFIY-KRWDZBQOSA-N	540.480	3.086	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223299485	VBQPDIGSZYKMGK-IBGZPJMESA-N	546.473	3.330	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223615757	HFXATIUZOIAZHK-HSZRJFAPSA-N	561.701	3.345	0	40	KGAB	
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)c2C)cc1	224226217	ILLUSUVSPNBHSX-UHFFFAOYSA-N	531.656	3.163	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224648709	GUZIHNUDADRYJF-KRWDZBQOSA-N	557.454	3.001	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224863359	JNDWNIYDUCZFES-INIZCTEOSA-N	575.444	3.140	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225443075	AXVDWYZJEGRFPA-HSZRJFAPSA-N	531.675	3.338	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225452887	FCAXPMOBUZEUJD-FGZHOGPDSA-N	545.702	3.379	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225655722	IPVJKJBHJOBDPO-PGRDOPGGSA-N	535.638	3.085	0	40	KGAB	
CCN(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)S(=O)(=O)c1cc(Cl)ccc1Cl	226055267	VVJIQSAALXUDRS-UHFFFAOYSA-N	508.449	3.201	0	40	KGAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)c(Cl)c1	226082866	XGCFUFVBDCFSJP-UHFFFAOYSA-N	523.011	3.379	0	40	KGAB	
COc1ccc(Br)cc1C=c1sc2nc(-c3cc(OC)c(OC)c(OC)c3)nn2c1=O	254398337	NKYKFZBRKZCMPR-UHFFFAOYSA-N	504.362	3.163	0	40	KGAB	
COc1ccccc1[C@@H]1CN(C(=O)c2ccccc2OCCN2CCOCC2)C[C@]12CCCCC(=O)N2	257210387	BUKLXVKSQLHIKC-PWUYWRBVSA-N	507.631	3.075	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	260988806	CEJHXYFQGAYQFB-SFTDATJTSA-N	520.671	3.387	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)ccc1Br	408660623	UVRBJLVXLHJXBS-AWEZNQCLSA-N	553.207	3.195	0	40	KGAB	
CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	408680569	IBSMDCOCVLDFPD-JJLZAKATSA-N	537.572	3.407	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(SC)c(C(=O)N4CCOCC4)c3)cc2)c(OC)c1	408714559	DSWRESGJHFMPRE-UHFFFAOYSA-N	607.732	3.500	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@@H]1c1cccs1	409107561	WURMHUPILLMODD-MBNYPGIVSA-N	540.648	3.408	0	40	KGAB	
Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1	409177313	DGOPHSVMNUISNV-UHFFFAOYSA-N	519.988	3.232	0	40	KGAB	
CC(C)Cc1cc(C(=O)N2CCO[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)on1	585286751	QQWJSSYQWALJFW-RUZDIDTESA-N	505.999	3.066	0	40	KGAB	
Cc1n[nH]c(C)c1CCC(=O)N(C)CCCC[C@H]1C(=O)N(C)CCCCc2ccccc2OCC(=O)N1C	643559952	WBVJNUBPAQKGFV-VWLOTQADSA-N	525.694	3.289	0	40	KGAB	
CC(C)CCO[C@@H]1CN(C(=O)c2ccccc2F)CCN(C(=O)CCc2cccnc2)CCCCOC[C@@H](O)[C@H]1O	643913220	LPAYVJKHXKUARW-MUPNOLHXSA-N	573.706	3.088	0	40	KGAB	
CC(C)CNC(=O)[C@@H]1CCC(=O)N[C@@H](CC(C)C)C(=O)N(C)CCCCCCOc2ccccc2C(=O)N1	1615162140	ZYKUIMWIHNEAGA-ZEQRLZLVSA-N	530.710	3.280	0	40	KGAB	
CCc1cccc(CC)c1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1	798888	UHKHVENLSOGCQR-UHFFFAOYSA-N	509.607	3.477	0	40	KGAB	
COCCN(C(=O)CN1C(=O)c2ccccc2C1=O)[C@]1(C(=O)Nc2ccccc2)CCc2ccccc2C1	3311055	MQDCCXOHIGJWKM-SSEXGKCCSA-N	511.578	3.324	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC(C)(C)C)c3cccc(C(F)(F)F)c3)n2)cc1OC	6074344	ICEHONZFXKIVOS-UHFFFAOYSA-N	520.512	3.324	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N1CCOCC1)n2-c1ccccc1OC	6130150	JFQBVEMGOMIRRM-UHFFFAOYSA-N	518.661	3.016	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c(OC)c1	6924552	PIJMHVNSGJVNIL-XMMPIXPASA-N	561.620	3.252	0	40	KGAB	
Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)s2)c1C	9364912	PIZJYMWCLVLPTK-UHFFFAOYSA-N	505.647	3.388	0	40	KGAB	
CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	12486372	UTNDEHGUJMUBKH-BVAGGSTKSA-N	503.555	3.282	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1	12548831	AWNWDCZNIIHYJF-DTQAZKPQSA-N	515.613	3.398	0	40	KGAB	
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c(OC)c1	13085363	IDHFSDVTXFVBSK-QFIPXVFZSA-N	502.999	3.217	0	40	KGAB	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C1(C)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]21	13590883	PUAFOKDSVWWACP-QDOUPJLISA-N	526.589	3.119	0	40	KGAB	
O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccc2ccccc2c1	24746099	DUTPSQSNOVCVTR-UHFFFAOYSA-N	505.518	3.122	0	40	KGAB	
COc1ccc(C)cc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4OC)sc3n2)CC1	35447146	ARDWLMFJCCJANO-UHFFFAOYSA-N	520.615	3.493	0	40	KGAB	
O=C(NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	38146227	LTNMGTUDIQIHLM-UHFFFAOYSA-N	564.733	3.129	0	40	KGAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1	57589577	FQSUDBOYAVDZCM-SANMLTNESA-N	530.629	3.498	0	40	KGAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(OCC)cc3)N(CCCN3CCC(C(N)=O)CC3)C2=S)cc1	98005927	OPAFBWLGTFEJCF-AREMUKBSSA-N	609.749	3.180	0	40	KGAB	
CSCC[C@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12	100164701	GLPSZJCTYPQYIM-CEYWBRBTSA-N	566.683	3.349	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCCO3)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1N	100285010	FIUYCXBOZLYSJX-XMMPIXPASA-N	559.604	3.006	0	40	KGAB	
C[C@@H](CNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	100533700	YYJPFWPLPCHKNO-VWLOTQADSA-N	620.753	3.398	0	40	KGAB	
O=C(NCc1ccccc1)c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	101406825	WPXCJOMWFPRSBA-UHFFFAOYSA-N	528.030	3.182	0	40	KGAB	
C[C@@H](Sc1nnc(Cc2ccc(C(C)(C)C)cc2)c(=O)[nH]1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	102883951	TYFBQAJTSZGBOF-LJQANCHMSA-N	555.726	3.067	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222539092	RFXPQYUQWCGUPL-JOCHJYFZSA-N	527.062	3.424	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223151168	WYDFYBQMUQPCKG-OAQYLSRUSA-N	503.665	3.492	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223601581	ZXKXPKUZMPXDIA-JOCHJYFZSA-N	549.690	3.201	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223910609	YSBQICQAIJTQME-INIZCTEOSA-N	500.448	3.476	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(OC)c1	224255642	GCAAKDUFLOVKHK-SFHVURJKSA-N	540.082	3.313	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224616627	PZSHYAXSOZNYSY-RUZDIDTESA-N	515.676	3.370	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H]([C@H](O)c4ccc(Cl)cc4)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC	247940418	WTUMFIBVVMVIOG-PTQMEMKESA-N	562.022	3.054	0	40	KGAB	
CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)Cn3nc(C(F)(F)F)nc3N)C2)n1	257270404	MUBZVKWIZUZRHF-AWEZNQCLSA-N	508.936	3.462	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)Oc3ccccc32)cc1	260892510	ZHXRROMYPZKFJT-MUUNZHRXSA-N	615.730	3.021	0	40	KGAB	
CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(N5CCOCC5)o4)c(=O)n32)cc1	408920473	IZJLFNVXTHOYHA-HVUZKSCUSA-N	539.679	3.338	0	40	KGAB	
COc1ccc(NC(=O)COc2c(I)cc(C(=S)N3CCN(C)CC3)cc2OC)cc1	409267791	PARGRBUNWOTNRV-UHFFFAOYSA-N	555.438	3.249	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C(N)=O)cc2)cc1Cl	409387269	ABYVLYVEIXKWPI-UHFFFAOYSA-N	501.992	3.320	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN(C)CCOC)cc2)CC(=O)N[C@@H](CC(C)C)C1=O	643584475	BKWDDTMBUARABL-KYJUHHDHSA-N	637.822	3.122	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@@H](C)C(=O)NC3CCCC3)n2)cc1OC	885940	LBMDCBGSVVJTNZ-KRWDZBQOSA-N	527.025	3.487	0	40	KGAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5ccc(F)cc5)o4)[C@@H]3SC2)s1	2797941	YXVNTTWFDYCVSB-UTKZUKDTSA-N	562.626	3.302	0	40	KGAB	
CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2c(F)cccc2s1	12140866	KIHVMWMGWYCUPN-UHFFFAOYSA-N	520.652	3.445	0	40	KGAB	
CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)cc1	19856111	GOHYAAQFAZFRHN-LJQANCHMSA-N	523.677	3.443	0	40	KGAB	
CCOC(=O)[C@@H](CSC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1)NC(=O)C(C)(C)CO[N+](=O)[O-]	38750110	FYPGPIFFJRREOU-MGPUTAFESA-N	506.577	3.494	0	40	KGAB	biogenic
COC(=O)c1cc(NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc(C(=O)OC)c1	59928767	JEVMCRDOZBOAFL-UHFFFAOYSA-N	544.557	3.383	0	40	KGAB	
O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2	101320764	MVVXTFVZMQMITL-SHJMPOBASA-N	538.535	3.246	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1ccc(F)cc1	103904653	ACUWIJDTLYEXNP-OXIKZWMZSA-N	568.630	3.265	0	40	KGAB	
O=C(O)CNC(=O)CNC(=O)CNC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1	150383095	BBRQMKNGUIIRBT-SSEXGKCCSA-N	668.772	3.440	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222570028	IWFDINJFMALNOL-SANMLTNESA-N	539.629	3.180	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225367073	YJPQTJROLVGSNQ-WOJBJXKFSA-N	547.674	3.302	0	40	KGAB	
O=C(C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)Cc2cc(F)cc(F)c2)C1)N1CCOCC1	257314530	UXKBXYBOTMXDCD-VWLOTQADSA-N	508.587	3.205	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	260892410	DBVWHTYZPIBVKH-MSOLQXFVSA-N	601.507	3.398	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)cc1	408700250	BUENAQLPBQIBBU-UHFFFAOYSA-N	523.677	3.399	0	40	KGAB	
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)cc1OC	409029921	DBXKIEWIXBUWME-GVEDRGFISA-N	703.166	3.353	0	40	KGAB	
Cc1nc(S/C(=C\c2cc(I)cc(I)c2O)C(=O)O)n[nH]1	409190687	PVWPCRDBSMIFAZ-OQFOIZHKSA-N	529.097	3.246	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C[C@@H]4CCCO4)c3C)c(=O)n2[C@@H]1c1cccs1	409206256	WOBVHWWTWAGEIN-RHQCCRLKSA-N	511.669	3.457	0	40	KGAB	
CCOC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)c1	409387208	OKNDHRDHYSKPBZ-WUFINQPMSA-N	681.603	3.205	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409389602	QPJOAHRTDIPFQV-ZCCPQQFYSA-N	591.711	3.189	0	40	KGAB	
COC(C)(C)C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](Cc2ccccc2)NC(=O)C1	643559189	POCDWUBIJDHHDM-NRFANRHFSA-N	516.038	3.224	0	40	KGAB	
CCOc1ccc(CN(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1	933219	JRJDLYWLKLLNFB-UHFFFAOYSA-N	532.640	3.455	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1ccccc1	2049486	SOPNUILPUGLVST-NVINZXKXSA-N	540.597	3.399	0	40	KGAB	
CCc1ccc(N2C[C@@H](C(=O)NCC(C)(C)CNC(=O)[C@H]3CC(=O)N(c4ccc(CC)cc4)C3)CC2=O)cc1	9233816	KZLJPIRBMRMRKR-ZEQRLZLVSA-N	532.685	3.476	0	40	KGAB	
O=C(CN1CCc2sccc2[C@H]1c1cccs1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	12700834	GDYCWJWLWZOCMF-DEOSSOPVSA-N	517.698	3.094	0	40	KGAB	
C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)C1	14357159	IAPPRJDNITWNHW-KZNAEPCWSA-N	502.589	3.308	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)o1	17413830	AYGQZCIDRBGDRH-WXVAWEFUSA-N	576.585	3.222	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2cccc(C)c2C)CC1	20083273	OEZIHYBUARLRGA-AREMUKBSSA-N	501.635	3.306	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)CC1	22246930	ZBQNHGGPBPFAHJ-QHCPKHFHSA-N	523.655	3.251	0	40	KGAB	
CCN(c1cc(OC)c(OC)cc1C(=O)Nc1ccc(I)cc1)S(C)(=O)=O	22251939	FKCPWQQZESBYJH-UHFFFAOYSA-N	504.346	3.347	0	40	KGAB	
Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)S(C)(=O)=O)c1	60018477	BIHCKKVVMFDSLK-LJQANCHMSA-N	531.660	3.304	0	40	KGAB	
O=C(OC[C@H]1O[C@@H](n2ncc(Cl)nc2=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1	70665173	FSALUYDNLZJSHA-RVFVQDDPSA-N	575.961	3.497	0	40	KGAB	
CC(C)C[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@@H]12	70712284	FOVYMHIGTUUOLV-BMDFYCIYSA-N	534.572	3.465	0	40	KGAB	biogenic
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	100219153	KMFFWFFKDLIHIY-AZUOUTSGSA-N	570.623	3.408	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccc(F)cc2)cc1	113937194	RLJZIVNWWYSCQU-UHFFFAOYSA-N	524.574	3.466	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	215993195	OSODBYZJBJZYSW-UHFFFAOYSA-N	587.676	3.085	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)cc2)n1	216251139	WSKWKKMWDOMSEM-UHFFFAOYSA-N	536.035	3.276	0	40	KGAB	
C[C@@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2	222677430	WKYKMLZZLSESLL-QGZVFWFLSA-N	528.558	3.441	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223812305	CZJFXLYFQFJKTQ-JOCHJYFZSA-N	537.654	3.333	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223815188	IEPAXIRPZRTWCB-JOCHJYFZSA-N	535.638	3.434	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223937860	JAGNAJLCVJILDR-HNNXBMFYSA-N	546.473	3.330	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224619194	JVJXXJUNBVLWCX-DEOSSOPVSA-N	520.671	3.327	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225568310	QQNXCHHQVKVLQS-QGZVFWFLSA-N	513.035	3.034	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	225682333	HDEIQZLAGQYGOY-IBGZPJMESA-N	507.628	3.180	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@H](OC(=O)Cc2ccccc2)[C@H](NC(=O)c2ccc(OCc3ccccc3)cc2)[C@H](OC(C)=O)[C@H]1OC(C)=O	250754406	IGGWFPXBYOKOBE-RPRUOPEWSA-N	633.650	3.301	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	260900784	DULKTFIHQWKBBW-MSOLQXFVSA-N	510.056	3.447	0	40	KGAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H](C(C)C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408686794	SYKNGYOMMHHBJV-QPOHIBMRSA-N	503.393	3.325	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409041179	ZNRMWAIVSXZMHX-QDNAUZDWSA-N	662.502	3.353	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OCC	409070719	ORLNKZTZLLXAQH-BTAWCLGRSA-N	563.366	3.230	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C3/C(=O)N(CC)c4ccccc43)c2=O)=N1	409144455	LEPHUACMXBMFBB-ZZIWUOEGSA-N	531.634	3.324	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)O)c(Br)c3Br)C2=O)o1	409399527	JOUJAADNKGIYSY-WZUFQYTHSA-N	588.161	3.156	0	40	KGAB	
CCCCCn1c(COc2ccccc2Cl)nnc1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	504253198	BFVBUCJGJBPILD-INFWBLCHSA-N	641.143	3.449	0	40	KGAB	biogenic
COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	2204699	IZJHDVUTUYMBKD-UHFFFAOYSA-N	525.612	3.233	0	40	KGAB	
Cc1cc(C(=O)COC(=O)CNC(=O)c2ccc(Br)o2)c(C)n1Cc1ccc2c(c1)OCO2	2640137	XARHOLGKVQZRCF-UHFFFAOYSA-N	517.332	3.393	0	40	KGAB	
CCN(c1ccc(OCC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1)S(=O)(=O)c1ccccc1	3247905	LZAGBMQNSUZWNR-UHFFFAOYSA-N	526.567	3.234	0	40	KGAB	
CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)OCC(=O)NC(=O)c2cccn2C)ccc1Cl	3411615	YPNXFVFLUBYJLE-UHFFFAOYSA-N	524.382	3.270	0	40	KGAB	
COc1cccc(-n2c(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)nc3sc4c(c3c2=O)CCC4)c1	3486703	AHUHUDOOUBPFHJ-UHFFFAOYSA-N	553.666	3.323	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	6488965	LBMMIZVFUFKVHF-VGBYGFDOSA-N	507.612	3.390	0	40	KGAB	
O=C(NC12CC3CC(CC(C3)C1)C2)[C@H](c1csnn1)N(Cc1cccnc1)C(=O)CN1C(=O)c2ccccc2C1=O	8695982	IOVGRSSECRUCMD-FTIBLKPPSA-N	570.675	3.384	0	40	KGAB	
CCc1nnc(NC(=O)c2cn(CC)c3cc(N4CCN(C(=O)c5ccco5)CC4)c(F)cc3c2=O)s1	8995057	FLEXEDSLNDUWJX-UHFFFAOYSA-N	524.578	3.382	0	40	KGAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccc(Cl)cc1	12825704	KTUNSPOMYSGDRN-UHFFFAOYSA-N	507.008	3.391	0	40	KGAB	
CC(C)(C)NC(=O)CN(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1cccc2c1CCCC2	20097689	LEFSXAUWXLERHS-PGUFJCEWSA-N	501.624	3.340	0	40	KGAB	
COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1OC	30754262	ZHDIESIXPMEZFQ-UHFFFAOYSA-N	525.465	3.367	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	60028259	CYZQQFKUWBXMFB-UHFFFAOYSA-N	589.692	3.331	0	40	KGAB	
Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@H](CCC(N)=O)C(=O)O)C(=O)N32)cc1	70707332	MWIMSGXJCIVHEU-FKIGELJASA-N	579.613	3.408	0	40	KGAB	biogenic
O=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1)NC1CCCCC1	97995715	KAHSLAWRQSSPSC-UHFFFAOYSA-N	570.745	3.439	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccco1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100377976	HZNZWKTUGSTYTQ-KBMIEXCESA-N	572.039	3.143	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)c1	102230425	VKZGPPBAKXQYSG-UHFFFAOYSA-N	541.655	3.029	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222476424	DEMNKEGEKJBDDI-JOCHJYFZSA-N	503.665	3.410	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222595720	FSHRIRPDPSRUKU-ZJSXRUAMSA-N	502.681	3.064	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1	222720646	HSPIXLLJQXOFDE-UHFFFAOYSA-N	529.640	3.014	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223007122	BNIUMQJXRFBQLY-SMCANUKXSA-N	621.756	3.022	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224141523	XMLPGCVKSZPOAP-QHCPKHFHSA-N	529.659	3.438	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(C(F)(F)F)c1	224336390	MIAHKJNXZXOVHO-UHFFFAOYSA-N	577.647	3.231	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224380092	MFFNEVFGBZEETR-OAQYLSRUSA-N	521.611	3.044	0	40	KGAB	
Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCc1ccc(CN3CCOCC3)cc1)O2	224573441	DDHWUQYFDHKJQS-MHZLTWQESA-N	521.639	3.100	0	40	KGAB	
COc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccccc2)cc1	224709271	AFLZEOXODNBILD-UHFFFAOYSA-N	509.628	3.039	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225384962	ZOJNCGBEPQXDTB-DEOSSOPVSA-N	503.665	3.430	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225556629	SVTKTAOLJTZCKY-RUZDIDTESA-N	553.681	3.164	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1	225716693	ZSPDEDAJTHATQL-SFHVURJKSA-N	554.507	3.413	0	40	KGAB	
CCS(=O)(=O)N(C)c1ccc(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1	225964796	JUYGVXCRNNWKSY-VWLOTQADSA-N	507.612	3.239	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc(C(=O)OC)c1	408583556	IIAQXRDLALGQMK-IBGZPJMESA-N	510.568	3.452	0	40	KGAB	
CCOC(=O)COc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC	409030752	FNOVVRLSHUPIPU-XQYVJAMISA-N	794.617	3.304	0	40	KGAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)C1=O	409221145	LNCPBVLSGBKGFL-CAOOACKPSA-N	532.347	3.015	0	40	KGAB	
O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)N=c1cc[nH]cc1)c1ccc(Cl)cc1	409375986	RSNLQNMDYNTAJK-MOPGFXCFSA-N	503.294	3.285	0	40	KGAB	
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(=O)NC[C@H]1O[C@H](CCOc3cc(C4CCCC4)ccc3C(=O)N2)CC[C@@H]1O	514287681	XYYCLYPLPBTUML-LVBBYBRXSA-N	557.688	3.259	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(O)cc3)n2)o1	903826	UFMYSKWOPLGHFD-WIOPSUGQSA-N	516.558	3.017	0	40	KGAB	
O=C(CSc1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)s1)Nc1ccc(C(=O)O)cc1	2751150	ANJAVOOALUTTID-UHFFFAOYSA-N	504.571	3.396	0	40	KGAB	
COCCNC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc2ccccc12	6905127	FFVLUZUONFHMOY-QHCPKHFHSA-N	533.610	3.137	0	40	KGAB	
O=S(=O)(c1ccc2c(c1)Cc1cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc1-2)N1CCN(c2ccccn2)CC1	8434759	AUQTVKHCRVOMOY-UHFFFAOYSA-N	616.769	3.070	0	40	KGAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)c(=O)[nH]c1=O	12913399	DUHQUQHGALQMLX-QFIPXVFZSA-N	505.619	3.469	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC	22249010	BYOSXVFVMZHMKR-UHFFFAOYSA-N	514.984	3.192	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)Cc2ccccc2)cc1	59837510	UQGULJPWCSWWKB-UHFFFAOYSA-N	571.721	3.377	0	40	KGAB	
COc1cccc([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)c1	70707626	FHGXOSLYDKHPCO-OIKGQJCFSA-N	568.586	3.223	0	40	KGAB	biogenic
CCOC(=O)C1=C(CN(Cc2ccc3c(c2)OCO3)C(=O)c2cccnc2)NC(=O)N[C@H]1c1ccc(OC)cc1	98008907	LPOPDQMNJZBVDP-SANMLTNESA-N	544.564	3.333	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(CCOC(=O)c3cc4cc(Br)ccc4oc3=O)CC2)cc1	101031221	RVFCZZLXOGWRJC-UHFFFAOYSA-N	535.416	3.027	0	40	KGAB	
O=C(COC(=O)[C@H]1CS[C@]2(c3ccc(Br)cc3)CCC(=O)N12)Nc1ccc(N2CCOCC2)cc1	102983830	HKEXOGUMDHHHCR-BWKNWUBXSA-N	560.470	3.358	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	103042446	NWGRYOKOLKPOFT-HZHRSRAPSA-N	534.619	3.299	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)s1	223263279	QXOQHMGBNMTJNW-UHFFFAOYSA-N	506.631	3.254	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223442348	FORZJJCVSRETEO-NRFANRHFSA-N	503.665	3.412	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223904485	JKVGXNYHOCFXOB-QGZVFWFLSA-N	570.506	3.176	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224797216	XWNLLXVWUYZSJD-KRWDZBQOSA-N	508.040	3.252	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225400846	YWCLVJRKOFOLCX-QFIPXVFZSA-N	519.664	3.194	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225572687	VWUBNIHMQMTGTK-NFBKMPQASA-N	531.675	3.254	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1	226010438	XUTXPHFWKCTEGO-UHFFFAOYSA-N	545.683	3.126	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2sc(=CC3=Cc4ccccc4O[C@@H]3C)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1	254868451	UTZIPGJRTDJVNU-CRICUBBOSA-N	530.602	3.401	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260779768	ZYRIYEWPZZZVMU-GOSISDBHSA-N	554.507	3.474	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	261033061	XOKWJDBMSGYSII-ROUUACIJSA-N	601.507	3.398	0	40	KGAB	
COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1=O	408664344	ZJVKROSLLWTCFX-GFCCVEGCSA-N	513.856	3.043	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408839774	CGVXRUVACAMOBE-JNRZQUBYSA-N	617.474	3.041	0	40	KGAB	
CCOC(=O)[C@@H](C)Oc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1	408972680	UIJNHMLOXZUOSE-RMRYGIOKSA-N	624.712	3.163	0	40	KGAB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)cc1Cl	409276411	QSSDQRQFHYJFPB-CIAFOILYSA-N	546.001	3.261	0	40	KGAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(Cl)cc3)c2=O)=C(C(=O)OCC)[C@@H]1c1ccc(Cl)cc1	2197094	IPOZMEPMBZGRFY-CWDSQJGSSA-N	545.444	3.247	0	40	KGAB	
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(OCc1ccccc1)OCc1ccccc1	4705762	BXUMPCPEVFVVPT-GKQHHHCTSA-N	588.606	3.036	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)cc1OC	6075058	DQVNRGCUYWNQFM-QHCPKHFHSA-N	522.562	3.228	0	40	KGAB	
O=C(COc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1)N[C@@H](Cc1ccccc1)C(=O)O	12654668	ILIIIYWMESFEKC-QFIPXVFZSA-N	501.491	3.422	0	40	KGAB	biogenic
O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCC(=O)Nc1ccc(F)c(F)c1F	13128460	YQSMQODQJDNECY-UHFFFAOYSA-N	518.414	3.032	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)C[C@@H](NC(N)=O)c2ccc(Cl)cc2)sc(C(C)=O)c1C	13129679	SQMKRFKUDXTVHG-OAHLLOKOSA-N	509.968	3.371	0	40	KGAB	
CCOC(=O)CN(C(=O)c1ccc(CN2CCOCC2)o1)[C@@H](C(=O)NC1CCCCC1)c1cccs1	19825906	HJPDZSZCLZFZCO-XMMPIXPASA-N	517.648	3.369	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCc2nnc(-c3ccccc3)o2)C(C)C)c1	23989523	NAZJKNSLVUQVEZ-QFIPXVFZSA-N	514.604	3.265	0	40	KGAB	
Cc1ccc(NC(=O)CSCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)cc1	32999585	BPIVMAJSHTZBFL-UHFFFAOYSA-N	521.661	3.114	0	40	KGAB	
CC(=O)O[C@H](C(=O)O)[C@H](OC(C)=O)C(=O)NC[C@@H]1C=C(C)[C@H](Cc2nc3ncc(Cl)cc3[nH]2)C[C@H]1C(C)C	77262101	UYEQTKAMZYDGOG-FXDJZMKRSA-N	549.024	3.073	0	40	KGAB	biogenic,in-vitro
O=C(CCc1nc2ccccc2c(=O)[nH]1)NCCN1C(=O)S/C(=C/c2ccc(OC(F)F)cc2)C1=O	97986002	PMKHKZHRUPQDCN-QGOAFFKASA-N	514.510	3.310	0	40	KGAB	
O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1	102874373	HVONQJSXWMRJTM-UHFFFAOYSA-N	585.548	3.411	0	40	KGAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1	138706682	KRDRNCKKQZWYMB-OAHLLOKOSA-N	567.234	3.449	0	40	KGAB	
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCCC2=O)cc1	216245887	FJVFKBQURRQDQN-UHFFFAOYSA-N	507.568	3.419	0	40	KGAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c(C)c1	222791107	NHXXEBPYRNRYCJ-HHHXNRCGSA-N	551.665	3.215	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223185867	VLGZKGBXHDEPQJ-DGQTTZFYSA-N	518.452	3.422	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223208615	RWFCCZLPFVLPEO-GOSISDBHSA-N	540.082	3.457	0	40	KGAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224141662	QMQWCWPOIGQACQ-MRXNPFEDSA-N	568.490	3.276	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225190247	ZDOILEIFSHELMF-NRFANRHFSA-N	520.671	3.389	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225512618	FTXCQZQJNOHKGR-DEOSSOPVSA-N	515.582	3.117	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O	225603245	CTJFHPXQUSQQTC-DEOSSOPVSA-N	514.047	3.492	0	40	KGAB	
CC(C)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]2c1ccccc1O	245228922	JCKKXGZNNQHJKE-CRPQBUMBSA-N	514.625	3.115	0	40	KGAB	
COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)cc2C1=O	408682014	FVBDSDWGDFOBPV-UHFFFAOYSA-N	503.349	3.494	0	40	KGAB	
CCOC(=O)COc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	409038439	OYKLHPKUZYJHPR-JRXNCPAPSA-N	541.025	3.394	0	40	KGAB	
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C1=O	409068622	ULZPMCKZOPMNKF-IGCGCMMHSA-N	570.155	3.115	0	40	KGAB	
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)c(OC)c1	409169062	OMHLHUCEZJPECW-JGAIACPSSA-N	665.765	3.224	0	40	KGAB	
CC(=O)N1CCCN(C(C)C)CCN(C(=O)CCn2c(C)cc(C)nc2=O)Cc2ccc(Cl)cc21	643588328	FSNXPYJKNGLCMZ-UHFFFAOYSA-N	502.059	3.399	0	40	KGAB	
O=C(CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	672532	DUARPAJKSDMRPF-UHFFFAOYSA-N	562.714	3.393	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1F	1254601	MYSWQKZCPYCHNU-YMSBRDKKSA-N	524.570	3.261	0	40	KGAB	
CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1c1cc(OC)c(OC)c(OC)c1	20131550	FCQCQMDADOFWOI-FQEVSTJZSA-N	524.979	3.011	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2C)CC1	60061094	QILZTMKFWGXCCU-UHFFFAOYSA-N	549.715	3.359	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(F)cc1	100294770	YICHCFGVTKLYSE-ZUDGJFPWSA-N	531.606	3.112	0	40	KGAB	
Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)cc1	138984039	OBCIQHZNQKKOJM-OAHLLOKOSA-N	522.783	3.395	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c2ccccc2)cc1	140083914	IOEKERXTVTZFNI-UHFFFAOYSA-N	559.666	3.322	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	215944053	SAYABSQDIASNBY-UHFFFAOYSA-N	524.448	3.093	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1	215945273	BFTYEUNTUAYMHI-UHFFFAOYSA-N	556.106	3.314	0	40	KGAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1Cl	215965322	SEQMQOZGLLQULM-HNNXBMFYSA-N	539.035	3.338	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223046322	ZGHQLHKUNZFDON-QZTJIDSGSA-N	540.082	3.455	0	40	KGAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	223487046	PMTJTOVEDCVJEX-QFIPXVFZSA-N	524.083	3.491	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223756771	LWAALACZVRADIB-LJQANCHMSA-N	509.072	3.123	0	40	KGAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224696702	ZDJHBEKBJVZDDF-GOSISDBHSA-N	515.607	3.227	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225722263	WCTMMQYXPIAOMV-SFHVURJKSA-N	571.513	3.391	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260926769	VFQWTDVDGXZKKJ-GOSISDBHSA-N	540.082	3.313	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	261003343	RZERADUDPQQJSS-MSOLQXFVSA-N	510.056	3.301	0	40	KGAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NCCCN3CCOCC3)CC2=O)cc1)Nc1ccc(Cl)c(Cl)c1	408576241	FZAMUZFBFNBATC-SFHVURJKSA-N	549.455	3.202	0	40	KGAB	
Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1	408656689	NZUTUFWNGPVPHP-CQSZACIVSA-N	508.756	3.086	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCC(=O)Nc1ccccc1	409194680	QOHSTBDFZQLOCJ-MHWRWJLKSA-N	521.311	3.230	0	40	KGAB	
O=C(O)COc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1I	409229471	PNWHHYAPVWGRHB-OVCLIPMQSA-N	604.138	3.452	0	40	KGAB	
O=C(C[C@@]1(COc2ccc(F)cc2)CN(C(=O)Cc2c(F)cccc2Cl)CCO1)N1CCOCC1	585286317	YVNBZCJKMWXZJD-VWLOTQADSA-N	508.949	3.086	0	40	KGAB	
O=C(CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccccc1OC(F)F	2037879550	DAGOYGIMXUANHB-MUUNZHRXSA-N	542.583	3.194	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1cccc(OC)c1	4461288	YREQMNFPAXIHOT-HCSHXEOKSA-N	570.623	3.408	0	40	KGAB	
COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccc(O)cc4)CC3)c(=O)[nH]c2c1	6176841	USBXHQPOMBTLAV-MHZLTWQESA-N	541.587	3.328	0	40	KGAB	
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O	9129222	RZPHYVCLOPETRD-SFTDATJTSA-N	533.691	3.269	0	40	KGAB	
COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cc(Br)cc(C)c2OC)c1	9892727	VPVACBGVGLZQNA-UHFFFAOYSA-N	504.381	3.474	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1	12477304	PRTBIJBDCNLIKF-ISKFKSNPSA-N	508.598	3.451	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)cc3)n2)cc1	12706126	NTSCEKZIJASDDO-ZWEKWIFMSA-N	532.645	3.001	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)C[C@H](NC(N)=O)c2ccc(Cl)cc2)sc(C(C)=O)c1C	13129680	SQMKRFKUDXTVHG-HNNXBMFYSA-N	509.968	3.371	0	40	KGAB	
Cc1cccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c12	19826389	GYDQNLQTYGCGQM-WIOPSUGQSA-N	503.582	3.053	0	40	KGAB	
Cc1ccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1	100085441	WTZBBOUEUUWYGU-UHFFFAOYSA-N	541.695	3.340	0	40	KGAB	
COc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccc(OC)c(OC)c2)C(=O)Cn2nnc3ccccc32)ccc1O	100336367	CHJQRBSYWJGIRL-IPBJYNAHSA-N	603.676	3.271	0	40	KGAB	
COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)c1OC	100337087	KPLZZRWTEMGNJC-KCWXNJEJSA-N	587.633	3.243	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@H]3[C@@H](C(=O)Nc4cc(C)on4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NCc2ccccc2)cc1	100431669	YWYSKVPJMJYVBI-SYKAKKACSA-N	556.619	3.030	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NCc4cccs4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NCc2ccccc2)cc1	100431984	FRVWDRUMYVOJSZ-PDAGDRRTSA-N	571.699	3.473	0	40	KGAB	
O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccc(Br)cc2)c2sc(=O)[nH]c2S[C@H]31	101175155	TWDRDVAODOOJMG-PNXPOELLSA-N	535.441	3.147	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	105501286	BSVUIOQBXZYFDQ-YVLHRROSSA-N	615.458	3.223	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	108025170	LZSQFPDQNKBZND-XSZPGNIMSA-N	530.650	3.112	0	40	KGAB	
O=C(Nc1ccc(Cl)cc1)Nc1nnc2nc(C3(c4nc5nnc(NC(=O)Nc6ccc(Cl)cc6)n5[nH]c4=O)Cc4ccccc4C3=O)c(=O)[nH]n12	150409705	FKBVZJAKIZSVQE-UHFFFAOYSA-N	739.500	3.259	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	216295321	XGTTXAUNKBZBLO-UHFFFAOYSA-N	533.603	3.041	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222664483	AVNLWZFLAIOUFL-GFCCVEGCSA-N	508.374	3.201	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222678411	VKFBTFRYONWXSC-INIZCTEOSA-N	558.484	3.474	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C	222781307	NACDTTSMZKNASI-UHFFFAOYSA-N	543.667	3.323	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223037334	CZQOAMQALGKVSK-KRWDZBQOSA-N	540.082	3.455	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)s1	223150395	BGWDGZRQRGJNCV-NSHDSACASA-N	539.488	3.291	0	40	KGAB	
COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCCN1CCOCC1	223208088	FRYGBNWVSGZLBQ-LOSJGSFVSA-N	505.644	3.354	0	40	KGAB	
COc1ccccc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(=O)(=O)c1ccc(C)cc1	224553793	GCUIODSBEIWOIH-UHFFFAOYSA-N	523.655	3.348	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224595954	FAOXEQCWSDUOIF-DEOSSOPVSA-N	548.681	3.313	0	40	KGAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1)c1ccccc1	225669249	UXYCFQRBACBBJL-UHFFFAOYSA-N	521.646	3.156	0	40	KGAB	
O=C(Nc1ccccc1F)[C@@H]1[C@H]2C=C[C@]3(O2)[C@@H](C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)[C@H]13	245230104	LQXVQUQYORGGFS-SHHGKLNCSA-N	517.582	3.493	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260767977	VTPWWJVNDRBXNX-GOSISDBHSA-N	510.056	3.365	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)c2)cc1	408674830	JFCHUFFOKONZDA-UHFFFAOYSA-N	553.637	3.256	0	40	KGAB	
O=C(CN1C(=O)S/C(=C\c2ccc(I)o2)C1=O)Nc1ccccc1N1CCOCC1	409196136	NMMJNOUUKNDUSY-WJDWOHSUSA-N	539.351	3.396	0	40	KGAB	
Cc1nn(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCC3(CCCCc4ccccc4OCCCC(=O)NC3)CC2)C1	643561709	CVDWNBFVPUXXSY-SANMLTNESA-N	599.798	3.440	0	40	KGAB	
O=C(O)CCc1ccc2c(c1)CN(Cc1ccccc1N1CCC(O)CC1)CC(=O)NCCCCCO2	643571815	MEAGAYLSYCHGNK-UHFFFAOYSA-N	509.647	3.346	0	40	KGAB	
CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)NCc2ccc(CN3CCCC3)cc2)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)NC(=O)CN(C)C1=O	643574866	WLKVZKYCUAFQBW-VXMNRCMCSA-N	724.903	3.197	0	40	KGAB	
CC(C)C[C@@H](NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCOCCOCCN	1775937457	IMJARMFRGASVMW-LBFZIJHGSA-N	660.812	3.136	0	40	KGAB	
Cc1c(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c(=O)n(-c2ccccc2)n1C	3229145	UXNWCCOGVKFCFW-FQEVSTJZSA-N	560.632	3.420	0	40	KGAB	
OCc1cc(CO)cc(OCc2cc(COc3cc(CO)cc(CO)c3)cc(COc3cc(CO)cc(CO)c3)c2)c1	4264743	KOFSMRYRSCMTMI-UHFFFAOYSA-N	576.642	3.377	0	40	KGAB	biogenic
Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C	6131911	UBEUBDCROOGPBV-IBGZPJMESA-N	534.594	3.469	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(N)=O	6134956	MECLJQPGDLYLSY-RJGXRXQPSA-N	529.682	3.151	0	40	KGAB	
Cc1ccc(Cn2nnc3c(=O)nc([C@@H]4CCCN(S(=O)(=O)c5ccc(OC(F)(F)F)cc5)C4)[nH]c32)cc1	6173096	SFBQGRGZCAODKF-QGZVFWFLSA-N	548.547	3.338	0	40	KGAB	
COC(=O)c1cccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1	6198748	DXDKTPLVEGCDQJ-UHFFFAOYSA-N	520.563	3.477	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1OC	6462058	DLYXRDQCDAKANG-OAQYLSRUSA-N	541.630	3.240	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6820991	JMGFJUIFBIYPDC-JOCHJYFZSA-N	506.607	3.224	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	6820996	LHMBGTWWFMPMNL-JOCHJYFZSA-N	524.597	3.363	0	40	KGAB	
C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2ccccc2c1	15722036	WQGSYWCDRRKYGG-CYFREDJKSA-N	502.571	3.200	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)C(=S)NCCCN1CCOCC1)OCCO3	19940550	BDVCCPAOSNANJT-UHFFFAOYSA-N	526.634	3.037	0	40	KGAB	
CC[C@H](C(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC)N(c1ccc(Cl)cc1)S(C)(=O)=O	20493706	NPBSKFJOELYNKE-LJQANCHMSA-N	518.057	3.219	0	40	KGAB	
Cc1cccc(N2CCN(CCNC(=O)CCc3nnc4n(CC(C)C)c(=O)c5ccccc5n34)CC2)c1C	63494748	CFSVFIOIEZBRQM-UHFFFAOYSA-N	529.689	3.188	0	40	KGAB	
CCCCC[C@@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)O	70691905	VPADLMYMFQCRDN-FTJBHMTQSA-N	557.713	3.273	0	40	KGAB	biogenic
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2	70700799	HIHNMCOMSIMZIS-PGJMPONKSA-N	533.625	3.465	0	40	KGAB	biogenic
CCCSc1nc(=O)c([C@H](c2ccc(OC)c(O)c2)c2c(O)nc(SCCC)n(C)c2=O)c(O)n1C	101082054	VMKMMZIHASFJAY-MRXNPFEDSA-N	534.660	3.184	0	40	KGAB	
O=C(CCCn1c(SCC(=O)NCc2ccccc2)nc2cc3c(cc2c1=O)OCO3)NCc1ccc2c(c1)OCO2	102755612	QAADSZIKTNGFQD-UHFFFAOYSA-N	588.642	3.359	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222530146	ZSZSSNFKSQJPDO-FQEVSTJZSA-N	510.056	3.447	0	40	KGAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)N2c3ccc(Br)cc3C[C@@H]2C)c(Cl)c1	222834353	BPHGICGMWLONAS-ZDUSSCGKSA-N	517.829	3.384	0	40	KGAB	
COc1ccc(C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)N1CCCC1	222905220	PSHTZKNNNWAHPT-AREMUKBSSA-N	549.649	3.246	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223051261	GTOMQRIBDKSRIG-KRWDZBQOSA-N	540.480	3.167	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224597635	UMQOKWSAEMQELU-HSZRJFAPSA-N	527.643	3.096	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC1CCCCC1	224692528	QZQYLIDOPKGQOL-QFIPXVFZSA-N	514.692	3.474	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225033376	PVBPLXBNBKMEPP-VQTJNVASSA-N	501.649	3.296	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225503528	BGXQDKOIWSVYTR-GBXCKJPGSA-N	503.665	3.492	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)c2ccccc2O1	226058978	XPEAWVPZCWNPDV-XMMPIXPASA-N	540.594	3.175	0	40	KGAB	
CC(C)Cc1cc(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCOCC3)C2)n(C)n1	257264103	LSYOPXMOUWEDGI-CYFREDJKSA-N	503.043	3.431	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260923817	UNJLIRBQBPIDBA-QGZVFWFLSA-N	528.046	3.443	0	40	KGAB	
COC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(OC)cc3)C(C)C)n2C)c1	408597003	XUUODDGRGALAJS-NRFANRHFSA-N	511.604	3.468	0	40	KGAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1	408626300	WDTRBLMVGORJEA-LJQANCHMSA-N	555.653	3.478	0	40	KGAB	
Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)cc1	408653603	IVOXJWDAUIMALM-AWEZNQCLSA-N	508.756	3.086	0	40	KGAB	
NC(=O)C[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21	408659707	PCORTCHSNQGRIQ-RGMHLAMDSA-N	577.420	3.250	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408834510	VEGPYRJCXGHAFT-AGIMELGASA-N	557.024	3.232	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032067	IQZBDBIUQZOPTH-AOLPSBPOSA-N	571.051	3.402	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	409110100	RHJBEWNNLZMHFN-FEYWKWKCSA-N	612.502	3.315	0	40	KGAB	
O=C(COc1cccc(Cl)c1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578427	WIIGVZHTYLQOSV-IZZNHLLZSA-N	560.091	3.064	0	40	KGAB	
O=C(c1ccc(Cl)cc1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643580716	OJEOFIOEJDYSSX-LOSJGSFVSA-N	530.065	3.299	0	40	KGAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccccc1Cl	2305858	OQILUKQKKNCNIB-PZHBDVNGSA-N	529.014	3.095	0	40	KGAB	
NC1=NC(=O)N([C@@H]2O[C@@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)CN1	5371585	KEFBCGBVKKKNGP-YIPNQBBMSA-N	516.598	3.396	0	40	KGAB	
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@H]1[C@H](C)O[C@@H](Nc2ncnc3[nH]cnc23)[C@@H](O)[C@H]1O	5439683	VCEWFFSOGKSWLL-IKRYOYOYSA-N	575.755	3.170	0	40	KGAB	
CC(C)[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21	8694423	JEXQVZUZKHYXQZ-MUUNZHRXSA-N	527.629	3.355	0	40	KGAB	
CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	8876492	PZFUOFXCIAKGCY-BTKWVRSESA-N	523.655	3.378	0	40	KGAB	biogenic
CCC(C)(C)NC(=O)[C@@H](c1cccc(OC)c1OC)N(CCOC)C(=O)CCC(=O)Nc1cc(C)on1	12491336	QHLVWQSPRCDGAN-HSZRJFAPSA-N	518.611	3.240	0	40	KGAB	
Cc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2cc1C	19940769	XJQLVNSXZZOSNK-DEOSSOPVSA-N	501.591	3.387	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O	59924535	WWSHDHUDFASDRD-UHFFFAOYSA-N	545.614	3.433	0	40	KGAB	
O=c1cc(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)nc2sc(-c3cccc(F)c3)nn12	102350289	MYEHDEBQTDSSEN-UHFFFAOYSA-N	539.658	3.342	0	40	KGAB	
CN1CCN(C(=O)C2=C(NCc3ccccc3)S[C@@H](C(=O)Nc3ccccc3Br)C2=N)CC1	102930517	KDYGSSFQFSSUBP-OAQYLSRUSA-N	528.476	3.298	0	40	KGAB	
COc1ccc(CCNC(=O)[C@H](c2ccccc2)N(Cc2ccc(OC)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	223538400	YMWRSLZCXCXCSU-NDEPHWFRSA-N	553.681	3.024	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224107486	XTZASHHXUUHKHR-KRWDZBQOSA-N	582.517	3.318	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccc(OCc2ccccc2)cc1	224555798	XJMAGPHVNKOVCF-UHFFFAOYSA-N	523.655	3.180	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1	225034916	UPRXZBHYUFWETQ-HXUWFJFHSA-N	511.644	3.412	0	40	KGAB	
CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2cccc(Br)c2)no1	225159451	ZZXJNYGASPWQBL-SFHVURJKSA-N	523.409	3.369	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225315623	ZUDANKJXTHZPDD-VWLOTQADSA-N	573.712	3.489	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	261004994	FWFQMVRHUKNMIW-RTBURBONSA-N	507.628	3.322	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)ccc1OCc1ccc(I)cc1	408548616	JUAGJLHZVNFTPH-LICLKQGHSA-N	536.322	3.335	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(I)cc1	408614780	HWJGKSMCKIXMOR-UHFFFAOYSA-N	564.405	3.021	0	40	KGAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3c(O)ccc4ccccc34)c2=O)=N[C@@H]1c1ccc(O)c(OC)c1	408732000	NXLVTRQSJIVNAE-CBYYHRJHSA-N	516.575	3.480	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(C)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037171	XVRIMMDOQLIECK-CJIXEESDSA-N	580.659	3.066	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409115123	KGDHMSCUFDMLJB-LYRGBEMXSA-N	663.534	3.440	0	40	KGAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C(C)=O)c3)cc2)cc1OC	409207633	ZCWRIWUETAEQJW-UHFFFAOYSA-N	512.584	3.445	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)c(C)c3)C2)ccc1OCCCn1ccnc1	585282051	WXFJGAFCNKLMHV-PMERELPUSA-N	536.673	3.452	0	40	KGAB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	1466852	ICZZZCKRLNPKMF-ZHHPLPSFSA-N	531.659	3.423	0	40	KGAB	
COC1(OC)C[C@@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@@H](S(=O)(=O)c1ccccc1)[C@H]2S(=O)(=O)c1ccccc1	5886248	MAUOGJCYMNQDCN-CQJMVLFOSA-N	555.674	3.091	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2cccnc2)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1N	6446217	QFWIYUYJLRVDOB-JOCHJYFZSA-N	518.574	3.058	0	40	KGAB	
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@](NC(=O)c2ccc(C(C)(C)C)cc2)(C(F)(F)F)C(=O)N3)cc1	12462105	JXBSAMWHCOAEIF-XMMPIXPASA-N	500.477	3.271	0	40	KGAB	
Cc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC2)cc1	12860494	KIBOHUOIMRICOL-REWPJTCUSA-N	516.683	3.294	0	40	KGAB	biogenic
C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)C(=O)N1CCc2ccccc21	13096030	JKBFMKXDZMMBGZ-AWEZNQCLSA-N	513.399	3.149	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1	19856883	HHJAWIPDAHTZRU-UHFFFAOYSA-N	507.556	3.141	0	40	KGAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2cccc(OC)c2)CC1	20080907	YOCMCTWLSFTUQJ-VWLOTQADSA-N	531.617	3.309	0	40	KGAB	
COc1cccc(CN2CCN([C@@H](c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)c1	22869777	GJVBGNDACSPKTA-CUBQBAPOSA-N	543.672	3.226	0	40	KGAB	
COc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)ccc1O	38145803	PBFVSIMQDGEZIA-BTYSJIOQSA-N	557.607	3.418	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCN(c3cc(Cl)ccc3Cl)S(C)(=O)=O)CC2)cc1	100084955	LKLAJXCMOKGRSL-UHFFFAOYSA-N	548.514	3.381	0	40	KGAB	
COc1cccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(-n3cnnn3)c(OC)c2)c1	100353770	JUDYGXKKIFLRBY-MHZLTWQESA-N	569.626	3.113	0	40	KGAB	
COc1ccc([C@H]2c3sc(=S)n(C)c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	100879473	NKYWZBNCPIMXEQ-RYCULTNHSA-N	502.639	3.383	0	40	KGAB	
CCCCn1c(CCC(=O)OCC(=O)Nc2c(F)cccc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	103061030	BEJAMGYLKOJWBM-UHFFFAOYSA-N	564.611	3.250	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)c(C)cc1Br	139097344	QNKVVQNMLPLQAJ-CQSZACIVSA-N	522.783	3.395	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	150497214	VKLXSRKMPUZBJI-RTXJXEIKSA-N	716.291	3.442	0	40	KGAB	
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2O1	222639796	NOSHCZMLMBBIRQ-MHZLTWQESA-N	549.649	3.003	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1	222884369	WQUYHIBOBYUARW-JOCHJYFZSA-N	523.655	3.405	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223439534	HFQOQSPCVHDOOT-IZEXYCQBSA-N	625.719	3.291	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223795393	NVRZQVNORUHVKB-IBGZPJMESA-N	573.618	3.485	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O	224186295	MVKAQWMIOFFXNQ-NRFANRHFSA-N	503.665	3.349	0	40	KGAB	
CSc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C(=O)N1CCCC1	224395516	DDNPOBRUVSDQEI-UHFFFAOYSA-N	567.755	3.176	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225658578	ZYRIYEWPZZZVMU-SFHVURJKSA-N	554.507	3.474	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1Cl	226067503	ZJXHTTGOMGQIKG-UHFFFAOYSA-N	524.068	3.443	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	408858034	IJUQSUQNPBAZOG-PRWBYUBPSA-N	576.469	3.237	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c(Br)cc1OCC(=O)O	409379899	BESQYUVIMYWMCH-MFOYZWKCSA-N	527.393	3.360	0	40	KGAB	
CC(C)N1CCCN(S(C)(=O)=O)c2cc(Cl)ccc2CN(C(=O)Cn2cc(Cl)cn2)CC1	643556370	LHQWDSPQAZVGTN-UHFFFAOYSA-N	502.468	3.099	0	40	KGAB	
COCCNC(=O)c1ccc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1	3013435	BUBNOLNLTLVJRH-KNQAVFIVSA-N	576.650	3.126	0	40	KGAB	
COc1cc([C@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	6074382	LONHHMAXCGJZHN-UQBPGWFLSA-N	539.633	3.121	0	40	KGAB	
COc1cc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)ccc1O	6134416	YWRUKKYVAWSYEX-NRFANRHFSA-N	511.604	3.089	0	40	KGAB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc3ncccc3c2)c1	6442251	BWPOBWIMDOHYGN-HYBUGGRVSA-N	544.637	3.364	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)cc1	6973573	LSFTWDNMHWQVPJ-NEKDWFFYSA-N	606.705	3.493	0	40	KGAB	
COc1ccc(N2C(=O)[C@H](CC(=O)Nc3cccc(OC)c3)N(NC(=O)c3ccccc3)C2=S)cc1	8869677	JYIPJKMTUYDUKQ-QFIPXVFZSA-N	504.568	3.380	0	40	KGAB	
CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2nc(C)cc(N3CCCCC3)n2)CC1	17315598	HBPQPGQJHXZQDP-UHFFFAOYSA-N	524.485	3.447	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)C2CCCCC2)cc1	20030636	XWFXBSKQJUHCFG-UHFFFAOYSA-N	533.716	3.419	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccccc2)c1	20061294	MHCKLQLFPOWOAY-UHFFFAOYSA-N	513.591	3.387	0	40	KGAB	
Cc1cccc(C)c1OCCOC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	22608918	DWKGWPCZMKCLIP-VWLOTQADSA-N	531.653	3.127	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1	22832601	ZDQCOEMNBBSIET-UHFFFAOYSA-N	508.449	3.429	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccc(OC)cc4)CC3)cc2c1	22866452	OWHAYWVVWLONQH-NAKRPHOHSA-N	543.672	3.172	0	40	KGAB	
COc1ccccc1N(C[C@@H](O)CN(c1ccc(Cl)cc1)S(C)(=O)=O)S(=O)(=O)c1ccccc1	26920510	VIGBUSIQTCKWHW-FQEVSTJZSA-N	525.048	3.371	0	40	KGAB	
Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2	70700377	JSNHQROVSNMCLC-ZUWWUPDZSA-N	545.979	3.246	0	40	KGAB	biogenic
COc1cc2oc(=O)c(CC(=O)N[C@@H](CSCc3ccccc3)C(=O)NCCCC(=O)O)c(C)c2cc1OC	70705661	ITEBTKNFUQBRHD-NRFANRHFSA-N	556.637	3.060	0	40	KGAB	biogenic
COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	100627010	AXXUIHPTPCMHLG-YWEHKCAJSA-N	595.649	3.044	0	40	KGAB	
O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1	102873248	COYINLXYUQMECX-UHFFFAOYSA-N	551.996	3.045	0	40	KGAB	
COCCO[C@@H]1[C@H](O)[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cc(C)c(=O)[nH]c1=O	137780470	WIPCVBQXKBWNRC-WQVJPNSGSA-N	618.683	3.161	0	40	KGAB	
CCOc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC	214681945	MMHNKGFDOCLJRC-HZHRSRAPSA-N	555.609	3.007	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224202257	JDQCTGQDWUGQEW-OAQYLSRUSA-N	571.481	3.309	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225479470	NJPHADIXKGJPKL-AWEZNQCLSA-N	516.845	3.032	0	40	KGAB	
S=C(NCCN1CCOCC1)Nc1nc(N2Cc3ccccc3C2)cc(N2Cc3ccccc3C2)n1	225904938	FEUWSOPIWFMZSZ-UHFFFAOYSA-N	501.660	3.136	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCO2	260756037	DWMRQFSGOCDSEP-QGZVFWFLSA-N	521.611	3.043	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	260994758	QQWQPALHUYYHTB-UGKGYDQZSA-N	519.664	3.192	0	40	KGAB	
Cc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2C)CC1=O	408651797	DZUJFALYXUPCRQ-AWEZNQCLSA-N	522.783	3.395	0	40	KGAB	
CCOC(=O)Cn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408923181	OZLIXDDDQOVMTO-KLKBWYFJSA-N	559.644	3.325	0	40	KGAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(OC)c(OCC(=O)OC)cc3Br)c2=O)=N1	409048799	XGOXDCHQXVEBNP-NYIUWGNGSA-N	601.475	3.121	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3OCC(=O)Nc3ccccc3F)C2=O)o1	409400164	PTEXINWVMPNKGS-XDHOZWIPSA-N	523.473	3.324	0	40	KGAB	
Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	409411535	IPFYDUDGQLYICJ-UHFFFAOYSA-N	515.613	3.069	0	40	KGAB	
CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2ccc(F)cc2)NC(=O)c2ccccc2OC[C@@H](CC(C)C)NC1=O	643564588	UUPLIQVDRVNTMK-IVUQSKAUSA-N	568.690	3.127	0	40	KGAB	
C[C@@H]1NC(=O)C2(CCCC2)NC(=O)CC[C@@H](C(=O)NCc2cccc(OCCN(C)C)c2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N(C)C1=O	643578020	LJQSZDBYZOTZMA-BMHWHTMQSA-N	754.929	3.218	0	40	KGAB	
O=C(CCC(F)(F)F)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578379	USOUWRMTOJKYPC-FCHUYYIVSA-N	514.585	3.279	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCCOc2ccccc2)NC(=O)c2ccccc2OCCCCCCN(C)C1=O	1615162064	ZFXIMTPNDQCWME-SVBPBHIXSA-N	580.726	3.312	0	40	KGAB	
Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(Br)cc4)C3=O)ccc21	1008634	WXNNMSRUXKRKQK-LICLKQGHSA-N	501.362	3.315	0	40	KGAB	
NC(=S)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	5664031	CKTMVNDDGTXBJC-BXXSPATCSA-N	505.548	3.348	0	40	KGAB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCC(C)C)c1cccs1	6134647	XNXIHSVJBRFCSP-IBGZPJMESA-N	501.634	3.445	0	40	KGAB	
COc1ccc2nc(N3CCN(C(=O)[C@@H]4CCCN4S(=O)(=O)c4ccc(C)cc4)CC3)sc2c1	8894019	DVCMQLQKFZCXJV-NRFANRHFSA-N	500.646	3.115	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(c3ccc(F)c(Cl)c3)[C@H](C)C(=O)NC(C)(C)C)n2)cc1OC	12476565	UPIKGBPFHYBIDO-CQSZACIVSA-N	518.977	3.486	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccc(OC)cc3)N3CCOCC3)c2)cc1	12536234	UULOKGJUQFJROM-SANMLTNESA-N	525.627	3.308	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nnnn2-c2cc(C)ccc2OC)c1	12541215	INIZPMLQBLCVBI-UHFFFAOYSA-N	504.638	3.049	0	40	KGAB	
O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12)c1ccc(Br)cc1	13571704	UNOOOKSQFZFKDO-JOCHJYFZSA-N	522.447	3.177	0	40	KGAB	biogenic
COC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1	13673404	WYLQCZPMGRRREY-UHFFFAOYSA-N	500.504	3.218	0	40	KGAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)CC1	16043487	BBQIHKJAHNNUND-UHFFFAOYSA-N	516.616	3.353	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4F)CC3)cc2c1	19940324	ZTRWHLFRIPKEEZ-QFQXNSOFSA-N	517.609	3.361	0	40	KGAB	
Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)CC2)cc1	60028698	NIUCBHGLMINBFN-UHFFFAOYSA-N	543.671	3.075	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1	97980332	DMXOGMXPBAPBOA-HKWRFOASSA-N	535.594	3.218	0	40	KGAB	
O=C(CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1	100380782	JPFOXTLDVSGFCM-JOCHJYFZSA-N	535.688	3.060	0	40	KGAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Br)ccc3n2CCOC)cc1	100872600	HOYHAOKONWPIRF-BZZOAKBMSA-N	586.530	3.136	0	40	KGAB	
CCOC(=O)c1ccccc1NC(=O)COC(=O)[C@H](CCSC)NS(=O)(=O)c1ccc(Cl)cc1	103084366	QPTMVASMOYZMRH-IBGZPJMESA-N	529.036	3.099	0	40	KGAB	
O=C1N2CN(c3ccc(I)cc3)CN3C(=O)N4CN(c5ccc(I)cc5)CN1C4C23	150520125	RVFUIVGMEXCVKU-UHFFFAOYSA-N	628.212	3.193	0	40	KGAB	
COCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223226008	AEHIHUALFULNMC-GDLZYMKVSA-N	581.735	3.250	0	40	KGAB	
COc1ccc(CCNC(=O)[C@@H](c2ccccc2)N(Cc2ccc(F)cc2)C(=O)CN(C)S(C)(=O)=O)cc1OC	223469228	LRZFAWIGHCHCIC-MUUNZHRXSA-N	571.671	3.163	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223860848	POPBXRQXOZVPOR-INIZCTEOSA-N	515.463	3.160	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224992868	CUVONPOZDGTXIO-QGZVFWFLSA-N	587.480	3.009	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225239695	KTCSRNQXOQUNKN-FQEVSTJZSA-N	510.056	3.448	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)cc1S(=O)(=O)N1CCCCC1	225728206	QWQFBUACOUAZHA-UHFFFAOYSA-N	513.663	3.351	0	40	KGAB	
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(Cl)c1Cl	245241936	UFSPHZBOERBDDI-NZDLWPPXSA-N	511.408	3.301	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	260776136	JFBVPJDFDWOXPU-QGZVFWFLSA-N	540.082	3.455	0	40	KGAB	
CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)NC)S(C)(=O)=O	260855941	GRTHKULKDRQXSM-JOCHJYFZSA-N	519.664	3.194	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260915104	ROJFWZIZYWLHSS-GOSISDBHSA-N	510.056	3.304	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409110307	BLACIYFHWXZHKM-HOGKFDNTSA-N	521.042	3.104	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	409115919	JSJGRUINKYDARZ-VFJWVMJUSA-N	554.024	3.181	0	40	KGAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OC)c(I)c2)C1=O	409222793	XLGSOZKWBZYJFB-GZTJUZNOSA-N	505.312	3.394	0	40	KGAB	
COc1ccc(OC)c(NC(=O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)c1	409370497	RUQFKNFQXUCWPR-NSOVKSMOSA-N	669.592	3.046	0	40	KGAB	
O=C1NC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1ccncc1F)CC2	1548890267	NZHFWMCQULWKKZ-GJZUVCINSA-N	616.662	3.223	0	40	KGAB	
Cc1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(=O)n(-c2ccccc2)n1C	3246856	QGWREVNDNUIFKX-UHFFFAOYSA-N	560.632	3.027	0	40	KGAB	
COCCNC(=O)[C@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)ccc1C	6195566	RUIBJMBDTOJRBE-QHCPKHFHSA-N	532.626	3.140	0	40	KGAB	
CS(=O)(=O)N1C[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)Oc2ccc(Cl)cc21	20488817	UBSBPJSMFFKGNV-IBGZPJMESA-N	503.930	3.235	0	40	KGAB	
CSCC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NC[C@H]1CCCO1	38140292	VFAWLHPUAWSITG-GFUVIIAASA-N	532.666	3.171	0	40	KGAB	biogenic
COc1ccc(CCN(Cc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)Cc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)cc1	96021723	OKTPDACNLGGNMC-UHFFFAOYSA-N	587.633	3.448	0	40	KGAB	
CC[C@H](c1nnnn1Cc1ccc(OC)cc1)N(CCN1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O	100372456	WITMCJJTRWUCFN-HHHXNRCGSA-N	545.688	3.474	0	40	KGAB	
CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)CSCC(=O)Nc2cc(C)on2)nc1C	103117603	IXNKXOFNGCWVQR-UHFFFAOYSA-N	546.627	3.373	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	150560581	MCHMWCRHZYMCHR-HSELDNCXSA-N	634.448	3.149	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(I)c1OC	205804317	BMXPOHOCWAQDLU-XNTDXEJSSA-N	516.357	3.357	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	222377318	LKBCCBGGMPMWME-HXUWFJFHSA-N	555.628	3.264	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	222475125	GCQWCOBWNGMDLO-GBXCKJPGSA-N	561.701	3.345	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222505334	XNQPXRNTXGZKRV-CQSZACIVSA-N	516.845	3.032	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1	222717806	DNBAHEAGMVRJEU-NRFANRHFSA-N	551.665	3.380	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222817247	ASMYVHOAHIHNCV-QHCPKHFHSA-N	503.665	3.410	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	223775758	QWDBYGIYGRNCNC-FQEVSTJZSA-N	513.660	3.440	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	223779543	FZIBJXCUUGKZDV-NRFANRHFSA-N	543.686	3.398	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224096774	WWMVXVZQNQSJOU-HXUWFJFHSA-N	517.648	3.151	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224167099	DVWIGOLDJNXYBV-QHCPKHFHSA-N	502.681	3.168	0	40	KGAB	
COc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O	224762400	MNGHBPOOUAHQOQ-UHFFFAOYSA-N	555.628	3.487	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225187783	BBJSUMRQJFKUNI-QFIPXVFZSA-N	506.644	3.081	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225481025	LEPXVMPQEZLORZ-OAHLLOKOSA-N	530.872	3.340	0	40	KGAB	
C[C@@H]1C[C@@]2(O[C@H](O)[C@]3(C)O[C@@H]23)O[C@@H]2C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]12	253977363	GQLUAQZLAZUHEL-GXTGDIPHSA-N	616.792	3.407	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260938755	IJTJVICPCIBLAO-CYFREDJKSA-N	536.670	3.169	0	40	KGAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(F)cc3)c(OC)c2)C1=O	408547988	BJZPCFROIOJVKG-LZYBPNLTSA-N	540.285	3.084	0	40	KGAB	
Cc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)CC1=O	408653059	HMVPBZIKDNWJHI-INIZCTEOSA-N	502.365	3.050	0	40	KGAB	
CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n21	409013666	LGMUSJDMZAIDAK-OWXSRONMSA-N	552.649	3.149	0	40	KGAB	
CCN1C(=O)/C(=C/c2cc(I)cc(I)c2O)N(C)C1=S	409036836	BSOHPQSARLDXMF-YHYXMXQVSA-N	514.126	3.021	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409096400	DEABDOBWMIBTHU-XXMKCSCWSA-N	505.640	3.429	0	40	KGAB	
Cc1cc(I)ccc1NC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C	409151703	CWYMJKRVENOJIB-UHFFFAOYSA-N	535.411	3.318	0	40	KGAB	
Cc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1	409170846	XXIKEOYQCBNWBM-HXUWFJFHSA-N	501.539	3.411	0	40	KGAB	
CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCOC)S(=O)(=O)c2ccc(F)cc2)cc1	409408201	JHMAZUNUKAOANN-UHFFFAOYSA-N	529.590	3.435	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCCOc2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2OCCN(C)C1=O	643578667	FBXUOLIETZLOFU-VMPREFPWSA-N	600.716	3.419	0	40	KGAB	
Cc1ccc(C(C)C)cc1OCCNC(=O)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N(C)CCOc2ccccc2C(=O)N1	643578732	GZFODEODWIIWET-URLMMPGGSA-N	614.743	3.380	0	40	KGAB	
O=C(CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccc(Br)cc1	2037879824	RVZGRQDXMZMJLX-HHHXNRCGSA-N	555.473	3.355	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC3CCCCC3)c3ccc(C)o3)n2)o1	888402	IVGUHSBFUFZPOT-GBXCKJPGSA-N	510.595	3.341	0	40	KGAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(OC)cc2)cc1	6134551	SARLCEVLHDUHKP-QHCPKHFHSA-N	539.658	3.387	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3ccco3)C[C@@H]3CCCO3)cc2c1	6196966	ZJPUVGJBHWKAGC-JCYRPKCISA-N	534.617	3.456	0	40	KGAB	
COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1	6282541	WRGXFKJOLGICIB-UHFFFAOYSA-N	536.562	3.428	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cccc(OC)c1	6821082	UVPBDKIOLLNXJO-JOCHJYFZSA-N	522.606	3.237	0	40	KGAB	
CCS(=O)(=O)c1ccc(-c2cccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c2)nn1	9626941	SMPATKYQLUSYBD-UHFFFAOYSA-N	514.629	3.364	0	40	KGAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccc(F)cc2)CC1	20081059	JGDGHQDYYKZZSA-XMMPIXPASA-N	519.581	3.439	0	40	KGAB	
CS(=O)(=O)N1CCC[C@@H](c2nnc(SCc3cc(=O)n4ccsc4n3)n2CCc2ccccc2)C1	97945538	ZKLKNKJKRNDKCK-GOSISDBHSA-N	530.701	3.022	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	97966443	YTDZTQLEEFOMSH-KEQCBNTKSA-N	564.616	3.048	0	40	KGAB	
O=C(NC(=S)Nc1ccc(I)cn1)c1ccc(I)cc1	100314178	JBXJCXPMXSMINL-UHFFFAOYSA-N	509.110	3.418	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	222508079	RDWRJSYFYMEYRW-RUZDIDTESA-N	511.619	3.286	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	222832558	JFTSODXSMFCJDX-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	222899707	RYZTUTYMDKOVEV-QFIPXVFZSA-N	523.655	3.237	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224460727	DQAUNKKCLIGLMM-IBGZPJMESA-N	544.457	3.432	0	40	KGAB	
Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	226055647	CKPDQFHTMRLJLI-UHFFFAOYSA-N	557.694	3.318	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1	260913085	YJVCPCVTUVXOTP-HHHXNRCGSA-N	595.718	3.397	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1	408547895	AOIDGUMABGJTDX-RQZCQDPDSA-N	533.331	3.191	0	40	KGAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1ccc(Br)cc1	408660065	UNCHQVXUPQIUAE-NSHDSACASA-N	529.174	3.431	0	40	KGAB	
Cc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2ccc(I)cc2)n1C	409055828	FKCNXOCGLRESLJ-UHFFFAOYSA-N	521.384	3.389	0	40	KGAB	
COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OC	409273036	PFDVQOQRKRYNGR-GIJQJNRQSA-N	541.420	3.304	0	40	KGAB	
COc1cc([C@@H](CC(=O)NCCCCCc2nnc3ccccn23)c2oc(C)cc(=O)c2O)ccc1O	524732001	SJJSHGQUIGTHKY-LJQANCHMSA-N	506.559	3.462	0	40	KGAB	biogenic
O=C(COC(=O)CNS(=O)(=O)c1c(F)cc(F)cc1Br)NC(c1ccccc1)c1ccccc1	3381982	WVGDPQRPVYGEQQ-UHFFFAOYSA-N	553.381	3.455	0	40	KGAB	
COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2S[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1	8417115	KQCLFDVDJZCTSY-TVPGYEKNSA-N	646.696	3.317	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1	8439158	QJRRVOAVHRKXDU-OEAKJJBVSA-N	539.610	3.225	0	40	KGAB	
O=C(CNC(=O)c1sc2ccccc2c1Cl)OCc1cccc(S(=O)(=O)N2CCOCC2)c1	12569399	KMPOMPFZMWTNSO-UHFFFAOYSA-N	509.005	3.049	0	40	KGAB	
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(C)C)C(=O)O	15959234	YRUZFCZMMJUAFN-KELBGUDLSA-N	516.598	3.004	0	40	KGAB	biogenic
C[C@H](NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	22367968	HWLNBNSJQQNVQA-IBGZPJMESA-N	516.641	3.313	0	40	KGAB	
CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccccc3OC)[nH]c2=O)cc1	46016389	NLAOYDSMBONGDV-UHFFFAOYSA-N	501.630	3.362	0	40	KGAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	57594592	YBGRUKKDFURTAF-XMMPIXPASA-N	520.565	3.075	0	40	KGAB	
CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5nn([C@H]6CCCCO6)cc45)nc(N4CCOCC4)c3s2)CC1	59282207	XZOSZTJIMDXGFT-RUZDIDTESA-N	597.767	3.321	0	40	KGAB	
O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccc2c(c1)-c1cc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)ccc1S2(=O)=O	100305978	ZXZMDZUPBBPIKJ-KSWONHQTSA-N	538.581	3.123	0	40	KGAB	
CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCCCOC)cc3)c(=O)c3ccccc32)cc1	101331624	RYABIUFNQRVUID-UHFFFAOYSA-N	544.608	3.015	0	40	KGAB	
CO[C@@H]1O[C@H]2COc3ccccc3O[C@@H]2[C@H]2[C@H]1N2C(c1ccccc1)N1[C@H]2[C@H](OC)O[C@H]3COc4ccccc4O[C@@H]3[C@@H]21	104169414	UNCAHPNWUZGUJZ-DONXWLHWSA-N	586.641	3.213	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	210676212	ZVSQEFZBBSCNNV-KFQDKBEMSA-N	584.606	3.128	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C)S(C)(=O)=O	222507845	MFVSCFALAPZHLO-VWLOTQADSA-N	511.619	3.286	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223231301	TUYGMGKESOXAFS-QGZVFWFLSA-N	506.024	3.208	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCCOc2ccccc2OC)S(=O)(=O)c2ccccc2)c1	223493329	HLQWLNAHHHETGH-UHFFFAOYSA-N	500.573	3.103	0	40	KGAB	
COc1cccc(OCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223717470	DZNZGFQNVHDMTP-UHFFFAOYSA-N	514.600	3.411	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	224110998	XPWQKSGHWGDWAL-IBGZPJMESA-N	510.454	3.159	0	40	KGAB	
CCOc1ccccc1N(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(=O)(=O)c1ccccc1	224709333	FHYNJBOFJKALOJ-UHFFFAOYSA-N	523.655	3.429	0	40	KGAB	
CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(OC)cc4OC)N[C@](CCSC)(C(=O)OC)[C@@H]3C2=O)cc1	229995923	FHLHEYADKGFOLS-FAWUNYRSSA-N	528.627	3.218	0	40	KGAB	
O=C(NCCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2O1	260749274	UNMZTQWPKXLMIB-WXVAWEFUSA-N	551.640	3.380	0	40	KGAB	
O=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccccc2)c1	575426285	QKHKICGHHGHLAW-GOTSBHOMSA-N	549.070	3.185	0	40	KGAB	
COc1cc([C@@H](CC(=O)NCCCCCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2oc(C)cc(=O)c2O)ccc1O	604405391	RVBAZJFNESSUCE-YFNKSVMNSA-N	605.688	3.374	0	40	KGAB	biogenic
CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1	918621	KDDWJHNPSSLRDD-FQEVSTJZSA-N	500.573	3.068	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	1253243	ROXCXJZRDUMQFW-VVNKCDPRSA-N	517.607	3.307	0	40	KGAB	
O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(C[C@H](O)COc2cccc(Br)c2)CC1	2639636	IVNFLQGQWCAKOA-KRWDZBQOSA-N	523.371	3.214	0	40	KGAB	
O=S(=O)(c1ccccc1F)N1CCC[C@H](c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)C1	6161840	MPKSMCXKWQACHF-HNNXBMFYSA-N	502.959	3.336	0	40	KGAB	
CCc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3ccccc32)cc1	8593597	SJSBFWPSDGXFQQ-UHFFFAOYSA-N	542.592	3.190	0	40	KGAB	
COc1ccccc1CNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Br)cc2F)c1=O	8593790	FGNCDTQOLFAOMJ-UHFFFAOYSA-N	583.414	3.419	0	40	KGAB	
S=C(NC1CCCCC1)N1CCOCCOCCN(C(=S)NC2CCCCC2)CCOCC1	9144785	ZMNXMOKINXYKQK-UHFFFAOYSA-N	500.775	3.068	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O[C@@H](C(=O)c2ccc(Cl)cc2)c2ccccc2)cc1	10042665	PCGZEHVIDPCZQS-RUZDIDTESA-N	514.987	3.210	0	40	KGAB	
COc1ccccc1NC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)Nc2ccccc2OC)[C@@H]1c1cnn(C)c1C	36011677	SVTVASNUNNYOPG-MEWSVHOLSA-N	520.586	3.063	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccc3c(c2)OCO3)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1N	100284652	NCTNRMZENJEEBH-DEOSSOPVSA-N	561.595	3.392	0	40	KGAB	
Cc1ccc(NC(=O)COC(=O)C[C@@H](NC(N)=O)c2cccc(Oc3ccccc3)c2)cc1S(=O)(=O)N(C)C	103035507	ZVTPSMSZYIRZOL-HSZRJFAPSA-N	554.625	3.319	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222443685	AOBZORGOAPOHRV-HSZRJFAPSA-N	506.644	3.079	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCc2ccccn2)cc1	222717357	YBQMENVGCSPEJK-NRFANRHFSA-N	508.644	3.046	0	40	KGAB	
COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccc(OC)cc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1	222937606	DDAIGHQIXYYXOL-HSZRJFAPSA-N	567.708	3.242	0	40	KGAB	
COc1ccc(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1OC	223035645	ZRCYBUXIWXDIPY-MUUNZHRXSA-N	545.680	3.335	0	40	KGAB	
COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223369620	RUGZPQBQELOUCF-GDLZYMKVSA-N	616.136	3.272	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2cc(C)cc(C)c2)cc1OC	224291976	FFNFQCHUQMZKOJ-UHFFFAOYSA-N	631.773	3.496	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224460680	DQAUNKKCLIGLMM-LJQANCHMSA-N	544.457	3.432	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224464443	TYGKPQNRDLUKBO-FQEVSTJZSA-N	519.664	3.049	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	224692956	UNGFSDFBRIGBJO-JOCHJYFZSA-N	502.681	3.168	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	225020158	BNHWWBOGJGJHOI-KRWDZBQOSA-N	529.581	3.424	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225179891	IQMBLQUAYFODQU-LJQANCHMSA-N	507.628	3.324	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	225415991	WFNPHVVKEPKCSE-SFHVURJKSA-N	501.555	3.323	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c(OC)c1	260782205	KRBPYUKKFNMDFZ-HXUWFJFHSA-N	531.675	3.254	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)ccc1Br	408660625	UVRBJLVXLHJXBS-CQSZACIVSA-N	553.207	3.195	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1OC	408738376	KKUJOSUWCAEGPU-MZANGIHLSA-N	580.659	3.148	0	40	KGAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccccc1OC(C)C	409019223	WBSXVPNBCRZWQZ-GVMLUORFSA-N	552.649	3.229	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(SC)cc1	409155356	ILZLLSCAXBCSOI-RGDUZTMSSA-N	616.765	3.334	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	1326095	CPONVGUUBHWXSA-JOCHJYFZSA-N	518.574	3.002	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2162581	WRVKQMKLHZFGRH-FSFYKJEYSA-N	568.607	3.436	0	40	KGAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccncc3)NC(=O)c3ccccc3)cc2)nc(OC)n1	6088732	IDWOUHPRFXXNBW-JWGURIENSA-N	560.592	3.099	0	40	KGAB	
CC1(C)CC(=O)c2sc(NC(=O)CSc3nnc(-c4ccc(NS(C)(=O)=O)cc4)o3)nc2C1	13512841	ICXZFHATVNLCKC-UHFFFAOYSA-N	507.619	3.451	0	40	KGAB	
CCN(C(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)[C@@H]1CCS(=O)(=O)C1	16044060	WWXRSZRFOSQPGD-LJQANCHMSA-N	502.637	3.455	0	40	KGAB	
O=C(NCCN1CCOCC1)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F	19832146	MEJDOGDZULECGQ-AAEUAGOBSA-N	508.364	3.429	0	40	KGAB	
COc1ccc(C(C)C)cc1S(=O)(=O)NCCN1CCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)CC1	97987832	UMAOMLGRZQIRMD-UHFFFAOYSA-N	553.747	3.235	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1OC	100276522	OMHXMAORBPYVHH-VWLOTQADSA-N	534.573	3.372	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)c(OC)c1	100335625	LFORLPOHWCWBOJ-SMSORMJASA-N	587.633	3.289	0	40	KGAB	
Cc1ccc(C(=O)COC(=O)[C@@H](CCCCN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1C	100743900	IWKNCCCMNBRBGE-PKUUYUPTSA-N	584.669	3.182	0	40	KGAB	
Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccc(Cl)cc1Cl)N1C[C@]23C=C[C@@H](O2)[C@H](C(=O)N2CCOCC2)[C@@H]3C1=O	101393234	ADJWRFBQDAZQJA-FWJARHGBSA-N	595.487	3.316	0	40	KGAB	
CC(C)CN(C(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	102684768	JSGYXCOAVHUUQV-YVXWMLCYSA-N	543.064	3.277	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105497168	GHFWLOZPKNCVHL-PNZYDNNZSA-N	538.622	3.223	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4)CCN3S(=O)(=O)c3ccccc3)cc2)c1	198318344	BQVMRDXLRNHUDO-LJAQVGFWSA-N	700.817	3.207	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	222730867	FQEGOUUDRLXFFT-IBGZPJMESA-N	501.649	3.296	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222817304	ASMYVHOAHIHNCV-HSZRJFAPSA-N	503.665	3.410	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O	223444260	XHPJXJYRTZMVFG-HSZRJFAPSA-N	503.665	3.312	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223455504	YPICPMPRNUTNRT-QFIPXVFZSA-N	532.707	3.258	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223760191	UEQFKMYGVJVECE-HHHXNRCGSA-N	552.697	3.084	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	223795337	NVRZQVNORUHVKB-LJQANCHMSA-N	573.618	3.485	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224055231	BWMMXZQABIMOKR-FQEVSTJZSA-N	501.649	3.246	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(C(F)(F)F)ccc1Cl	224368670	NKCKTUHSXGKCFV-UHFFFAOYSA-N	598.065	3.495	0	40	KGAB	
CC(C)(C)c1ccc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(Br)c1	224467005	YJSCHHUTJSFFTH-UHFFFAOYSA-N	555.491	3.342	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	225025899	UCAIAUFSSIPBHS-SFHVURJKSA-N	554.507	3.476	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225469748	ATMPXTVRDAXQGT-DENIHFKCSA-N	519.664	3.192	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225581318	DBTQGIHQZNBHHJ-MRXNPFEDSA-N	528.444	3.296	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225591862	BIUVLAZGTKQJCL-VWLOTQADSA-N	533.650	3.306	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)cc1	231618823	VYFQTOUUTWNJNX-SROHUVERSA-N	517.626	3.332	0	40	KGAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	260878524	BSRXMMNRAKBUHW-VQTJNVASSA-N	503.665	3.356	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	260927916	HGHHTOOVFBDMKI-OFNKIYASSA-N	531.675	3.336	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	261038669	YGAPAPOTZOXJPJ-GCJKJVERSA-N	507.628	3.322	0	40	KGAB	
O=C(C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N1CCN(c2ccccc2F)CC1	408971828	QRWIIUKOZIOQMS-UHFFFAOYSA-N	510.429	3.338	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409117722	ORPZGNQBTDBQEJ-ZHHPLPSFSA-N	611.518	3.206	0	40	KGAB	
CCOC(=O)COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)ccc1OC	409204055	CFMNYWIUYCUSQL-WPUHHHFCSA-N	550.633	3.057	0	40	KGAB	
COc1ccccc1CNC(=O)[C@H](OC(=O)c1cccc(C)c1)[C@H](OC(=O)c1cccc(C)c1)C(=O)O	409381262	FTIFBBZNBLJEIC-RPWUZVMVSA-N	505.523	3.464	0	40	KGAB	
CC(=O)N(C)CCC[C@H]1C(=O)N(C)CCCCC2(CCN(C(=O)c3c(C(C)C)noc3C)CC2)COCC(=O)N1C	643560332	LCQXIAWZVUUKES-DEOSSOPVSA-N	575.751	3.073	0	40	KGAB	
CC(C)CCO[C@@H]1CN(C(=O)c2ccccc2F)CCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CCCCOC[C@@H](O)[C@H]1O	643586420	YPSFPCSDRSWRBK-NLSYYIHOSA-N	626.770	3.111	0	40	KGAB	
COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccc(C)cc2N(C(=O)CN2C(=O)CCC2=O)C1(C)C	8396086	RXONYKVOHAZBTA-UHFFFAOYSA-N	702.785	3.061	0	40	KGAB	
CSCC[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	8918437	RJIKSAWBNAUULT-IPJJNNNSSA-N	534.723	3.254	0	40	KGAB	biogenic
CCOC(=O)Cc1csc(SCC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)n1	12982997	QHVBWRSVUOBRFR-UHFFFAOYSA-N	509.675	3.105	0	40	KGAB	
CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC(C)(C)C)c1cccc(OC)c1OC	13029259	GODRZMCTFPSABP-XMMPIXPASA-N	511.623	3.360	0	40	KGAB	
CCCOC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2)[C@H](C(=O)OCCC)S1(=O)=O	73242087	BAQKNEIUYUJSDG-MOUTVQLLSA-N	519.616	3.148	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(C(C)=O)c4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)cc1	100432134	YMCJCXKAVNPDDZ-QFEQVHCBSA-N	545.636	3.174	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	100758791	YIOPETPUYALCTI-KDMTZKAISA-N	533.400	3.171	0	40	KGAB	
CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)nnc1-c1cccnc1	100976273	WKWBVCSWZZLWFG-UHFFFAOYSA-N	524.632	3.298	0	40	KGAB	
CC(C)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(N(C)C)cc5)[C@H]34)[C@@H]2C1=O	101175119	LDAMWTAAPYPHJT-XHPVEMRVSA-N	541.695	3.475	0	40	KGAB	
COc1cc([N+](=O)[O-])cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)c1O	106017113	PSCVZNQMFHSWSD-BYHQVZLYSA-N	543.985	3.463	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223915124	XQSNVLIKFWKKRE-SFHVURJKSA-N	539.496	3.005	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224015573	MQGGPCZVMWGPJT-XMMPIXPASA-N	518.680	3.032	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2)cc1	224284530	VGIWAKWOXRGOCN-UHFFFAOYSA-N	557.694	3.170	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224927828	YKALPYDWVQZRQC-VWLOTQADSA-N	531.675	3.243	0	40	KGAB	
CN(c1cc(C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)ccc1Cl)S(C)(=O)=O	225971752	VRAYGISQOWGCKV-QHCPKHFHSA-N	514.003	3.460	0	40	KGAB	
Cc1cn([C@@H]2C[C@@H](CN(Cc3ccccc3)C(=O)c3cccc(OCCCNC(=O)OC(C)(C)C)c3)[C@@H](O)[C@@H]2O)c(O)nc1=O	257298223	RKRXQPQURCGVPW-DQFDVREHSA-N	622.719	3.176	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	260758590	LMKKCNDTQBHRCW-AREMUKBSSA-N	565.692	3.308	0	40	KGAB	
Cc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260884176	PFCDZCQHUGATPD-GOSISDBHSA-N	524.481	3.465	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408837419	FBFIKTFKQBFVKA-JNRZQUBYSA-N	617.474	3.041	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409088866	YNZYWCPCKLQVMI-MRCZTLKWSA-N	529.412	3.275	0	40	KGAB	
COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)N5CCCC5)cc4)c(=O)n32)c1	409158820	YAMXUCWTCFZONF-KYRGTEIWSA-N	575.687	3.197	0	40	KGAB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(F)cc2)ccc1OC(C)=O	409384571	CVALVMWMRKWYEE-FTJBHMTQSA-N	627.530	3.168	0	40	KGAB	
CCc1nccn1CCCOc1cc(CN2CCN(C(=O)COC)C[C@](O)(COc3ccc(C)cc3)C2)ccc1OC	585273496	RWMMGMRYSOIIGV-YTTGMZPUSA-N	580.726	3.332	0	40	KGAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cnc(N3CCC(C)CC3)nc2)Cc2ccccc21	643554687	NPZWZPXGRONNSK-UHFFFAOYSA-N	522.694	3.449	0	40	KGAB	
COc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3cc4c(cc3c2=O)OCCO4)cc1	2691658	SOMRDJCNRIHAPQ-UHFFFAOYSA-N	514.490	3.380	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)cc1	3226144	JMEWLNKYNUCQDD-RUZDIDTESA-N	552.605	3.413	0	40	KGAB	
Cc1ccc(Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1	3235160	FXWTTWSCXCWGPB-UHFFFAOYSA-N	505.647	3.342	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(O)cc2)c(OC)c1	6134530	HFYTYAFSOCXUEB-QFIPXVFZSA-N	541.630	3.097	0	40	KGAB	
CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@H](C(=O)NC(C)(C)C)c1ccc(F)cc1	6511785	SGHXMENPRPGIRG-SANMLTNESA-N	569.682	3.323	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2cccc(C)c2)C(=O)c2snc(C(N)=O)c2N)cc1	6601441	RQAUBVZSFWMHJB-RDGATRHJSA-N	565.696	3.253	0	40	KGAB	
COc1ccc(-c2cn(C[C@H]3C[C@H]4CCN3C[C@@H]4C(=O)N3CCN(c4ccccc4OC)CC3)nn2)cc1	8254076	IFTSPJJIRORFBB-OYRHQHFDSA-N	516.646	3.022	0	40	KGAB	biogenic,in-vitro
CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1	12486741	RZQYEDXCRJEOCT-BVAGGSTKSA-N	505.571	3.478	0	40	KGAB	
COc1ccc([C@@H](Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)C(=O)NC(C)(C)C)cc1OC	12714641	QRUCZCIJHDFIAF-AUSIDOKSSA-N	505.637	3.229	0	40	KGAB	
COc1cc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc(OC)c1	13085514	WTRUPYWLSPWYLH-QHCPKHFHSA-N	502.999	3.217	0	40	KGAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	19856678	LLKSWJCIGOLCPH-UHFFFAOYSA-N	507.918	3.140	0	40	KGAB	
CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@@H](CCCCNC(=O)CCCCCN)C(=O)OC(C)(C)C	22048137	QOQRIMZKEURTGL-NRFANRHFSA-N	543.746	3.488	0	40	KGAB	in-vitro
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1	44899765	WIAFJBVKDKKKFM-UHFFFAOYSA-N	505.662	3.429	0	40	KGAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1	57589498	KKZFKDYZAJPHFL-RUZDIDTESA-N	516.602	3.244	0	40	KGAB	
CN(CCO)C[C@@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21	98048130	RJSKBBOJOKMQOC-CQSZACIVSA-N	550.178	3.289	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)cc1OC	100309782	AJUJPNFPAWKTPY-NTKDMRAZSA-N	567.668	3.142	0	40	KGAB	
CCOC(=O)C1=C(COC(=O)CSc2nnc(-c3cccs3)n2CC)NC(=O)N[C@@H]1c1ccc(C)o1	102818495	MAVJQXMCDDIURA-LJQANCHMSA-N	531.616	3.435	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)sc(C(=O)Nc2ccccc2)c1C	103067543	FEQXRDMXHDLFKY-HDICACEKSA-N	555.609	3.142	0	40	KGAB	
COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C(=O)OCC(=O)Nc2ccc(OC)cc2)C(C)C)C3=O)cc1	103258494	QLRUIJSRKNMSJF-NDEPHWFRSA-N	617.611	3.302	0	40	KGAB	
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1S(=O)(=O)N1CCCCCC1	140132219	LJPXVXXCXYGDII-UHFFFAOYSA-N	529.644	3.403	0	40	KGAB	
CC(C)C[C@H](NC(=O)CN1CCOCCOCCN(CC(=O)N[C@H](CC(C)C)C(=O)OCc2ccccc2)CCOCCOCC1)C(=O)OCc1ccccc1	150415229	GDIAHGPCEYUXAL-MAZIBIHTSA-N	784.992	3.219	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	222922793	BVSLLZUQQZYRFW-JOCHJYFZSA-N	585.508	3.432	0	40	KGAB	
CC(C)OCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223116931	ZVKNEIICXDQNFV-XMMPIXPASA-N	538.110	3.103	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224391336	KEVKWODALDABGK-XMMPIXPASA-N	518.655	3.305	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224671395	FLHQDIAFWCYDMJ-HXUWFJFHSA-N	511.644	3.478	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225475249	BMKGFXNKPIFXLL-NTKDMRAZSA-N	501.649	3.377	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@H](OC(=O)Cc2ccccc2)[C@H](NC(=O)c2ccc(OCc3ccccc3)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	250754391	IGGWFPXBYOKOBE-QQOYGBHQSA-N	633.650	3.301	0	40	KGAB	
Cc1ccccc1CN(C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C	260730510	JOLXAYIGULMXLC-HXUWFJFHSA-N	517.648	3.212	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	260921260	TUXHBYNGCLRELB-OAQYLSRUSA-N	503.665	3.268	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1	408549542	URHMTACIEIIYDS-VCHYOVAHSA-N	501.923	3.130	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)OC(C)C)c(I)c3)C2=O)o1	409402031	UZCLCUVDEFXYOW-SXGWCWSVSA-N	568.320	3.094	0	40	KGAB	
COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O	524729764	IQYIGNPKWPCSTH-WRHNGFHOSA-N	547.564	3.214	0	40	KGAB	biogenic
CN1CCC(C(=O)NCCCN2CCOCC2)(N(CCc2c[nH]c3ccccc23)C(=O)c2ccccc2)CC1	575443622	DXOODUIPQIZPEF-UHFFFAOYSA-N	531.701	3.156	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)c(C)c3)C2)cc1OCCn1ccnc1	585281228	HNLJJNVDSVNBIW-GDLZYMKVSA-N	522.646	3.062	0	40	KGAB	
CCOC(=O)CNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1	6546667	PMXUSTNXQQRMFU-JOCHJYFZSA-N	541.605	3.154	0	40	KGAB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1C	12473279	NWKJWMJQAQUBTI-UGKGYDQZSA-N	525.606	3.263	0	40	KGAB	
CCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	12498200	XBGNYUNJAADSPP-IMBSWCNGSA-N	508.571	3.459	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCC1)N1CCN(C2CCCCC2)CC1)OCO3	20080873	KAAWEFIAVFQZEQ-RUZDIDTESA-N	505.623	3.398	0	40	KGAB	
O=c1cc(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nc2sc(-c3ccccc3)nn12	41077614	NSXBXECOITZDIV-UHFFFAOYSA-N	508.050	3.039	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1	59923096	CMYYVWRNYPWOQY-UHFFFAOYSA-N	550.062	3.111	0	40	KGAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O	70700395	YVCBSDQKMXLUPC-AIHUPLDYSA-N	534.572	3.431	0	40	KGAB	biogenic
COc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cc2)cc1	97980629	MNCMYKOVQWLJHN-HMMYKYKNSA-N	541.651	3.255	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(O)cc2)c1N	100284833	PMLUYHMACCMQEV-PXNSSMCTSA-N	563.558	3.232	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)cc1	100335235	JUJIOUIDZLJFSS-CHJDUVSTSA-N	585.617	3.441	0	40	KGAB	
COc1ccc(CCNC(=O)Cn2c(=O)n(CCCC(=O)NCCc3ccc(Cl)cc3)c(=O)c3ccccc32)cc1OC	100852630	NSLKXOBLUYUILY-UHFFFAOYSA-N	607.107	3.332	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)cc1OC	113516385	DNZINIYEMDLCAQ-UHFFFAOYSA-N	540.642	3.171	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	222508146	RDWRJSYFYMEYRW-VWLOTQADSA-N	511.619	3.286	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222583101	LALLJIHFNBYFCO-NFBKMPQASA-N	533.691	3.234	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	223168173	LWZYHIKMSSHJOS-SFHVURJKSA-N	516.447	3.321	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224327020	KKLRNFURTHAROA-FQEVSTJZSA-N	510.056	3.367	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224367098	DJNHPXIQIXKJER-FQEVSTJZSA-N	528.444	3.298	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1	224396935	KVPGWKLOARRHOW-UHFFFAOYSA-N	584.160	3.252	0	40	KGAB	
CSc1ccc(S(=O)(=O)NCc2ccc(CN3CCOCC3)cc2)cc1C(=O)N1CCCCC1	224569469	RHCHZSLFXYZHGC-UHFFFAOYSA-N	503.690	3.345	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	224570130	VWXAJRNZVDAWHO-NRFANRHFSA-N	510.056	3.367	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225157191	VNABOYGVIJPXTB-QFIPXVFZSA-N	506.644	3.081	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225538769	YUPFSBGYQLOLHS-RUZDIDTESA-N	529.609	3.425	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260952412	KCWJYKPSTFSGFT-UXHICEINSA-N	519.664	3.110	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc(C(=O)OC)c1	408609181	MAGJHGOSZYCPPN-UHFFFAOYSA-N	514.531	3.229	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc4c(c3)OCCO4)c2=O)=N1	408867868	MIMBNRLWHYLWIE-LMSRTUJASA-N	550.633	3.367	0	40	KGAB	
COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409161557	VRJLHWKMFXNZAH-RBXKPUFLSA-N	626.131	3.086	0	40	KGAB	
O=C(CN1CCc2ccccc2C1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1	643579235	XLJFTTMJJAMZKZ-UHFFFAOYSA-N	505.659	3.351	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCc2ccc(F)cc2)NC(=O)c2ccccc2OCCCCCCNC1=O	1615157260	KAEIKTZKSOGSJC-DQEYMECFSA-N	554.663	3.231	0	40	KGAB	
CC(C)(C)NC(=O)CN(C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc2ccccc12	6074354	OESCXUOATHTLDL-DIPNUNPCSA-N	523.611	3.204	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1	6074993	JZSRWXNNYITSAY-UPVQGACJSA-N	524.597	3.151	0	40	KGAB	
CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)scc12	11757904	YPZJTOZUQUGUFN-UHFFFAOYSA-N	540.623	3.435	0	40	KGAB	
Cc1cc(C(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3C2CC2)c(C)n1C[C@@H]1CCCO1	13163470	YBEYHQQUUJSGRG-WTYVLRPYSA-N	505.571	3.151	0	40	KGAB	
CCOC(=O)c1sc(NC(=O)CSc2nnc(Cn3ccc(C)n3)n2C[C@@H]2CCCO2)c(C(=O)OCC)c1C	97948513	BQVZGDRJJVSIKH-KRWDZBQOSA-N	576.701	3.464	0	40	KGAB	
O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F	97980346	OVVAZJKMGGDWGM-OWBBTNHHSA-N	538.022	3.485	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)sc(C(=O)N(C)C)c1C	103059554	HQAPXRAWNFXJBD-UHFFFAOYSA-N	540.520	3.485	0	40	KGAB	
CC1(C)O[C@@H]2[C@H](O[C@H]([C@H](COC(=O)CNC(=O)OCc3ccccc3)OC(=O)CNC(=O)OCc3ccccc3)[C@H]2OC(=O)CNC(=O)OCc2ccccc2)O1	150349147	UWNHGNFQFGCESF-WCLWMSKLSA-N	793.779	3.009	0	40	KGAB	
COc1ccc([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)cc1OC	169702496	MGJGEPWBAAEUCU-YUTNEOAZSA-N	558.678	3.426	0	40	KGAB	
O=C(NCc1ccc(-n2ccnc2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	216471256	NYSMGABSNACZHR-UHFFFAOYSA-N	517.449	3.493	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222616240	OQZQNBCJUZPQQK-MRXNPFEDSA-N	514.019	3.197	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223070131	DQPKDVCZNNDGAC-QZTJIDSGSA-N	527.062	3.424	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223431871	YLJPOQQHNPGSQE-JOCHJYFZSA-N	506.644	3.161	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223441931	CAMPJKCVSIWSQI-FQEVSTJZSA-N	503.596	3.082	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223479420	STNKBIZNWKTLFG-XMMPIXPASA-N	555.628	3.097	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC	223785747	VJEYUQQFEUCRAE-UHFFFAOYSA-N	565.714	3.234	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224722415	VPYURWVMSNZRDV-SFHVURJKSA-N	571.481	3.309	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	225174468	VBQVDKFVXSZNSK-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225269450	ZRBSCGMLSDXRAV-QHCPKHFHSA-N	505.612	3.128	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(CN4CCOCC4)cc3)Oc3ccc(C)cc32)cc1	260886176	GGBNKWNKQNZVNU-MUUNZHRXSA-N	551.665	3.109	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl	260904303	BHSDNHFLCOELPL-QGZVFWFLSA-N	528.046	3.443	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@H]1c1ccccc1	408755151	YYZNLZWQPPPYIM-VUZIPCMWSA-N	658.255	3.323	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC	408769854	PUSHWFIZAONXBM-LPRAYXGFSA-N	668.531	3.415	0	40	KGAB	
COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)O)c(Br)c4)c(=O)n32)c1	409016784	JAJXWRIIISMOHD-ROOYPZPVSA-N	631.501	3.430	0	40	KGAB	
COc1cc(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	409071989	ACWLESFZIQIEDD-UHFFFAOYSA-N	599.529	3.370	0	40	KGAB	
Cc1ccc(C(=O)COC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1	409178096	KOGRTOUZARIXTR-GOSISDBHSA-N	512.367	3.127	0	40	KGAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CCC(=O)N(C)CCCC(=O)N(C)CC(=O)N1	643571667	KDBBVVYBBAYHCP-YTMVLYRLSA-N	667.823	3.419	0	40	KGAB	
O=C(CNC(=O)[C@H](CC(F)(F)P(=O)(O)O)NC(=O)CCc1c[nH]c2ccccc12)NCCCCc1ccccc1	725236973	ONHSSHPYNSJFHU-QHCPKHFHSA-N	578.553	3.001	0	40	KGAB	
COc1cccc(-c2ccc3c(c2)OCCC2(CCN(Cc4ccncc4Cl)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1	1548888875	BHPOBUIICWEZDZ-SQHAQQRYSA-N	627.163	3.468	0	40	KGAB	
COc1ccc(OC[C@@H](CN(C)C2=NS(=O)(=O)c3ccccc32)OC(=O)c2ccc(OC)cc2)cc1	1064151	GIAJSUIOBGOGDT-JOCHJYFZSA-N	510.568	3.389	0	40	KGAB	
COC(=O)c1c(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@H](C)C2	1917127	XSGPRBYKWVLBIO-LHSJRXKWSA-N	512.584	3.462	0	40	KGAB	
CCCCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)nc2cc(S(N)(=O)=O)ccc21	3398600	NBMWOSIOVUAMTC-ZDUSSCGKSA-N	535.717	3.500	0	40	KGAB	
CSc1cccc(NC(=O)N[C@H]2C[C@@H](C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(N)=O)N(C(=O)C=C(C)C)C2)c1	4200871	VWMXIQGHTIEPIT-AMDXRBSFSA-N	562.696	3.160	0	40	KGAB	biogenic,in-vitro
COc1cc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc(OC)c1OC	6134403	FHYPLPMVWUGGRL-QFIPXVFZSA-N	555.657	3.400	0	40	KGAB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2	6462026	IJUDGYNMDGXWHK-OAQYLSRUSA-N	541.605	3.427	0	40	KGAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	6601044	YQENNFQFKGEVQU-SIKLNZKXSA-N	541.605	3.045	0	40	KGAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)N[C@@](CC)(c2ccc(F)cc2)C1=O	13129326	AEWDDUKXOTZUAX-MHZLTWQESA-N	528.581	3.256	0	40	KGAB	
Cc1ccc(NC(=O)CSCC(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1	32985894	KLBVTDFCYQWFAR-UHFFFAOYSA-N	523.659	3.227	0	40	KGAB	
O=c1cc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc2sc(-c3ccccc3F)nn12	38140273	KELZKPQXAWSFDV-UHFFFAOYSA-N	520.011	3.117	0	40	KGAB	
COc1cc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2cc1OC	57640379	ODPZHWPGRRMDQF-OAQYLSRUSA-N	508.554	3.052	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C	59838391	NXPASIFMXLCODW-MHZLTWQESA-N	585.748	3.384	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	222844195	HMCGLKBHMXDFIH-FQEVSTJZSA-N	525.627	3.417	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1	223088055	YTANPRAKWUYQSG-KRWDZBQOSA-N	510.056	3.301	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223276833	JLDFOSDIYYLGEP-SFHVURJKSA-N	512.415	3.081	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCCOc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223855738	PILKLKLHHPTTQA-UHFFFAOYSA-N	530.599	3.112	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224047310	SQBYCSPCCGMXGI-DEOSSOPVSA-N	503.665	3.227	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)cc1	224478269	CVIUSOQDRODELC-SFHVURJKSA-N	510.056	3.159	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224651132	OADURRVHWBTEPL-GOSISDBHSA-N	524.481	3.467	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3cccc(CN4CCOCC4)c3)Oc3ccc(Cl)cc32)cc1	224741175	ANZYUZHGLBIOET-MHZLTWQESA-N	572.083	3.454	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225371814	UNEKGNXUZWBBLA-OAQYLSRUSA-N	510.056	3.448	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225393615	FMFXZOCQICWNSE-QZTJIDSGSA-N	540.082	3.455	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261002405	RWQXUZICVXJDAV-YKSBVNFPSA-N	518.680	3.030	0	40	KGAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408702328	BJULBNNZKMLBFI-QGZVFWFLSA-N	531.612	3.052	0	40	KGAB	
CCOC(=O)C(Sc1nc2ccc(NC(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)cc2s1)C(=O)OCC	408750528	OKQYDJKCKSVKOP-IYVPYFHTSA-N	504.586	3.345	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2[C@H]1c1ccc(F)cc1	408770739	BSJHNHXWVUVEFS-YOGOOIESSA-N	545.386	3.429	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc5c(cc4Cl)OCO5)c(=O)n32)cc1OCC	408939862	IOLWRUBAAQDSDT-CASQEFTMSA-N	542.997	3.198	0	40	KGAB	
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(OCC)c1	409022882	HJFNZNBZDQULLQ-RQEXAQLISA-N	574.659	3.196	0	40	KGAB	
CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCCC2	409172944	GUIMIIQNDAMSPM-UHFFFAOYSA-N	512.661	3.306	0	40	KGAB	
CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1ccccc1Cl)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O	409179324	LXKWDACKDYVGRL-KRWDZBQOSA-N	532.785	3.472	0	40	KGAB	
COc1ccccc1OCC(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3	1615108350	SPHHGIOPWJEXEC-KWXIBIRDSA-N	575.706	3.282	0	40	KGAB	
COCCNC(=O)c1ccc(Cn2c(SCC(=O)Nc3cc(C)[nH]n3)nc3ccc(Br)cc3c2=O)cc1	2973909	UVTGQYIENMOSIZ-UHFFFAOYSA-N	585.484	3.346	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1	6904154	XICQSWNVALIQBJ-QFQXNSOFSA-N	547.637	3.345	0	40	KGAB	
C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](C(=O)O)c1ccccc1	8791150	NFDIIJYBVFLLLH-SIKLNZKXSA-N	509.603	3.402	0	40	KGAB	biogenic
CCOC(=O)C1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(OCC)cc3)cc2)CC1	12563905	RTYNNJMNTWMYAM-UHFFFAOYSA-N	504.605	3.091	0	40	KGAB	
O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc2N1	16026283	SNLRJQAMDJQTCX-ZEQRLZLVSA-N	525.565	3.059	0	40	KGAB	biogenic
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccccc1OC	19817987	ALYUFAWNJOSZCR-LEWJYISDSA-N	504.509	3.242	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCC1)N1CCN(Cc2ccccc2)CC1)OCO3	20081128	XSWGPVLQHJTELJ-SANMLTNESA-N	513.602	3.266	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	60028217	NOXBGEAKKYCIJD-UHFFFAOYSA-N	530.628	3.318	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)cc1OC	100276561	PGFNCXZQKIUGCB-RLWLMLJZSA-N	552.632	3.066	0	40	KGAB	
CC(C)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](c5ccccc5O)[C@H]34)[C@@H]2C1=O	101174942	JCKKXGZNNQHJKE-VQOILEFDSA-N	514.625	3.115	0	40	KGAB	
CCOC(=O)C1=C(CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)NC(=O)N[C@H]1c1ccc(OC)cc1	102226188	OMYVFHOJHYOSEA-NRFANRHFSA-N	532.582	3.081	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5F)sc4n3)CC2)cc1C	102350154	KKEKXOKTGPTEBB-UHFFFAOYSA-N	527.647	3.389	0	40	KGAB	
CCc1ccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccc(S(=O)(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)cc1	102929906	NPOBUOARNCVRAY-FYXHJSOBSA-N	557.650	3.281	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCCc3nnc4ccccn34)c(=O)cc1[C@@H](NC(C)=O)CC2	108451255	OXLFTOMIJRCZSP-DEOSSOPVSA-N	614.703	3.457	0	40	KGAB	biogenic
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccccc4)CCN3S(=O)(=O)c3ccccc3)cc2)c1	197825827	YDFPHBMEESEALZ-GDLZYMKVSA-N	654.792	3.498	0	40	KGAB	
CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nn(C3CCC(O)CC3)c2n1	204268678	KAAPXWSYROPAEL-UHFFFAOYSA-N	514.652	3.202	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	222449174	PSCARTGPDOCXPB-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	222852765	MZJHNVOUYIHXQD-SANMLTNESA-N	523.655	3.156	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	223005144	YPMXUMBTABYJEM-SFHVURJKSA-N	524.481	3.385	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223023496	ASRQPHZMOIPAJN-FQEVSTJZSA-N	501.649	3.297	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223430653	HAGKAHJJCUPUJL-FQEVSTJZSA-N	521.611	3.043	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2	224099631	VKPKMAJVHSPTIJ-FQEVSTJZSA-N	529.659	3.090	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224380886	UDGJFFAUDCSOQC-DEOSSOPVSA-N	519.639	3.467	0	40	KGAB	
COCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1	224757618	VDLXIVIPVLTMDN-UHFFFAOYSA-N	530.415	3.274	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409390250	UDEKRVPIFZVPHM-JYRLHFSUSA-N	623.687	3.224	0	40	KGAB	
Nc1cc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(C(=O)c4cnccn4)C3)CC2)ccn1	643574144	FHNJKWYTTRZNOB-UHFFFAOYSA-N	514.630	3.624	0	40	KGAB	
CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)N3CCN(CCO)CC3)ccc21	643574210	JCUVHOQLUKEOSF-UHFFFAOYSA-N	507.679	3.151	0	40	KGAB	
Cc1ccc(CNC(=O)CN(c2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)cc1	657073	KGGVWHRESYQXQU-UHFFFAOYSA-N	504.612	3.305	0	40	KGAB	
O=C(CCSc1ccccc1)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1	2648752	RIAWKUCBAJTAHN-UHFFFAOYSA-N	538.647	3.416	0	40	KGAB	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1	3362607	YUNNRSXESMKEFF-FQEVSTJZSA-N	517.387	3.249	0	40	KGAB	
CCC[C@H](C(=O)NC(C)(C)C)N(CCc1ccc(OC)c(OC)c1)C(=O)Cn1nnc(-c2ccc(C)o2)n1	6501262	HYVQBJGDKLEZOZ-HXUWFJFHSA-N	526.638	3.413	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccco2)[C@H](C(=O)NC2CCCC2)c2c[nH]c3ccccc23)c1N	12467833	DKPPGKSAMWGZNC-NRFANRHFSA-N	506.588	3.341	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1	12480169	ICAWUVRRZJUQEF-CUNXSJBXSA-N	517.586	3.488	0	40	KGAB	
COc1cc(OC)cc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)c1	12638666	QJYXJUHJCIMHCW-UHFFFAOYSA-N	516.514	3.020	0	40	KGAB	
Cc1ccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC2CCCC2)c(C)c1	12709707	MJKIDNHOZTYZEU-JGEXTMCWSA-N	527.643	3.200	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1ccccc1	22309776	BXMUIBPQKLZRSD-IBGZPJMESA-N	516.641	3.480	0	40	KGAB	
COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3cc(=O)[nH]c4ccccc34)C2=O)cc(OC)c1OC	96398800	IRUFILZNVPUAIF-UDWIEESQSA-N	509.540	3.020	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCN([C@H](c3ccc(OC)c(OC)c3)c3nnnn3C3CCCCC3)CC2)cc1	100415552	SSOHIMCGTAHZFV-AREMUKBSSA-N	556.689	3.300	0	40	KGAB	
CC[C@@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12	101385572	PTQGEHPPDACOQN-YKSBVNFPSA-N	546.697	3.422	0	40	KGAB	
CCOc1ccc(N2C[C@@H](C(=O)NCCN3C(=O)S/C(=C/c4ccc(OC)c(OC)c4)C3=O)CC2=O)cc1	103025518	NDHSJFXRLLFLGU-TTXZLZEXSA-N	539.610	3.308	0	40	KGAB	
COc1ccc(Oc2coc3cc(O[C@@H]4O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)ccc3c2=O)cc1	170621382	MRKBUKQVEVNIGL-BNWBJFNFSA-N	614.556	3.056	0	40	KGAB	
COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC	223709158	ZSDGSUWTSXYACC-QFIPXVFZSA-N	518.632	3.076	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224025681	HKHITHMHOKFPLC-SFHVURJKSA-N	505.612	3.076	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)Oc3ccccc32)cc1	224379793	QQBUOVDULJSYKJ-NDEPHWFRSA-N	599.731	3.321	0	40	KGAB	
COc1ccc(N(CCCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1Cl	224381816	IPEXZVGAMDLZNX-UHFFFAOYSA-N	588.148	3.265	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	224531449	XHHXASOVMOOVOQ-OAQYLSRUSA-N	510.056	3.367	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224638209	GLJJREFLPCYUHV-KRWDZBQOSA-N	506.024	3.207	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224859724	TVLHLSHBNUOEHF-INIZCTEOSA-N	514.019	3.197	0	40	KGAB	
CCC(=O)Oc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]5C(=O)N(c6cccc(OC(=O)CC)c6)C(=O)[C@H]45)[C@H]3C2=O)c1	245232567	XVISMBYXNPWKBF-MYYKAPHBSA-N	542.544	3.045	0	40	KGAB	
O=C(Cn1ccc(C(F)(F)F)n1)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1	257230721	GDQHNWJSNXJVAA-UHFFFAOYSA-N	528.959	3.492	0	40	KGAB	
CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	261038781	YHSVPGGODKDVLJ-LJQANCHMSA-N	501.649	3.296	0	40	KGAB	
CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1	408694147	CSOXPOHXLGGFTI-UHFFFAOYSA-N	523.702	3.232	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408837846	OWRCQVWKHIJPBC-ALPFBALHSA-N	591.425	3.297	0	40	KGAB	
O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)NCCCO	409367071	CYWDPKIMCRUDTO-UHFFFAOYSA-N	510.237	3.445	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(I)c(O[C@H](C)C(=O)O)c(I)c3)C2=O)o1	409401304	SIGDDOACIYPCMJ-UGHKADQRSA-N	666.162	3.220	0	40	KGAB	
CCc1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](CC(C)C)NC(=O)C2)on1	643556772	QJDSMXIYAKJMSP-IBGZPJMESA-N	505.015	3.466	0	40	KGAB	
C[C@H]1CCc2c(sc(NC(=O)c3cc4ccccc4oc3=O)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1	9159586	BDTNUETXZNGJHY-DZGCQCFKSA-N	500.598	3.149	0	40	KGAB	
COc1cc(/C=C/C(=O)N2CCN(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC	12562626	PHBFAEGGBMUDPF-FIFLTTCUSA-N	526.586	3.136	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)cc2)cc1Cl	59851936	YRWXNCIVBNQLJB-UHFFFAOYSA-N	568.073	3.095	0	40	KGAB	
C[C@@H]1[C@@H](NC(=O)Nc2cccc(F)c2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCCN3CCOCC3)[C@H](O)[C@@H]12	67898985	GGYYZXCSHFEPAN-WJLKHZGZSA-N	518.674	3.224	0	40	KGAB	biogenic,in-vitro
COc1cccc([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)c1	70705789	FHGXOSLYDKHPCO-CNOGLUJGSA-N	568.586	3.223	0	40	KGAB	biogenic
O=C(NC(=S)Nc1ccc(I)cn1)c1cccc(I)c1	100315705	QCNMWGXYBVONEM-UHFFFAOYSA-N	509.110	3.418	0	40	KGAB	
COc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)NCCc3ccc(OC)c(OC)c3)c2=O)c(OC)c1	101320249	VXJDGTPELSXAKP-UHFFFAOYSA-N	553.637	3.224	0	40	KGAB	
O=C(CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCCc3ccccc3)C(=O)N12)NCCc1ccccc1	102739927	XWKOIGDXEQDHEJ-RUZDIDTESA-N	539.661	3.486	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1sc2ccccc2c1Cl	103099967	OTYCHNSXZWKXSX-UHFFFAOYSA-N	525.004	3.380	0	40	KGAB	
CCN(c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)S(=O)(=O)c1ccccc1	216515226	LIFVVPOQUFFKPG-UHFFFAOYSA-N	537.638	3.354	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	222480896	NIIXBQOHFFKURG-HYBUGGRVSA-N	503.665	3.346	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222761607	KNQYKLQFPMNFSD-HNNXBMFYSA-N	544.457	3.432	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222803834	KLLXBEAYQADZNI-HXUWFJFHSA-N	555.653	3.071	0	40	KGAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)c2ccccc2O1	222898034	LZBMNMGBYFAFFE-AREMUKBSSA-N	519.623	3.171	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223351426	LFBOVCVKCFUNCO-IBGZPJMESA-N	504.411	3.452	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225218742	ZFAPLRZZZZURMG-KRWDZBQOSA-N	568.490	3.277	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1	225546417	XWUPYAQYZRJPSW-QGZVFWFLSA-N	514.069	3.410	0	40	KGAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	226014716	RONBAQQKMRSUHW-VWLOTQADSA-N	508.596	3.462	0	40	KGAB	
O=C(NCCSCc1ccc(Cl)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	253578766	YTBDFKKXPGDXTO-RUZDIDTESA-N	594.180	3.453	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260779469	ZDVMZBBSTWBJTK-MRXNPFEDSA-N	514.019	3.196	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260926053	HDMLLNYDYUEZRO-PMACEKPBSA-N	506.644	3.079	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260978369	NQOMACWYRUIBBK-RTWAWAEBSA-N	503.665	3.144	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	260991307	PYQWEHIBVKLXEZ-PMACEKPBSA-N	506.644	3.079	0	40	KGAB	
NC(=O)C[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21	408659713	PCORTCHSNQGRIQ-ZZSBRQPYSA-N	577.420	3.250	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1	409059763	XMGRNWMSBHCCTR-OVCLIPMQSA-N	525.274	3.027	0	40	KGAB	
NC(=O)C1CCN(C(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1	409061681	ZSVJSSWMDUZXTE-UHFFFAOYSA-N	528.856	3.017	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)N5CCOCC5)c(OCC)c4)c(=O)n32)cc1	409166192	CYDAKCKICFBQKX-KUSDHMTMSA-N	649.766	3.222	0	40	KGAB	
CCc1nccn1CC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](Cc2ccccc2)NC(=O)C1	643558306	BVRCCHTZYNGXPV-QHCPKHFHSA-N	552.075	3.258	0	40	KGAB	
CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)CNCc2cccc(OC[C@@H]3CCCO3)c2)CCCCOC[C@@H](O)[C@H]1O	643586626	BCQFKJVPKGFRQB-KPGVDXJMSA-N	687.850	3.406	0	40	KGAB	
COC(=O)[C@](NC(=O)Nc1ccc([C@@](O)(C(=O)OC)C(F)(F)F)cc1)(Oc1ccccc1)C(F)(F)F	4208045	NETNGUSNIYFLOC-MOPGFXCFSA-N	524.370	3.242	0	40	KGAB	
CC(C)(C)NC(=O)CN(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1cccc(C(F)(F)F)c1	6074343	BDAYCUAIDBCQJJ-DHUJRADRSA-N	515.529	3.480	0	40	KGAB	
COc1ccc(-c2nc(SCC(=O)Nc3cc(Cl)ccc3OC)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	11758135	QASVMJUROBAUIH-UHFFFAOYSA-N	527.990	3.096	0	40	KGAB	
COC(=O)C1=Cc2c(OC)cc(OC)c(OC)c2[C@H](c2cc(OC)c(OC)cc2OC)[C@@H]1C(=O)OC	17176724	YHZOHVLWMUBGAD-JTHBVZDNSA-N	502.516	3.229	0	40	KGAB	
COC(=O)Cn1c2c(sc1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)CC(=O)N2c1cccc(OC)c1	66089846	JGWLKMJEJZCKSB-KRWDZBQOSA-N	514.556	3.318	0	40	KGAB	
C[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C[C@@H]2CCCO2)cc1	100380746	BOIOJZXTZNCJBR-KJWPAHLWSA-N	549.715	3.352	0	40	KGAB	
COc1ccc(CCNC(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccco4)cc3)c(=O)c3ccccc32)cc1OC	101330730	GVUITTKFGGOEKN-UHFFFAOYSA-N	596.640	3.111	0	40	KGAB	
Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)cc1	138984175	OBCIQHZNQKKOJM-HNNXBMFYSA-N	522.783	3.395	0	40	KGAB	
COc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)cc1Cl	215936566	BDMXRDFDKHXRRQ-UHFFFAOYSA-N	554.050	3.124	0	40	KGAB	
Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)CC2)c1	216260624	ZVJJEWKLGURSNR-UHFFFAOYSA-N	557.698	3.383	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	222403652	DBKNUFQZWMGHQB-NRFANRHFSA-N	509.628	3.362	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223446677	FXGNTZHWISYWEQ-XMMPIXPASA-N	537.613	3.137	0	40	KGAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	223467599	IPJVNOOMJCMCJW-DEOSSOPVSA-N	523.655	3.486	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224054628	IXFJSPNGWLSMKS-QFIPXVFZSA-N	503.665	3.227	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	225066176	BQHLXWSBFZSGED-SFTDATJTSA-N	503.665	3.492	0	40	KGAB	
Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)c(C)c1	226037671	ABZRRLQNCUVRLD-VWLOTQADSA-N	521.639	3.343	0	40	KGAB	
COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@H](C)C(=O)NC(C)C)cc1	260754949	RLGONOQKADFUGK-HXUWFJFHSA-N	511.644	3.411	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	260900801	DVAKWYVQLZXVGR-IRLDBZIGSA-N	503.665	3.492	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc(C)c4C)CC3)C2)cc1OC	408588644	DMLPCFZRQRSMAG-OAQYLSRUSA-N	501.649	3.070	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	408986029	ONKLKUBQBUXZAT-DLBLZJNESA-N	538.622	3.223	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)N5CCOCC5)cc4)c(=O)n32)c(OC)c1	409162412	DRGFIMSKXIWHQS-DFXMODJXSA-N	654.745	3.129	0	40	KGAB	
COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1	409261536	DNFYBAPWALRLLV-UHFFFAOYSA-N	529.640	3.314	0	40	KGAB	
COc1ccccc1NC(=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	409389390	YMUUUETYFMIFJT-RRPNLBNLSA-N	639.566	3.037	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(F)cc3)C2)ccc1OCCCn1cc(C)cn1	585280765	SHJVZELZRCIWST-LJAQVGFWSA-N	540.636	3.283	0	40	KGAB	
Cc1nn(C)c(C)c1CCCNC(=O)CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1	643558968	XOYQGLJRIKIHJO-UHFFFAOYSA-N	509.695	3.090	0	40	KGAB	
O=C1NCc2ccccc2OCc2cn(nn2)CCCC12CCN(Cc1cccc(CN3CCOCC3)c1)CC2	643568898	OVCZMLNEYOCJGX-UHFFFAOYSA-N	544.700	3.382	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2F)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc3ncccc3c2)c1N	6445562	GBLAVKUIJYHQCN-UZUQRXQVSA-N	548.600	3.195	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	6488210	UCJKPUXLTNCTCC-IOKRJLGCSA-N	557.422	3.298	0	40	KGAB	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9805636	HNEKBRIKIVINOP-CYBMUJFWSA-N	518.444	3.295	0	40	KGAB	
COCCOC(=O)[C@H]1[C@@H](c2ccc(F)c(Oc3ccccc3)c2)[C@@H](C(=O)OCCOC)C(=O)C[C@]1(C)O	12402135	CFVOTOSUBYRPIK-LUFNOOMBSA-N	518.534	3.037	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1	13145859	RTPWNIHTDVIDEU-UHFFFAOYSA-N	522.693	3.210	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(O)c1	17433596	AKHHGEIBPFQUPI-AZGAKELHSA-N	548.550	3.394	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)cc1OC	22246674	WHZGFDSIRJUCCP-QHCPKHFHSA-N	527.618	3.081	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C	22247239	AEWONJVRRLIPPV-RUZDIDTESA-N	511.619	3.381	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC[C@H]1CCCO1	35363921	LZHWTBSLFVCYEU-GBOUEIDYSA-N	514.626	3.464	0	40	KGAB	biogenic
O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)N1CCN(c2ccccn2)CC1	38152196	ICNNHLXDRUUNLD-UHFFFAOYSA-N	528.016	3.422	0	40	KGAB	
CCOC(=O)C1=C(C)n2c(s/c(=C/c3cc(Br)c(O)c(OC)c3)c2=O)=N[C@@H]1c1ccc(O)c(OC)c1	53288153	AGLKALMWFDJORG-IDQDRXHYSA-N	575.437	3.098	0	40	KGAB	
CC[C@@H](c1nnnn1CCOC)N(Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	57641355	GOGQPWZXNPCIKK-QHCPKHFHSA-N	520.590	3.094	0	40	KGAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)C)N[C@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1	70712208	RVSUYFSVLQGCKJ-ZGQJUUMOSA-N	534.572	3.302	0	40	KGAB	biogenic
CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1	98005926	CRWYYVGKXMLLKH-DEOSSOPVSA-N	555.676	3.143	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC3CCCC3)c3cccs3)n2)cc1OC	100276658	MUJCXVBHVVFWAO-NBGIEHNGSA-N	554.673	3.227	0	40	KGAB	
COc1cc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC(C)(C)C)c2ccccc2F)ccc1-n1cnnn1	100353413	NPDNQERDOCSXIT-SANMLTNESA-N	557.590	3.244	0	40	KGAB	
COc1ccc([C@H](c2c(O)n(C)c(=S)[nH]c2=O)c2c(O)[nH]c(=S)n(C)c2=O)cc1CN1CCCC(C)(C)C1	102544620	VGYCQEXMBGURKJ-KRWDZBQOSA-N	559.714	3.421	0	40	KGAB	
C[C@@H](OC(=O)CCCNC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	102987367	ASCGQJUALWRFEX-MRXNPFEDSA-N	546.005	3.011	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	105498058	CDSGUCWMSYUQPN-PNZYDNNZSA-N	538.622	3.223	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	222466579	HQPUUACESDTHPQ-WZONZLPQSA-N	507.628	3.322	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222776797	VWPZGUUBGIOYJX-FQEVSTJZSA-N	552.093	3.073	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O	222808105	LYLWICBDJQQKAB-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222862062	HVXYXBXPCOHHTD-FQEVSTJZSA-N	555.628	3.050	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	222957134	AVLRDBHJUBNQCX-CQSZACIVSA-N	504.411	3.452	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223035439	WZUMMUFFWGTNMO-FQEVSTJZSA-N	503.665	3.410	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223049838	ZNINFKXPRAOZHM-QGZVFWFLSA-N	524.481	3.331	0	40	KGAB	
O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1	223220260	AVNBEIZMKFFDBT-MUUNZHRXSA-N	519.617	3.293	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223904195	INKRJSYSAWJJDR-QGZVFWFLSA-N	570.506	3.176	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1	224530562	JKLANSMAHDUICW-DEOSSOPVSA-N	503.665	3.431	0	40	KGAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224627104	XVHBBNRHNMWQNV-QFIPXVFZSA-N	503.665	3.227	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224628194	XCRVPRVIWZIMGK-DEOSSOPVSA-N	543.686	3.480	0	40	KGAB	
COCCO[C@H]1[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@H]1O	230402203	WIPCVBQXKBWNRC-NLLMHJBRSA-N	618.683	3.161	0	40	KGAB	
O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1cccnc1)CC2=O)NCCN1CCCC1	253400889	MDEYRWUKLRCIEC-WWDVCAKQSA-N	531.701	3.099	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	260864276	ABOYYFUVRNSCIW-SBUREZEXSA-N	525.618	3.462	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC(C)(C)C)c1ccc2c(c1)OCCO2	260871342	AZCMFRWTCDNPIP-HXUWFJFHSA-N	531.675	3.254	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260887855	KNBXODDHKDCHEB-GOSISDBHSA-N	510.056	3.304	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	260906769	FIGNJKGRBZLHLN-ROUUACIJSA-N	540.082	3.455	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O	260994748	QQHVTAWTQFAPNL-VQTJNVASSA-N	503.665	3.356	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C)ccc3C)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408883286	OZTWVORNVFXPCI-YMSBRDKKSA-N	507.612	3.454	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(I)c1OCC(=O)O	409241470	NOGOGJNOZISUCJ-CXUHLZMHSA-N	522.295	3.246	0	40	KGAB	
COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccc(F)cc2)ccc1OC(C)=O	409384567	CVALVMWMRKWYEE-CLJLJLNGSA-N	627.530	3.168	0	40	KGAB	
COCCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	409411395	WBCRNRLBSIQDCZ-UHFFFAOYSA-N	527.599	3.157	0	40	KGAB	
COc1cccc(C(=O)N2CCC3(CCCCc4ccccc4OCCNC(=O)[C@H](C)NC3=O)CC2)c1	643564951	OYMWIHQDBSGDPD-NRFANRHFSA-N	507.631	3.344	0	40	KGAB	
Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	645224	FJHZDPHLMWCIGF-UHFFFAOYSA-N	504.948	3.364	0	40	KGAB	
O=S(=O)(c1ccc(F)cc1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)CC1	6161809	ODFPXEAJQBWMHB-UHFFFAOYSA-N	502.959	3.336	0	40	KGAB	
COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c(=O)[nH]c2c1	8608241	JIFVRLNIFMLFIB-UHFFFAOYSA-N	527.021	3.347	0	40	KGAB	
CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3C1(C)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]21	8989885	PUAFOKDSVWWACP-YOFWZTOFSA-N	526.589	3.119	0	40	KGAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O	14154427	LFMAUUUUOHTDNR-UHFFFAOYSA-N	508.811	3.428	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2ccc(F)cc2)cc1	19855832	ULASURGHWCOPKR-UHFFFAOYSA-N	511.575	3.441	0	40	KGAB	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1	38141716	TWQWRHIQRAZHPR-LMWUAZJOSA-N	576.639	3.007	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OCC(=O)O)c4)c(=O)n32)cc1	97959066	LWRLCERAFCMJIN-MZANGIHLSA-N	555.612	3.346	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1	215992440	QTYHVPGORKVLHP-UHFFFAOYSA-N	559.670	3.411	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222420977	XIAUFPATVIAWOZ-OAQYLSRUSA-N	539.654	3.371	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	222877679	YOUCLGIPCQNJSD-SFHVURJKSA-N	507.628	3.322	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	223050280	QIZPWJNCTDLDKL-OAHLLOKOSA-N	530.872	3.422	0	40	KGAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223478210	LLWOYXZIQGOWER-GOSISDBHSA-N	500.448	3.355	0	40	KGAB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224411138	ODWATFXQRWFWPQ-HSZRJFAPSA-N	588.148	3.263	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)Oc3ccc(C(C)(C)C)cc32)cc1	224478003	VJYKUYXQWSSKNY-PMERELPUSA-N	673.810	3.165	0	40	KGAB	
CCOc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1	224543480	BNOMECDVRSVUHS-UHFFFAOYSA-N	523.655	3.429	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224768110	PAPQMFQQULNGSX-QFIPXVFZSA-N	517.623	3.330	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2	224969992	LTPYIRCEDNAOHG-FQEVSTJZSA-N	559.685	3.446	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	226000968	CJWOUWXMFWOKDR-UHFFFAOYSA-N	550.102	3.242	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	260752809	DIEVZJZBBMCRPE-HXUWFJFHSA-N	503.665	3.226	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1	408681286	RJVVYWQUYAOPOQ-UHFFFAOYSA-N	512.660	3.045	0	40	KGAB	
CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)O)cc4)c(=O)n32)cc1	408920956	MCYMNSXPQWRABF-DNQIBQKISA-N	538.647	3.372	0	40	KGAB	
Cc1ccccc1C(=O)NCc1nn(CC(=O)Nc2ccc(I)cc2)c(=S)n1C	409173309	IKCKTPXGMAFBII-UHFFFAOYSA-N	521.384	3.433	0	40	KGAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(I)cc3C)n2C)cc1	409356702	NNRCBFDYFKUADE-UHFFFAOYSA-N	551.410	3.398	0	40	KGAB	
Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc12	1382057	FRLDDPRAMDOQHR-MUUNZHRXSA-N	553.623	3.409	0	40	KGAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4cccc(Cl)c4)CC3)cc2c1	6176780	XPZRGKPRNJDIJD-RCZVLFRGSA-N	536.036	3.267	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2cc(OC)ccc2OC)c(OC)c1	6924638	QQZWGTSLMHKGFG-XMMPIXPASA-N	583.667	3.306	0	40	KGAB	
CN1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)(N(Cc2ccco2)C(=O)CN2C[C@H](c3ccccc3)NC2=S)CC1	8695946	YGEUQVZGHJMRKH-GDLZYMKVSA-N	616.788	3.479	0	40	KGAB	
COc1cc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)ccc1O	12479827	MEZXAMDDRZFGOP-QFIPXVFZSA-N	525.631	3.397	0	40	KGAB	
Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)[C@@H]3CCCN3C(=O)NC3CCCCC3)s2)cc1	12638977	QLBJBSLIEBBJKL-IBGZPJMESA-N	505.666	3.308	0	40	KGAB	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1	12876975	NMFVRNYQOODCKN-SFHVURJKSA-N	521.686	3.322	0	40	KGAB	
COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1	19372417	DDWOUOQYBBVIFY-UHFFFAOYSA-N	529.391	3.202	0	40	KGAB	
Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1	19940596	ZPOHPFQLKFAJSS-RCZVLFRGSA-N	503.582	3.053	0	40	KGAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	60028727	GAZFOPGNEIVXEG-HXUWFJFHSA-N	538.051	3.423	0	40	KGAB	
CC1(C)C[C@H](NC(=O)CSc2nnnn2-c2ccccc2)C[C@@](C)(CNC(=O)CSc2nnnn2-c2ccccc2)C1	96022122	KOTDICDAMJYQNG-WTYVLRPYSA-N	606.782	3.340	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2	100337576	YJGOUCXFZWWBBH-PIIWDFAUSA-N	545.571	3.411	0	40	KGAB	
C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl	101947375	ORYWISBHQGWJKP-DYZYQPBXSA-N	529.320	3.222	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cccc(C)c3)S(=O)(=O)c3ccc(C)cc3)CC2)cc1	113633615	GIPUBBCLHBMPNW-UHFFFAOYSA-N	541.695	3.340	0	40	KGAB	
O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1	216377957	AMJQLDQWORGGNR-UHFFFAOYSA-N	520.032	3.288	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222531558	LPCJOAYGCZKZPL-UZUQRXQVSA-N	525.618	3.462	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	222557556	WJNRCLTWRWDENQ-VWLOTQADSA-N	511.619	3.286	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222561360	MWNWKIZYHBSCKI-VWLOTQADSA-N	541.645	3.295	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1	222671889	HBNDDCFIDCHDEF-UHFFFAOYSA-N	531.656	3.084	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223029863	GYSOQLXYLIDKCU-HXUWFJFHSA-N	510.454	3.077	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223166834	VZBDOJXAIXLLLM-LJQANCHMSA-N	530.872	3.422	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223484531	KAUSAUCVICYILK-AREMUKBSSA-N	558.651	3.354	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	223868415	BGXSXGLWEKCYJB-OAHLLOKOSA-N	501.983	3.328	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225106503	YLNAYGJFZBXQHK-VQTJNVASSA-N	519.664	3.110	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1S(=O)(=O)N1CCN(C)CC1	225197446	VTNZIRDSAQBBHA-UHFFFAOYSA-N	605.551	3.143	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225510257	LCICSMDZAKEVEO-ZJSXRUAMSA-N	502.681	3.330	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225623745	FPWCLGQYQNDMNW-OAHLLOKOSA-N	544.457	3.430	0	40	KGAB	
C[C@H](C(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O)N1C(=O)[C@@H]2CCCC[C@H]2C1=O	245237547	MTVRNILPOZADTJ-FSPWUOQZSA-N	505.980	3.349	0	40	KGAB	
CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1	408596358	SEVWSMSZGRQXHX-UHFFFAOYSA-N	510.996	3.335	0	40	KGAB	
COCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1	408694527	JCJPDOMUZLKSFQ-UHFFFAOYSA-N	508.040	3.287	0	40	KGAB	
CCOC(=O)COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)c1	408824089	GXSRIGDDXUOFPA-BQKWAYIGSA-N	520.607	3.049	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C3\C(=O)N(C)c4ccc(Br)cc43)c2=O)=N1	409121452	ZXZFKAGCNZNAGK-KXNAUXDSSA-N	610.486	3.416	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(F)cc1	409159814	ABKPMQYBTYHKMY-JBCNATCCSA-N	570.440	3.437	0	40	KGAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC(=O)N1CCOCC1	409197051	UVZAGHMNLHXESN-HAHDFKILSA-N	539.610	3.306	0	40	KGAB	
COCC(=O)N1CCN(Cc2ccc(OCCCn3cc(C)cn3)c(OC)c2)C[C@](O)(COc2ccc(C)cc2)C1	585280475	ODZOKMFHPNZZAX-WJOKGBTCSA-N	566.699	3.078	0	40	KGAB	
O=S(=O)(Nc1cccc(C2=NCCN2)c1)c1ccc2c(S(=O)(=O)Nc3cccc(C4=NCCN4)c3)cccc2c1	1670609	IAHOBEQSPQESET-UHFFFAOYSA-N	574.688	3.141	0	40	KGAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc2c1CCN(C(C)=O)C2	3007249	IARRKEZHUKBLFR-OAHLLOKOSA-N	519.645	3.255	0	40	KGAB	
CN(C(=O)CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)[C@@H]1CCS(=O)(=O)C1	3411244	ZABWMFZBYIYWHO-CLXYIWAZSA-N	525.555	3.003	0	40	KGAB	
CC[C@H](C)[C@@H](C(=O)N1CCOCCOCCN(C(=O)[C@@H]([C@@H](C)CC)N2C(=O)c3ccccc3C2=O)CCOCC1)N1C(=O)c2ccccc2C1=O	4018396	KZKVBXHSYOGCNU-NWDGNEFISA-N	704.821	3.129	0	40	KGAB	
CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC(C)(C)C)c1ccc(F)cc1	6511788	MKUXQVFUCPVURF-QHCPKHFHSA-N	513.618	3.207	0	40	KGAB	
COc1cc(C(=O)OCc2nc3ccsc3c(=O)[nH]2)cc(CN2C(=O)c3ccccc3C2=O)c1OC	12568152	HJTFTWMOTOMYHE-UHFFFAOYSA-N	505.508	3.155	0	40	KGAB	
CCCCCN(C(=O)CCC(=O)O[C@H](C)C(=O)c1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O	12869081	NJURXKCQENRNNF-GOSISDBHSA-N	500.596	3.037	0	40	KGAB	
O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1	59522402	NUMIPUUXJOWMGB-UHFFFAOYSA-N	532.044	3.334	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	59837521	ULHPRBREKRFDMV-UHFFFAOYSA-N	585.748	3.420	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC	59838309	LXGMFVAQPWWTEV-AREMUKBSSA-N	601.747	3.084	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c(C)c2)cc1C	59852121	MSQFEILXZVVIMQ-UHFFFAOYSA-N	587.720	3.129	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Oc2c(Br)cc(Br)c3cccnc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	98000244	FNOOSGJEDZPNAA-PHNZBSFLSA-N	633.242	3.222	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(Cl)cc2)c1N	100290730	KTCIVLIJFLRVDB-FXAWDEMLSA-N	531.997	3.300	0	40	KGAB	
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)Nc1ccccc1	100380913	RIURXAQVGBRFNG-QFIPXVFZSA-N	535.688	3.106	0	40	KGAB	
CCOC(=O)C1=C(CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)NC(=O)N[C@@H]1c1ccc(OC)cc1	102226185	OMYVFHOJHYOSEA-OAQYLSRUSA-N	532.582	3.081	0	40	KGAB	
COC(=O)[C@H]1O[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C	139371397	UVVZYXYYDVUAQO-CWLGOENISA-N	544.638	3.347	0	40	KGAB	
CCc1c(N(C=O)c2ccccn2)ccc2c1N([C@@H](C)C(=O)O)[C@@H](CNc1ccc(C(=N)N)cc1)N2C	205052437	HCXMGQPUAJUIRZ-XDHUDOTRSA-N	501.591	3.390	0	40	KGAB	
COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1NC(=O)CSc1nnc(C)s1	215687826	ZMLGPVWQAPTDJW-UHFFFAOYSA-N	501.542	3.354	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222814838	OCOLTWCHYKMILS-KRWDZBQOSA-N	527.062	3.424	0	40	KGAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)c2ccccc2O1	222897968	LZBMNMGBYFAFFE-SANMLTNESA-N	519.623	3.171	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C(=O)NC)c2ccccc2)cc1	223516724	GCBJWCJDLRBFRO-MHZLTWQESA-N	523.655	3.442	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223911454	QRPQQBFKASEZMD-MRXNPFEDSA-N	528.444	3.298	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223989027	ZZVJQMJIAOIEHT-HFZDXXHNSA-N	563.676	3.395	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224072871	RZGMHBFRLNGAEG-NRFANRHFSA-N	573.712	3.489	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224806123	KMAGRPHQXBKWCT-QGZVFWFLSA-N	506.024	3.208	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224953195	QVJJJGLFOIYSBA-QHCPKHFHSA-N	533.691	3.092	0	40	KGAB	
COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)c(OC)c1	225421690	ROTZVZBLYRCFGK-FCHUYYIVSA-N	501.634	3.087	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225717683	AKLIEXHTVCMNGW-QHCPKHFHSA-N	531.675	3.336	0	40	KGAB	
C[C@]1(O)CCN(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C[C@@H]1Oc1cccc(Cl)c1	257230072	GARHWFFJUSASCR-ZCYQVOJMSA-N	522.067	3.357	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	261016976	VNMOLWFZZIOGMJ-NHCUHLMSSA-N	503.665	3.492	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	408619103	MARLKLOVINYNFU-UHFFFAOYSA-N	512.540	3.102	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)cc(C)c1Br	408653581	IOUITICCXYVFDB-OAHLLOKOSA-N	522.783	3.395	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408834010	UFFYBJQBQTYHOU-AGIMELGASA-N	601.475	3.341	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1	408938343	QDKBLHYGJRHCOB-UHFFFAOYSA-N	528.439	3.470	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1	409159262	ZXFVIEVBQQLUEL-MTCCXWIASA-N	669.756	3.190	0	40	KGAB	
CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCNS(=O)(=O)c3c(C)noc3C)Cc3ccccc31)N2Cc1ccncc1	643567358	DDMDVOUNTPNRJR-SXOMAYOGSA-N	594.738	3.173	0	40	KGAB	
O=c1c(Cc2ccc(OS(=O)(=O)O)cc2)nc2c(Cc3ccccc3)[nH]c(-c3ccc(OS(=O)(=O)O)cc3)cn1-2	2598966	PTGHKNQEZNRQKY-UHFFFAOYSA-N	583.600	3.210	0	40	KGAB	biogenic,in-vitro
CC(C)CCNC(=O)[C@H](c1ccc(Cl)cc1)N(CCCO)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6134451	WFTXIYTUJBOGLA-QHCPKHFHSA-N	517.005	3.247	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1	6904150	MXENCLHQWFTMKU-UFHPHHKVSA-N	559.598	3.422	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@@H]1c1cc(Br)c(OC)cc1OC	8425372	VLTRCYIGAHAPGP-BJJGPXNVSA-N	559.438	3.284	0	40	KGAB	
COc1ccc([C@@H](Nc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)C(=O)NC(C)(C)C)cc1OC	12714628	QRUCZCIJHDFIAF-WMZHIEFXSA-N	505.637	3.229	0	40	KGAB	
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	19941312	MXZLCVZADAOCGR-VWLOTQADSA-N	509.570	3.012	0	40	KGAB	
COc1ccc([C@H](CNC(=O)[C@H](CCSC)NC(=O)c2ccccc2Cl)N2CCOCC2)cc1	32969169	LOFVRFUJKRVMRM-GOTSBHOMSA-N	506.068	3.390	0	40	KGAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)N1CCC[C@@H]1C(=O)O	38139910	JXLKCKHEADTSCK-FOEQJRRESA-N	528.609	3.244	0	40	KGAB	biogenic
COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)Nc3cccc(NC(C)=O)c3)co1)CC2	49543577	FAAYPHHOKUNNHH-UHFFFAOYSA-N	507.543	3.191	0	40	KGAB	biogenic
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1C(=O)N1CCC(C)CC1	59924337	QLMNOGQMZDQYOQ-UHFFFAOYSA-N	559.670	3.267	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	97962801	UKMVSYFIXMEVOT-PDRCNJOPSA-N	584.698	3.289	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccc(C)cc3)c(=O)c3ccccc32)cc1	101332043	ZFPDZBMLWRXYEQ-UHFFFAOYSA-N	556.619	3.384	0	40	KGAB	
CC(C)C(=O)OCCN(CCOC(=O)C(C)C)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C(=O)C(C)C	102605616	IPLSGTFKTOCACG-UHFFFAOYSA-N	546.642	3.372	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	102631347	AKNSYGQQPLNTLR-WPUHHHFCSA-N	527.602	3.348	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3O)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	107654048	RJECGXLLYVPLME-XPCGLTFESA-N	538.622	3.308	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223013688	SZKXZENVGIIKGA-HXUWFJFHSA-N	519.664	3.112	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223072204	YTSUNRBYBCNDQF-FQEVSTJZSA-N	501.649	3.297	0	40	KGAB	
COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCCN1CCOCC1	223207969	FRYGBNWVSGZLBQ-JWQCQUIFSA-N	505.644	3.354	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223608448	FXXDFXAIFQGGHG-QGZVFWFLSA-N	510.454	3.077	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	223989361	VUZPMXXOCOLMRE-KRWDZBQOSA-N	540.480	3.086	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225567753	UIGJJQIKABJRHS-AREMUKBSSA-N	540.661	3.133	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(N(C)C)o3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408933996	CDVGTJCLOZCLPY-WSDUQJHMSA-N	566.861	3.492	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1	409319536	HXOFXNDMYLKUCR-UHFFFAOYSA-N	559.666	3.322	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCCCc3nnc4ccccn34)c(=O)cc1[C@@H](NC(C)=O)CC2	604405093	QALAHXOIKMIIBY-CYFREDJKSA-N	614.703	3.455	0	40	KGAB	biogenic
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1	3375900	BJOIBMMDFASIPK-HXUWFJFHSA-N	535.622	3.459	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	6301161	UPEARVRQUOEOAN-AREMUKBSSA-N	541.587	3.459	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	8454180	MUSVFDFXDDAYOK-UQTDQPHJSA-N	537.638	3.015	0	40	KGAB	
CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)scc12	11757908	WLRCUJRGSKCCDS-UHFFFAOYSA-N	582.660	3.206	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C	11758191	ALXKRKCKEZPQDS-UHFFFAOYSA-N	515.954	3.226	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1	12521206	AGNWDDKWTKGZKN-UHFFFAOYSA-N	509.584	3.183	0	40	KGAB	
CC(C)NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nnc(SCC(=O)NC(C)(C)C)n3c2c1	33256726	FDNGPAFVTYPRNI-UHFFFAOYSA-N	506.632	3.238	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1	33939984	OIAMYOZQFUGTDR-BCYBXAMJSA-N	521.639	3.227	0	40	KGAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(c2ccccc2F)CC1	59651179	BAILMPMFOYRFTF-UHFFFAOYSA-N	529.565	3.280	0	40	KGAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	59838438	YOPJNUWRDUAYCK-UHFFFAOYSA-N	540.107	3.232	0	40	KGAB	
CN1C(=O)C(Cc2c(Cl)cccc2Cl)(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(=O)N(C)C1=S	70670075	NWAGSDVYYITWJG-CVEARBPZSA-N	533.481	3.019	0	40	KGAB	
CCOc1ccc(N2C[C@H](C(=O)NCCN3C(=O)S/C(=C/c4ccc(OC)cc4)C3=O)CC2=O)cc1	97675916	CLEVUAJSJBMNRD-SDLXJUDFSA-N	509.584	3.300	0	40	KGAB	
CC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)co2)s1	97990821	KPYORKQQFBLGAG-UHFFFAOYSA-N	550.640	3.136	0	40	KGAB	
CC[C@@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12	101385795	MRUWBHGTOXJEKG-XXBNENTESA-N	532.670	3.032	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc2c(c1)OCCO2	112236867	KCWAJFUUAJGEKK-UHFFFAOYSA-N	531.612	3.053	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222611661	UFYCQSDEQMQEOT-SFHVURJKSA-N	561.607	3.341	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222640415	XDYGQURGVWLJNQ-QHCPKHFHSA-N	520.671	3.387	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	222802393	GURNDCXEJIVOBI-HXUWFJFHSA-N	555.653	3.071	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222894437	CNEJYVNXTKIJKT-XMMPIXPASA-N	561.701	3.345	0	40	KGAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224005541	AEAUAAHYXBGJQH-AREMUKBSSA-N	565.692	3.390	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	224045036	PXNNHECUYMAQSE-FQEVSTJZSA-N	519.664	3.194	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccc(F)cc2)cc1OC	224295998	DRGYQLRJNDEKPT-UHFFFAOYSA-N	621.709	3.018	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224751961	MWVTXVMEYZCZGN-JOCHJYFZSA-N	537.654	3.189	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224764313	URWHZJRTHKXGBG-HXUWFJFHSA-N	517.648	3.213	0	40	KGAB	
O=C(Nc1ccccc1F)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N(Cc1cccs1)[C@H]3C(=O)NCc1ccccc1	245230105	LQXVQUQYORGGFS-USHMZBSOSA-N	517.582	3.493	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C(=O)Nc4cc(C)on4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)c1	245230440	RNRGLVKXONCARU-AGMCLCHKSA-N	532.597	3.318	0	40	KGAB	
COc1ccc([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	253387624	RTSLCKYZGHFXEN-RGKKAASSSA-N	528.652	3.418	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	260572110	HRUDHAUFSOZPHH-OAQYLSRUSA-N	509.628	3.444	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260766407	GRGZOQNIFUNBIL-QGZVFWFLSA-N	540.082	3.455	0	40	KGAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCCCN1CCOCC1	408624180	UVVASYIUPCSDRI-UHFFFAOYSA-N	500.448	3.023	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	409097228	LUCZOSSSBBLXLU-YSSBIZNGSA-N	564.645	3.350	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1ccc(SC)cc1	409115625	NCZCKKVSTPJQQX-LCPUNJGISA-N	526.039	3.496	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2)cc1OC	409180527	ZBJJJOOYTGCLBI-UHFFFAOYSA-N	513.591	3.387	0	40	KGAB	
COc1ccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccccc3)C2)cc1OCCCn1cc(C)cn1	585279025	BWBMAZMLZLHZLA-LJAQVGFWSA-N	522.646	3.143	0	40	KGAB	
CS(=O)(=O)N1CCC[C@H](c2cnc(CCC(=O)N3CCC4(CCCCCc5ccccc5OCCNC4=O)CC3)cn2)C1	643559351	HWPJJWXLOLNILT-SANMLTNESA-N	611.809	3.469	0	40	KGAB	
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)cc1	643578541	FVARYJLJFGKJSH-WIRXVTQYSA-N	594.753	3.475	0	40	KGAB	
CN1CCOc2ccccc2C(=O)N[C@H](C(=O)N(C)CCOc2ccc(Cl)cc2)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C1=O	643579879	GYPLUPHDHDBVRF-NSOVKSMOSA-N	637.133	3.040	0	40	KGAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccncc2)cc1	904010	BGNJQWUZQBRDFB-RSXGOPAZSA-N	562.030	3.467	0	40	KGAB	
CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2c1CCN(C)C2	2725184	UPOGUMMSXBRUES-UHFFFAOYSA-N	512.657	3.169	0	40	KGAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5ccc(F)cc5)o4)[C@@H]3SC2)s1	2797939	YXVNTTWFDYCVSB-UWJYYQICSA-N	562.626	3.302	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1	6462199	LUEFJNUVCNEOIW-NRFANRHFSA-N	541.630	3.240	0	40	KGAB	
CCOc1ccc(-n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nnc2-c2cccnc2)cc1	12563715	RSIDBLVXKBUHIK-UHFFFAOYSA-N	510.601	3.106	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cccc(O)c3)c2=O)=N1	16637504	UZIQIJGBBLHDGB-IGSWSUAKSA-N	508.596	3.301	0	40	KGAB	
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCc1ccccc1-n1ccnc1	20106085	UCQBESKHPCESIM-UHFFFAOYSA-N	504.568	3.155	0	40	KGAB	
COC(=O)c1ccc(NC(=O)CSc2nn3c(SCC(=O)Nc4ccc(C(=O)OC)cc4)nnc3s2)cc1	33355327	BSNFKWXCKXWMFJ-UHFFFAOYSA-N	572.650	3.221	0	40	KGAB	
C[C@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21	72332051	VCZHLSCEJWAARA-LJQANCHMSA-N	516.598	3.106	0	40	KGAB	
Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1	97982921	DDNFKMQUQCKTOV-UHFFFAOYSA-N	533.603	3.208	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C/c3ccc(N4CCN(C)CC4)o3)c2=O)=N1	101381496	YTVYRTFEBGVTGM-WTDOPDLHSA-N	557.651	3.358	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3sc4nc(C)[nH]c(=O)c4c3C)ccc2N2CCOCC2)cc1	103012005	VYIPGSHXOZPLMO-UHFFFAOYSA-N	569.665	3.500	0	40	KGAB	
CCOC(=O)C1(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cc(OC)ccc4OC)C3)cc2)CC1	222569381	VVDLXUYOVCVGFJ-SFHVURJKSA-N	516.616	3.338	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223305019	MJXSLWDXKTWCNH-QFIPXVFZSA-N	520.671	3.469	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	223435119	DRWKGBCYPKBVNC-SFHVURJKSA-N	516.447	3.321	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O	223445711	SPLMBXOAJDNIPG-QHCPKHFHSA-N	503.665	3.412	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223764049	OHCQAZSMINNLMJ-MHZLTWQESA-N	570.687	3.223	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)NCCc1ccc(F)cc1)c1ccc(I)cc1	224723171	NHFMSWBIOAJOPG-UHFFFAOYSA-N	504.365	3.335	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2)cc1OC	224991857	OYCRWEWBXNOGKE-UHFFFAOYSA-N	511.600	3.374	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	225174379	DCPDANGIMHJESE-JOCHJYFZSA-N	503.665	3.493	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2	225564964	XGUPBHRVBVVUEH-VWLOTQADSA-N	551.665	3.266	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4nc(C)cc(O)n4)c3)C2)c1	260723302	XPQJOLYCVGADMQ-SFHVURJKSA-N	512.588	3.214	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1OC	260728354	AMIARNNULSFJCG-MUAVYFROSA-N	593.702	3.258	0	40	KGAB	
CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	260759010	NMGRYPWIJHEEJW-AREMUKBSSA-N	507.656	3.401	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC)S(C)(=O)=O	260765832	SGMOWEMKEZLGKN-RUZDIDTESA-N	541.645	3.377	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408590019	GQRBMCFGGNPMCD-UHFFFAOYSA-N	536.050	3.013	0	40	KGAB	
COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2C)CC1=O	408661488	VZNZNIZIMRYRSK-CYBMUJFWSA-N	568.808	3.103	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	408714694	VKKQHDACTIEIFN-RUZDIDTESA-N	541.651	3.207	0	40	KGAB	
O=C(CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O)Nc1ccc2c(c1)OCCO2	409204031	BWLNWTSZAJQMRU-IUXPMGMMSA-N	538.319	3.443	0	40	KGAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cc(Br)cc(I)c2O)C1=O	409233862	UFIHWTREDYOZTC-AUWJEWJLSA-N	572.153	3.299	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(OCC)c3)c(=O)n2[C@@H]1c1cccc(Br)c1	409331310	AJFAEDRXEBHMJH-MVQVQHCTSA-N	601.475	3.423	0	40	KGAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)Nc1ccc(Br)cc1F	3292820	XHKJIWSGNDHJKS-UHFFFAOYSA-N	530.441	3.055	0	40	KGAB	
CN1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)(N(Cc2cccnc2)C(=O)CN2C[C@@H](c3ccccc3)NC2=S)CC1	8695943	PTVPFKTVUOBZHW-PMERELPUSA-N	627.815	3.281	0	40	KGAB	
COc1ccccc1[C@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N(C)C	12520966	DENLMFIWCYKXPE-QFIPXVFZSA-N	511.600	3.300	0	40	KGAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1ccc(Br)cc1	16009956	ZODYYVLSJFNACI-AVJFOWIRSA-N	518.367	3.322	0	40	KGAB	
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	20030613	CTNYMABTVBDDFJ-UHFFFAOYSA-N	519.689	3.111	0	40	KGAB	
CC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)CC1	20488921	CVHTVCDLNSQXTG-UHFFFAOYSA-N	500.503	3.229	0	40	KGAB	
Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)nc2s1	41077578	YJBONOCTCQOPLI-UHFFFAOYSA-N	504.572	3.205	0	40	KGAB	
Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1	57607710	WZIBXLSANVJOJH-NRFANRHFSA-N	502.575	3.242	0	40	KGAB	
CCCC(=O)N[C@@](Nc1cc([C@@](O)(C(=O)OCC)C(F)(F)F)ccc1OC)(C(=O)OCC)C(F)(F)F	97949484	UQODUVOHESJSJX-MOPGFXCFSA-N	532.434	3.158	0	40	KGAB	
O=C([C@H]1COc2ccccc2O1)N1CCN([C@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)CC1	101312726	SPDVKWCZFOOTDR-JYFHCDHNSA-N	513.550	3.095	0	40	KGAB	
CCC[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)CC1)C(=O)O	101374486	JWIDVMHFERBKOK-KGVIQGDOSA-N	500.592	3.335	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222611592	UFYCQSDEQMQEOT-GOSISDBHSA-N	561.607	3.341	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1	222880068	MOULZYYIMJTIOZ-JOCHJYFZSA-N	523.655	3.405	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223067368	VCNGZHOPMVMCEW-IBGZPJMESA-N	553.523	3.232	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223306238	QHJHSNRSIVVCCF-GOSISDBHSA-N	516.447	3.321	0	40	KGAB	
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)c(C)n1-n1cnnc1	223924523	AGNMGBPSMYHJJU-JWQCQUIFSA-N	500.632	3.417	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224175424	KALDDEFTLPOYSG-QFIPXVFZSA-N	503.665	3.493	0	40	KGAB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O	224335245	ZOLREXCPJHLDGU-QFIPXVFZSA-N	562.085	3.003	0	40	KGAB	
CCCCOC(=O)c1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1	224375056	LSKUPYSDUJVKED-UHFFFAOYSA-N	504.605	3.244	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224688701	YBOUIKUTPULSEH-QFIPXVFZSA-N	552.093	3.457	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224875812	SEVPEYIDPXVSHS-IBGZPJMESA-N	507.628	3.324	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O	224995098	JENVSSZEEYRMFL-SFHVURJKSA-N	554.507	3.476	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225026049	USFAVTRYSYQYKZ-MRXNPFEDSA-N	514.019	3.197	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	225190104	RYUXBSVKXIBVBF-LJQANCHMSA-N	535.638	3.087	0	40	KGAB	
COc1ccc(NC(=O)COc2ccc(Cl)cc2/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1	256055643	OIWRXZDBQOICMF-BKUYFWCQSA-N	519.970	3.440	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)C2)cc1	260753504	ZGKHEBDVZTYHMX-AJTFRIOCSA-N	549.649	3.207	0	40	KGAB	
COc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	260929404	WFMJJIQFFHLZEQ-HXUWFJFHSA-N	547.674	3.160	0	40	KGAB	
O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1ccc(N2CCOCC2)c(Cl)c1	408541779	FTZVTBMQVGTJLG-UHFFFAOYSA-N	542.065	3.095	0	40	KGAB	
Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	409359896	OAYPOSUVUJSLKW-UHFFFAOYSA-N	519.458	3.493	0	40	KGAB	
CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCCc2ccccc2)CCC(=O)NC2(CCCC2)C(=O)N1	643579369	UZNXQBFVQGWEII-IZZNHLLZSA-N	562.711	3.276	0	40	KGAB	
COc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(C(=O)CCCn3cncn3)CC2)c1	2037895082	YWXCYFGOKWVGGU-UHFFFAOYSA-N	504.635	3.355	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc3ncccc3c2)c1N	6444610	DNJWLNURNRCFLN-WMZHIEFXSA-N	548.600	3.195	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1	7059659	QKAAFRDPHCRAAL-OAQYLSRUSA-N	511.604	3.258	0	40	KGAB	
O=C(NC[C@H]1CCCO1)[C@@H](c1cccs1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCC1	8677086	IXVNMHKBGZUMBO-DYESRHJHSA-N	500.650	3.271	0	40	KGAB	
Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1cccn1C	12480348	DVGWQMNICQHLCG-NEKDWFFYSA-N	514.630	3.186	0	40	KGAB	
C[C@@H]1C(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C(=O)N1c1ccc(Cl)cc1	14137488	DYHBOMHKIHGDIV-MRXNPFEDSA-N	504.996	3.310	0	40	KGAB	
CC(C)(C)C(=O)OC[C@H]1O[C@@H](N)[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C	16322714	IPRZVEFFDTWBGV-DFBDCSAJSA-N	515.644	3.133	0	40	KGAB	
Cc1cc(C)c2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1	19940978	WZSRDXJLTAQNQR-BKMJKUGQSA-N	517.609	3.361	0	40	KGAB	
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1	19949357	MGXNUVQLUMCFLT-QGZVFWFLSA-N	508.575	3.227	0	40	KGAB	
COc1ccc(OC)c(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1	32640350	GCXDPXYJGYIIRN-HKUYNNGSSA-N	510.037	3.379	0	40	KGAB	
O=C(COC(=O)c1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	32943309	AXDRFIQDNOCVSK-UHFFFAOYSA-N	507.779	3.463	0	40	KGAB	
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C(=O)N[C@H](C(=O)O)c3ccccc3)CC2)cc1	70687807	ABOAHGCTQCWTIX-SVBPBHIXSA-N	563.676	3.065	0	40	KGAB	biogenic
CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)N[C@@H](C(=O)O)C(C)C	70699715	KNIMEWWMESSRKF-PHOCIQLESA-N	530.625	3.394	0	40	KGAB	biogenic
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	215904761	DBWPEWLCUQIQKY-UHFFFAOYSA-N	577.681	3.233	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222396737	FGRPDQDOZAOFPH-JOCHJYFZSA-N	517.648	3.212	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	222878545	WMAOWWSHYRGXRE-NRFANRHFSA-N	509.628	3.096	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225672102	RHTPXDOYZHSBBW-KRWDZBQOSA-N	529.581	3.422	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225707628	ICXBFRCHUHEHOT-NRFANRHFSA-N	510.056	3.447	0	40	KGAB	
CN(CC(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1	226020436	WQCMLARVZACHFA-DEOSSOPVSA-N	528.030	3.114	0	40	KGAB	
c1ccc2c(c1)C1=Nc3c4ccccc4c4n3[Sn]35n6c(c7ccccc7c6=NC6=[N+]3C(=N4)c3ccccc36)=NC2=[N+]15	231921675	KTPWWAZOLZQZFB-UHFFFAOYSA-N	631.247	3.424	0	40	KGAB	
Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CC(=O)O)Cc1c(F)cccc1Cl	257302440	SCYSGRQGGDZNIV-UHFFFAOYSA-N	521.977	3.362	0	40	KGAB	
COc1ccc2c(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	257344300	ZWNHJWMCWRCBKZ-WQPSAOEMSA-N	531.650	3.320	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)Cc1ccccc1	260719638	KWHBXDNNGXVQMA-SSEXGKCCSA-N	627.207	3.190	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261026359	WOVLYMZIIZZBHI-MSOLQXFVSA-N	540.082	3.455	0	40	KGAB	
CC(C)(C)c1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1	408658823	RMQXVZJYZPKARE-INIZCTEOSA-N	516.392	3.422	0	40	KGAB	
COc1ccc(OC)c(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1	408679239	GJNIKSGXDRAXKM-LPYSSPEISA-N	540.572	3.466	0	40	KGAB	
Cc1cc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)ccc1Br	408829321	PBNPTPMKPORUQJ-QHCPKHFHSA-N	578.510	3.460	0	40	KGAB	
O=C(C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N1CCN(c2ccc(F)cc2)CC1	408972774	XAVQKQHROWPCCJ-UHFFFAOYSA-N	510.429	3.338	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409096187	KBIYRGATJZWYNK-NAIWQIQESA-N	623.728	3.071	0	40	KGAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(Br)cc1OCC(=O)O	409097858	OSECCZFAGPWIKD-GIDUJCDVSA-N	502.339	3.299	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	409154558	OYQQKSMDVRCLDC-CCLVUABDSA-N	635.739	3.215	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(I)c1O	409221451	QLQXOMSPMWFBMM-LICLKQGHSA-N	535.338	3.489	0	40	KGAB	
COc1cc([C@@H](CC(=O)NCCC(=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	1547138507	BMPZHQLYPWFDCR-NEKDWFFYSA-N	778.856	3.348	0	40	KGAB	biogenic
O=S(=O)(NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccccn2)cc1	933779	SCDZEAXPKFBHIV-QFIPXVFZSA-N	519.620	3.069	0	40	KGAB	
COc1cc2c(cc1OC)[C@@H]1CC3(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C[C@@H]3CO)[C@H](CO)CN1CC2	4972685	QJHZBKCUEXKPSQ-KVBKHCHESA-N	538.685	3.230	0	40	KGAB	
CS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2Cc2ccco2)cc1	6088793	SAYWINJYJSSPLR-UHFFFAOYSA-N	527.584	3.417	0	40	KGAB	
COc1cc(C(=O)N2CCC(NC(=O)[C@@H](Cc3ccc(C(C)C)cc3)NC(C)=O)CC2)cc(OC)c1OC	8666784	WOJAEOMFDWCJNW-XMMPIXPASA-N	525.646	3.304	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1C	12923854	ZAEJHFNRXXHASQ-UHFFFAOYSA-N	504.962	3.388	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)cc2c1	19940721	VTEWMWMJTPWVRF-SANMLTNESA-N	523.597	3.266	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)cc2c1	19940742	VJZVZZKFZBNYIV-RPLLCQBOSA-N	513.646	3.163	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccc(OC)c(OC)c2)cc1	22271266	DLTCYEVGOAETNY-DEOSSOPVSA-N	512.628	3.351	0	40	KGAB	
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(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O	31159071	AMUBZPULDIMIKH-LYJAPVISSA-N	520.707	3.120	0	40	KGAB	biogenic,in-vitro
COc1cc2c(cc1OC)C(C[C@H]1CN(S(=O)(=O)c3cccc(F)c3)CC[C@H]1CC(=O)O)=NCC2	49590443	YLQRTUCUBREQFD-WMZOPIPTSA-N	504.580	3.380	0	40	KGAB	biogenic,in-vitro
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)O)cc4)c(=O)n32)c1	64704908	YXDVIYWBWCGEDY-JYXZFHPPSA-N	555.612	3.346	0	40	KGAB	
COc1cc(/C=c2\sc3n(c2=O)N[C@@]2(c4ccccc4)N(C)C(=O)N(C)[C@]2(c2ccccc2)N=3)cc(Br)c1O	98002779	MYYIEHNDDIGVMI-JAIIUAFSSA-N	606.502	3.095	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1cccc(OC)c1	100263629	YGUMHMBRZBQAEE-QDLTXIOKSA-N	571.655	3.374	0	40	KGAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N([C@H](CC(C)C)C(=O)O)C(=O)[C@@H]12	101175417	QJRMZLCPMQNOGY-IIOQFTTESA-N	528.652	3.418	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C/c3cc(OC)c(O)c(OC)c3)c2=O)=N1	103827951	VVUXEGXYVHJDRC-AQIZGWBQSA-N	568.648	3.319	0	40	KGAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1cccc(Cl)c1Cl	138632868	MSQIBJQDIXINJE-GFCCVEGCSA-N	529.174	3.431	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223297389	HIVKIOFLEAUOFS-QFIPXVFZSA-N	531.675	3.254	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223423056	YCHDABUIUJEIBX-RUZDIDTESA-N	569.680	3.461	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)s1	223585062	MRUQIEZQOQAXQW-NSHDSACASA-N	539.488	3.291	0	40	KGAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224598243	JISIOQZGNGVEKI-MUUNZHRXSA-N	566.724	3.474	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225379912	QAOPGPJZAIQZPF-QHCPKHFHSA-N	547.674	3.304	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	225492119	ROEYXJGDPKEYQY-GOSISDBHSA-N	524.481	3.467	0	40	KGAB	
CCN(CC)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	245229330	UNWQKNQSSDQBDI-DCOCYWEWSA-N	527.668	3.231	0	40	KGAB	
O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21)NC[C@@H]1CCCO1	408675972	CGSGSUYVRGKKQC-QYFDERNUSA-N	574.269	3.187	0	40	KGAB	
CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408836735	UWBARKZKFVBATH-HTCWZNLXSA-N	564.660	3.447	0	40	KGAB	
COc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1	409163541	TUSQMEXKDXCKFJ-KEBLUXQBSA-N	630.748	3.182	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCC(OCCC)CC2)CC(=O)N[C@@H](CC(C)C)C1=O	643584513	CDOSETGPKGDZAX-UIOOFZCWSA-N	572.747	3.145	0	40	KGAB	
CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N1CC[C@H]2O[C@H]3c4ccccc4OC(C)(C)[C@@H]3C[C@H]2C1	1848356581	PETPSXYZPWXCLI-XJJKVWHCSA-N	501.624	3.311	0	40	KGAB	
CCN1CCN(CCNC(=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	1889201596	XXDJOXFBWKRXPZ-SEJXLKTISA-N	547.825	3.118	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N	6445466	NYXSFBAJYRKAJL-JOCHJYFZSA-N	518.599	3.408	0	40	KGAB	
CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@H](C(=O)NC(C)(C)C)c1ccc(O)cc1	6511800	ZTVNXPQQROMXMH-DEOSSOPVSA-N	525.629	3.011	0	40	KGAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1	6822161	SDOLIWALJZKTTL-DENIHFKCSA-N	525.606	3.209	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCCC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1	8397514	GZKBONALCHBSLD-UHFFFAOYSA-N	552.719	3.495	0	40	KGAB	
CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)nnc1-c1cccs1	13096869	XMFRMHLYLOBULM-UHFFFAOYSA-N	514.677	3.431	0	40	KGAB	
CC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)N[C@@H](C(=O)O)C(C)C	15959233	YRUZFCZMMJUAFN-LYGMZBLVSA-N	516.598	3.004	0	40	KGAB	biogenic
CCn1nc(C)c2c1c(=O)n(Cc1ccco1)c(=O)n2CC(=O)Nc1ccc(Br)c(C)c1	35374311	DXDYNQSYEZIVNY-UHFFFAOYSA-N	500.353	3.039	0	40	KGAB	
COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(Br)c3)[nH]c2=O)cc1	46016401	FWGAGJVGPIVHKI-UHFFFAOYSA-N	510.391	3.105	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3cc(C)n(C)c3C)c2=O)=N1	59437431	CIEFOCUIRAYOOJ-JGTYQCAFSA-N	507.612	3.263	0	40	KGAB	
O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	100036981	RSACXXGOTLKZHK-BGYRXZFFSA-N	612.483	3.479	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(O)c(OC)c2)cc1	100336324	BYXAYBLXRPVHAA-MUAVYFROSA-N	559.623	3.219	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cc(Cl)cc(Cl)c4)[nH]c(=O)c32)cc(C(=O)OC)c1	102356249	HIRNRSFATXAYPQ-MRXNPFEDSA-N	560.350	3.458	0	40	KGAB	
O=C(COC(=O)CCCc1nc2ccccc2s1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	103068085	FABIMWZUKPOUCH-UHFFFAOYSA-N	538.047	3.475	0	40	KGAB	
Cc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1	108447338	FIRYIETUDDCXKA-YXINZVNLSA-N	528.605	3.090	0	40	KGAB	biogenic
COC(=O)C1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(Br)c2)CC1	113629446	PNLKHZUHFMFDIL-UHFFFAOYSA-N	539.448	3.373	0	40	KGAB	
CCOC(=O)C1CCN(C(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)CC1	145303399	WIBXWXRZYSTITM-UHFFFAOYSA-N	504.605	3.009	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222490707	ZYTSVKMVUOEVIX-HSZRJFAPSA-N	506.644	3.079	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223255977	CIORLWZFVKRUTO-LJQANCHMSA-N	546.473	3.330	0	40	KGAB	
COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(OC)c(C(=O)N4CCCCCC4)c3)n2)cc1OC	223595757	RFZNBXIIIUIRHY-UHFFFAOYSA-N	530.603	3.257	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223601228	JLAGOCHUEKBIHZ-HSZRJFAPSA-N	519.664	3.192	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223910857	WUVSVPQBPGPRBO-KRWDZBQOSA-N	540.480	3.167	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	225427929	WBKPQVVOOMJIQC-SFHVURJKSA-N	561.607	3.341	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1	225468830	MROOMYCMTCUCMW-UHFFFAOYSA-N	505.662	3.291	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)C2)cc1C	226084623	MFJVPSVKCGHPOL-LJQANCHMSA-N	515.661	3.098	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c1	257304758	SNBAXIMNKSCPKI-MHZLTWQESA-N	566.120	3.371	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	260749144	CKSVHNGNLVMIAA-AREMUKBSSA-N	565.692	3.308	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccc(F)cc2)cc1	260910237	XJTQUDGYSLPVJK-NRFANRHFSA-N	500.548	3.376	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408934838	DIKLCXAFAZWMAN-JCAJYURWSA-N	608.898	3.262	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(I)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409032919	KIVOETOXVUQTSD-VCDQAHEJSA-N	678.501	3.059	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1ccccc1OC	409121162	WQLKTIKNFROWSA-HOGKFDNTSA-N	537.041	3.088	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	409122264	ZVBMEJVATDXWKF-MRJHHRETSA-N	523.998	3.091	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)c2=O)=N1	409175583	SMVPDUPUMPOWJY-LRUGRNCASA-N	640.158	3.478	0	40	KGAB	
Cn1c([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)nc2ccccc21	1341902	CAIGVUXFVAQQOB-WTYVLRPYSA-N	567.606	3.116	0	40	KGAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O	1374697	XOGXGBWVXCPHQI-QHCPKHFHSA-N	508.554	3.379	0	40	KGAB	
COC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(=O)n3c2C(=O)Nc2ccc(C(=O)OC)cc2)cc1	1906979	PEJZTTNEZUJRIR-UHFFFAOYSA-N	520.523	3.142	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ncccn3)n2-c2ccccc2)c1	3244966	ZWWONRYMJRCTAV-UHFFFAOYSA-N	523.644	3.486	0	40	KGAB	
CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C/c3ccc(OCC(N)=O)c(Br)c3)c(=O)n21	8452454	FVNKXMNOINQDRZ-BLJGQIRFSA-N	644.544	3.222	0	40	KGAB	
CC(C)(C)OC(=O)NCC(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC2CCCC2)CC1	8918399	LJMIGLLGYMRVAO-DEOSSOPVSA-N	539.677	3.017	0	40	KGAB	biogenic
COC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	12497886	NKNSJRNLYOTINT-NBCVKUGOSA-N	504.564	3.124	0	40	KGAB	
CC(C)Cn1c(N)c(C(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)c(=O)n(C)c1=O	12539122	XWXQYZYAOORWRJ-UHFFFAOYSA-N	522.606	3.206	0	40	KGAB	
CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC1)(C3)C2	13146517	SUBPFXUHVZMDSO-WVKNIADZSA-N	513.582	3.013	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)CC1	14414008	SQWJXTRDDKYESE-UHFFFAOYSA-N	501.649	3.146	0	40	KGAB	
O=C1[C@H]2[C@@H](C(=O)N1CCc1ccccc1)[C@H]([C@H](O)c1ccc(Cl)cc1)N[C@@]21C(=O)Nc2ccccc21	20572464	GBUPVDBJOJQTGR-ZTCQUFLUSA-N	501.970	3.037	0	40	KGAB	
CCOC(=O)[C@H](CSC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1)NC(=O)C(C)(C)CO[N+](=O)[O-]	34653418	FYPGPIFFJRREOU-YWZLYKJASA-N	506.577	3.494	0	40	KGAB	biogenic
Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(Cl)c5)sc4n3)CC2)cc1	41085840	GAYZSXMWEIFSAA-UHFFFAOYSA-N	516.048	3.286	0	40	KGAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4cc5c(cc4s3)OCCO5)cc2)C[C@@H](C)O1	60209469	SVZKTSLPXBEASQ-QZTJIDSGSA-N	560.698	3.074	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2Cl)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)c1N	100275671	NIDCGYGKBKWUMA-UTKZUKDTSA-N	546.024	3.296	0	40	KGAB	
O=C(C[S@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1ccc(F)c(Cl)c1)Nc1ccc2c(c1)OCO2	100294506	LVYVCOKCTIZJOK-DIPNUNPCSA-N	552.024	3.377	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222520167	DNNBXYZPLSDLFY-AREMUKBSSA-N	539.629	3.180	0	40	KGAB	
C[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222876467	LWXBOWWJIOGKGI-SQJMNOBHSA-N	545.677	3.255	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223000292	ZYVPQKADEUAHFC-QGZVFWFLSA-N	510.454	3.077	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2OC)c2ccccc2)cc1OC	223848934	LNZQLFAUBUJUIO-UHFFFAOYSA-N	500.573	3.103	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224670549	XPNZJGIWZYTHTO-FQEVSTJZSA-N	518.655	3.305	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225030226	YXRZRIBWUBLDBK-QHCPKHFHSA-N	511.644	3.478	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1	225256891	ZTUOJPTYAIWMMT-UHFFFAOYSA-N	551.672	3.083	0	40	KGAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225583310	TVSXIFPWGHFADY-MRXNPFEDSA-N	575.444	3.138	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc(C(=O)OC)c1	408584604	RWUWTXVANHCFMC-JOCHJYFZSA-N	530.986	3.442	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc(C)c4C)CC3)C2)c1	408590511	HQRUUUXYCMKNOE-NRFANRHFSA-N	501.649	3.070	0	40	KGAB	
Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)c1	408658370	REGMJNRHIZVTER-OAHLLOKOSA-N	522.783	3.395	0	40	KGAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(OCC(=O)OC)c(OC)c3)c2=O)=N1	409039199	WOYSNNKUKKCUKV-JPFXZVHCSA-N	557.024	3.012	0	40	KGAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1	409174987	XFTCCENYZZLEFA-UHFFFAOYSA-N	504.410	3.176	0	40	KGAB	
O=C(CN1C(=O)N/C(=C/c2cc(Br)c(O)c(I)c2)C1=O)Nc1ccccc1F	409199277	BFGQBDGUXCUXGX-VGOFMYFVSA-N	560.117	3.430	0	40	KGAB	
CCOc1ccccc1N(CC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC)S(=O)(=O)c1ccccc1	409326760	NSUCGCCIDRCTME-UHFFFAOYSA-N	526.567	3.493	0	40	KGAB	
COc1cc([C@H](CC(=O)NCc2nc(-c3ccc(OC)c(OC)c3)no2)c2oc(C)cc(=O)c2O)ccc1O	524730686	SRZNGJPPOVIRST-KRWDZBQOSA-N	537.525	3.274	0	40	KGAB	biogenic
CS(=O)(=O)N1CCC([C@@H]2CCCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)CC1	643558463	MGUGJAABMRTPMM-MHZLTWQESA-N	588.815	3.043	0	40	KGAB	
O=C(CN1CCCCCCOc2ccccc2N(CC(=O)NC2CCOCC2)c2cncc(c2)C1=O)NC1CCOCC1	643584699	HWAWTXSTRQZLHL-UHFFFAOYSA-N	593.725	3.205	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1	1467006	CPGBDWWYLHKYML-IGSWSUAKSA-N	538.647	3.454	0	40	KGAB	
CCOC(=O)c1c(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCCC2	3217209	UUWXHBMNXPPLPK-FMIVXFBMSA-N	504.630	3.476	0	40	KGAB	
CCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)ccc1OCC(=O)N1CCOCC1	8685016	IKHNAMCEAOYYEF-CQSZACIVSA-N	526.373	3.209	0	40	KGAB	
CCOc1ccc(S(=O)(=O)NN/C=C2/C(=O)N(Cc3ccc(OC)cc3)C(=O)c3ccccc32)cc1	33014761	IVQUQAIWZMUVQT-LFVJCYFKSA-N	507.568	3.101	0	40	KGAB	
O=C(COc1ncnc2scc(-c3ccc(F)cc3)c12)N1CCN(S(=O)(=O)c2ccccc2)CC1	35087125	USCCLYIMGJSKOC-UHFFFAOYSA-N	512.588	3.409	0	40	KGAB	
COc1c(N2CCN(C(=S)NC(=O)c3ccco3)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	97954913	QEXXHIZBBIHZLU-CYBMUJFWSA-N	528.562	3.001	0	40	KGAB	
Cc1ccccc1CCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@H](C(=O)NC[C@H]1CCCO1)c1cccs1	100378014	OAEDHCDXJBYRDL-AMGIVPHBSA-N	581.716	3.309	0	40	KGAB	
O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccc(F)cc5)c4n3)CC2)cc1	100446139	UFRIDQOBDSHYJH-UHFFFAOYSA-N	629.740	3.294	0	40	KGAB	
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1	102931233	ONLSXFUISAFPHQ-VWLOTQADSA-N	583.688	3.241	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1	103048781	DCGJPBAMTSGAGW-UHFFFAOYSA-N	534.704	3.272	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	215978367	HANZUGRPBASKJI-JOCHJYFZSA-N	542.683	3.496	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222443271	HRGXIYOEUZYPSN-JOCHJYFZSA-N	517.648	3.212	0	40	KGAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223004574	LEQKCVYOJOTZBY-SSEXGKCCSA-N	593.746	3.499	0	40	KGAB	
C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O	224332734	ODQUDAQKUQZWDC-MRXNPFEDSA-N	598.065	3.493	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccc(C)cc2)c1	224546569	FAZKSXQAWGTPDC-UHFFFAOYSA-N	553.681	3.356	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	224973641	GTTQSXJTVJVSDN-HXUWFJFHSA-N	541.670	3.486	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225468018	BJGLPUZCPUFQJQ-HNNXBMFYSA-N	546.434	3.437	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	261045726	ZIXYDCDTYNYTBF-MSOLQXFVSA-N	510.056	3.447	0	40	KGAB	
CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN3CCCCC3)cc2)CCC(=O)N[C@@H](Cc2ccccc2)C1=O	643569261	QUXAFKVJNCWZSH-ACHIHNKUSA-N	639.797	3.446	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(C(=O)N(C)C3CCOCC3)cc2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643584886	MACDDQUQVMWTRK-HEVIKAOCSA-N	711.860	3.491	0	40	KGAB	
COc1cc(CN2CC[C@H](O)[C@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCn1ccnc1	2037942943	QUGXIOZZJINDCH-IZZNHLLZSA-N	502.011	3.309	0	40	KGAB	
COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccccc2N2CCOCC2)cc1	3245148	QXBBWHGCDMWSJN-SANMLTNESA-N	507.612	3.286	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)cc2)n1	6156066	LUKSQZFYGZHBEU-KRWDZBQOSA-N	529.644	3.259	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1	6462204	AZMMFOMNHSYUMN-FQEVSTJZSA-N	511.604	3.231	0	40	KGAB	
Cn1c([C@H](C(=O)NC[C@@H]2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)nc2ccccc21	8687039	BLNWFRBFKUWBKD-MUAVYFROSA-N	551.651	3.426	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2cc(Cl)ccc2C)CC1	19973294	BEPBCXJKPNZFJI-XMMPIXPASA-N	524.025	3.043	0	40	KGAB	
COC(=O)c1sccc1NC(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccc(OC)cc1)C2	33331808	XPIRZNSZAVKYSL-UHFFFAOYSA-N	500.602	3.328	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NCC1CCC(C(=O)O)CC1	38139996	DARWWBXHWMVULB-JYOKNXRSSA-N	562.667	3.012	0	40	KGAB	biogenic
COCCNC(=O)CCCNC(=O)c1nc(SCc2ccccc2Cl)ncc1Br	46085625	SYRJACKMQDYKSA-UHFFFAOYSA-N	501.834	3.457	0	40	KGAB	
O=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1CN(CCOCc1ccccc1)CN1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O	100795032	QCXZTEQVOHGODQ-ZCQNZVIGSA-N	546.451	3.456	0	40	KGAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(NC(C)=O)ccc21	100873077	CSNVLUULKOBPHY-LCUIJRPUSA-N	516.645	3.223	0	40	KGAB	
O=c1cc(CN2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)nc2sc(-c3ccccc3F)nn12	102350210	VTCHBXNQASCIMK-UHFFFAOYSA-N	538.001	3.256	0	40	KGAB	
CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3ccc(OC)cc3)C(=O)N12)C(=O)NCCCOC	102739378	NYLUGSIKWHGOBU-DNQXCXABSA-N	565.696	3.415	0	40	KGAB	
CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	102777660	RZKFPNRIAHVKSG-ZYSHUDEJSA-N	540.594	3.422	0	40	KGAB	
COc1ccc(CCN2C[C@H](C(=O)OCC(=O)N[C@H](C)c3ccc(Br)cc3)CC2=O)cc1OC	102928464	TXNKQYMBOYSMNC-VQIMIIECSA-N	533.419	3.278	0	40	KGAB	
COc1cc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)ccc1OCc1c(C)noc1C	103027182	PUDWYXDWOUQNAC-UHFFFAOYSA-N	531.587	3.161	0	40	KGAB	
O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	104855246	HZFWECZPKUKXJR-QHCPKHFHSA-N	568.504	3.374	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223484586	KAUSAUCVICYILK-SANMLTNESA-N	558.651	3.354	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	223527587	BPEOWHSWFHJFCQ-OAQYLSRUSA-N	539.654	3.453	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223901876	UNFPYYYZNGFLAV-GOSISDBHSA-N	524.481	3.467	0	40	KGAB	
CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N3CCOCC3)cc1)O2	224477239	PQNVALNBCOYGPD-LJAQVGFWSA-N	643.784	3.157	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	225376182	LXOUACUAWGFKBP-DEOSSOPVSA-N	503.665	3.357	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)Oc3cc(C)ccc32)cc1	260914821	BQGBXOBNHMREPZ-CJAUYULYSA-N	544.651	3.241	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261031537	XGAIQMZMCGNKRJ-XXBNENTESA-N	549.690	3.201	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	261034501	XTRSFEODMAQKTB-QPPBQGQZSA-N	502.681	3.330	0	40	KGAB	
O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCCN1CCOCC1	408624928	VYWZNKRJWHYPOX-UHFFFAOYSA-N	500.448	3.023	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C\c3cccc(OCC(=O)O)c3)c2=O)=N1	408837874	PEYFHUCXFDXEIH-GMPUOFRTSA-N	536.606	3.051	0	40	KGAB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n21	408955247	QGXJFBFAOXZNBR-DKOMQPSQSA-N	611.518	3.148	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409044006	GIBKFCQZTSIYBF-BBZDMTTGSA-N	615.060	3.131	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)cc3)C2=O)ccc1Cl	409154764	OYVUNHQBZBLPIX-CAOOACKPSA-N	504.904	3.265	0	40	KGAB	
O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1Cl)C(=O)N=c1cc[nH]cc1)c1ccccc1Cl	409377845	LLAVBZPASJWOJR-MOPGFXCFSA-N	503.294	3.285	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(OC)c(OC)c3)cc2)cc1	409382511	NZKPHUUAMQLNGI-UHFFFAOYSA-N	500.573	3.251	0	40	KGAB	
COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)c2ccc(Cn3cc(C)cn3)o2)Cc2ccccc21	643558646	SHELDQBZKWCQDV-UHFFFAOYSA-N	549.672	3.339	0	40	KGAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21	643582765	NLONSBVGUAGWDJ-RDGATRHJSA-N	529.659	3.431	0	40	KGAB	
COc1cccc(-c2ccc3c(c2)OCCC2(CCN(Cc4ccccc4OC)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1	1548889596	HRIXNRWEYCYSPN-IAPPQJPRSA-N	621.756	3.428	0	40	KGAB	
Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)c2cc(C3CC3)[nH]n2)CC1	2037884055	PUMXIJOWHMGMLK-UHFFFAOYSA-N	507.635	3.317	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1	885990	DCEJOARFXMDLOR-RSXGOPAZSA-N	536.608	3.296	0	40	KGAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccc(F)cc1	6600113	AJILPPGOFAUMCJ-RUZDIDTESA-N	556.639	3.408	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](SC2=N/C(=C\c3ccccc3)C(=O)N2c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8417064	AKCZYLVRRRRJPS-DYWNDGAHSA-N	610.641	3.247	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	8451494	RXSZDBYLTFHLIR-YSFSTTGISA-N	559.644	3.390	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	9310493	SYRNENNMJWMZLZ-ZDGAQAAHSA-N	520.607	3.431	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	12526202	NVSRTHYACGRLPD-UHFFFAOYSA-N	509.584	3.183	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(-n4cnnn4)cc3)ccc2N2CCCC2)cc1	12533375	BUVUSVKEENSKKK-UHFFFAOYSA-N	519.587	3.324	0	40	KGAB	
CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c1C	16044455	HCEVVSDOAXKIGI-AWEZNQCLSA-N	518.510	3.310	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3N(C)S(C)(=O)=O)cc2)c(OC)c1	19856991	XYMIMRRCPHYCPC-UHFFFAOYSA-N	519.601	3.153	0	40	KGAB	
CC(=O)N[C@@H](CC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccccc1	32910704	MVJDQNLSQNTAPC-NRFANRHFSA-N	522.023	3.264	0	40	KGAB	
CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1	32967168	KABGMURCGUBZDV-UHFFFAOYSA-N	524.618	3.043	0	40	KGAB	
COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1	38145970	KTNOXTARJGLUQT-CUNXSJBXSA-N	551.596	3.105	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1N	100284645	NCTNRMZENJEEBH-XMMPIXPASA-N	561.595	3.392	0	40	KGAB	
COc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OCc1ccccc1	103136143	KEYRDJMXTHTHOJ-HXUWFJFHSA-N	554.621	3.479	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)OC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	108064242	OMRWPOCWKMIHKD-CJIXEESDSA-N	580.659	3.146	0	40	KGAB	
O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)c2ccccc2O1	222649336	RERZDVALHFHRIB-NDEPHWFRSA-N	563.676	3.439	0	40	KGAB	
CCOCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222722865	ZJUSDKRCBGAHCP-QHCPKHFHSA-N	529.703	3.364	0	40	KGAB	
CC(C)OCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222785357	VSHPJCYTQSWRON-OAQYLSRUSA-N	538.110	3.450	0	40	KGAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1	222878981	XPHHIRWYKSSGPC-OAQYLSRUSA-N	539.654	3.105	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	223026371	JCPZKBPYFAKKLP-HNNXBMFYSA-N	530.872	3.276	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223295944	OEHGLDFZPLDVSY-QHCPKHFHSA-N	540.041	3.261	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223480782	NFPUAOKLBDLVRO-AREMUKBSSA-N	540.661	3.215	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	224011613	QUIWRRSGYBHLOB-NRFANRHFSA-N	509.628	3.444	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224062181	MGQBVBLPZSRRTR-DEOSSOPVSA-N	545.702	3.380	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224963480	DFWUAKHQPPJZCD-FQEVSTJZSA-N	561.701	3.345	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225191338	NUPXYINPFJSFAQ-RBUKOAKNSA-N	509.072	3.285	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	261033059	XOKWJDBMSGYSII-MSOLQXFVSA-N	601.507	3.398	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2cccc(Cl)c2Cl)cc1	408564639	ZEEZTPUSKOPFEM-UHFFFAOYSA-N	500.448	3.336	0	40	KGAB	
CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1C(=O)N1CCOCC1	408714752	NHVOWWNRFKAOIS-UHFFFAOYSA-N	526.640	3.007	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C3/C(=O)N(CC)c4ccccc43)c2=O)=N1	409147100	WGAVEBCVJPHAQB-UVDRRRQGSA-N	545.617	3.044	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2=O)=N1	409171678	DWMDSNYKQSRPCA-PEPUGYCWSA-N	658.777	3.409	0	40	KGAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCCN2CCCCCC2)CCC(=O)N(Cc2ccccc2)CC(=O)N(C)CC(=O)N1	643572100	NHDBSQKXHQYBIK-WEZIJMHWSA-N	704.913	3.358	0	40	KGAB	
O=C1NC(=O)[C@@](Cc2ccc(Cl)cc2)(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(=O)N1c1ccccc1	2107014	PAQDFCWFNIOKLG-HNMNOHOESA-N	531.012	3.433	0	40	KGAB	biogenic
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	3670686	RGMRCDYIMUTMQF-SCRHHBKZSA-N	526.570	3.370	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	4461231	FDXRYHFSBMERQI-UQZLWQNHSA-N	558.612	3.424	0	40	KGAB	
O=C(NCC(=O)N(c1ccc2c(c1)OCO2)[C@@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1	12487466	OVRTYXABNKCGQT-RUZDIDTESA-N	501.495	3.422	0	40	KGAB	
CCN1CCN(c2nc3ccc(OC(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)cc3s2)CC1	12488902	IQOWGLWVLQERKW-UHFFFAOYSA-N	500.646	3.442	0	40	KGAB	
CC(=O)N[C@H](Cc1cccc(C)c1)C(=O)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	13565560	XYWJDGQFBTZQAG-JOCHJYFZSA-N	511.566	3.031	0	40	KGAB	
COc1ccc(N(CCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)cc1Cl	13679630	PNCIDXCBRTZLGT-UHFFFAOYSA-N	507.012	3.331	0	40	KGAB	
O=S(=O)(c1ccccc1F)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1	15907251	FNQHDVJITZBDDD-OAHLLOKOSA-N	502.959	3.336	0	40	KGAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(CCN2CCOCC2)C(=O)c2ccc(OC)c(OC)c2)cc1	19941111	WHLXLDNFTKYUJY-HHHXNRCGSA-N	525.646	3.287	0	40	KGAB	
CC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccc(F)cc2)CC1	20084276	JSPHPBPFMBWIDN-QHCPKHFHSA-N	505.554	3.049	0	40	KGAB	
CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1C(=O)N1CCOCC1	26117842	FPAOYIJLLYPYLA-UHFFFAOYSA-N	503.646	3.308	0	40	KGAB	
CCCCN(C(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	32994494	LBVLLIPKNALGJW-UHFFFAOYSA-N	503.559	3.022	0	40	KGAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCCC2)CC1	57595127	YZRROJUIPHGNMR-QHCPKHFHSA-N	508.579	3.113	0	40	KGAB	
COc1ccc(CC2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)N(C)C(=O)N(C)C2=O)cc1OCc1ccccc1	70665426	KXKNLRJCWQDZCN-RPBOFIJWSA-N	584.673	3.135	0	40	KGAB	
C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)C[C@H]6C(C)(C)[C@@H](O[C@H]7OC[C@H](O)[C@@H](O)[C@@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O	79216707	MKQCLTNEQAMHGK-JPCIKUQASA-N	620.824	3.121	0	40	KGAB	biogenic
COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(OCC(N)=O)c(OC)c2)cc1	96114970	NZQHCASYTDQQPK-BVAGGSTKSA-N	516.506	3.206	0	40	KGAB	biogenic
Cc1oc2cc3oc(=O)c(CCC(=O)NCC(=O)NCC(=O)N[C@@H](CSCc4ccccc4)C(=O)O)c(C)c3cc2c1C	97956946	QESDHNMLLDXOAW-DEOSSOPVSA-N	607.685	3.132	0	40	KGAB	
COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1	100627008	AXXUIHPTPCMHLG-CUBQBAPOSA-N	595.649	3.044	0	40	KGAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2c1CCN(C(C)C)C2	100817785	DIQJKGKMBVKWCB-IAGOWNOFSA-N	535.688	3.351	0	40	KGAB	
COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1S(=O)(=O)N1CCOCC1	102994090	PSLVURIXTVXMLT-UHFFFAOYSA-N	567.592	3.047	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cccc(N2C(=O)/C(=C\Nc3nnc[nH]3)c3ccccc3C2=O)c1	103005345	SJOXPRXJPIQFEP-ZHZULCJRSA-N	516.539	3.254	0	40	KGAB	
COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)cc1OC	138566276	XZYXTCCIKCDWAC-CQSZACIVSA-N	568.808	3.103	0	40	KGAB	
Cc1ccccc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccccc1	147446022	LFHZVEGVGDQWJC-UHFFFAOYSA-N	507.612	3.263	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	222490409	HCYUVJVBGFYYTR-HSZRJFAPSA-N	531.675	3.254	0	40	KGAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc(OC)c1OC	222634102	ZNUALNXBOSWMEA-UHFFFAOYSA-N	528.627	3.271	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222730656	SKZAAHSNRZWPBG-IBGZPJMESA-N	526.442	3.470	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	222850549	FRKZABGTHTVCIO-HXUWFJFHSA-N	555.653	3.071	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222879108	CCHKTKMLXPQQCE-MHZLTWQESA-N	537.682	3.482	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O	223001216	VKOJIEYLVOMTJL-KRWDZBQOSA-N	524.481	3.331	0	40	KGAB	
COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223251247	VAUCYEHEYBLGQD-PMERELPUSA-N	593.746	3.471	0	40	KGAB	
O=C(NCCN1CCOCC1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	223466948	WIEVBXWOTXGULE-JGCGQSQUSA-N	622.763	3.418	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223904897	FGMLPOAXTGNKBT-MRXNPFEDSA-N	528.444	3.298	0	40	KGAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224003598	YZGDXLJKIJXBQA-VWLOTQADSA-N	551.665	3.348	0	40	KGAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224597093	HLCVPHUKWIQFFH-AREMUKBSSA-N	581.691	3.356	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	224624382	YOQUQCLYUIIMKR-KRWDZBQOSA-N	526.055	3.065	0	40	KGAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225052830	LCVIZMYRZLERFA-SFHVURJKSA-N	510.056	3.101	0	40	KGAB	
COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)cc1C	225263605	VBHROCCGMDICPQ-JWQCQUIFSA-N	516.631	3.473	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	225453014	INUCAHFDIBZURO-OAHLLOKOSA-N	530.872	3.340	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	225583335	TVSXIFPWGHFADY-INIZCTEOSA-N	575.444	3.138	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)C2)cc1Cl	260718080	RDFQKPSVUQMZAA-NRFANRHFSA-N	584.160	3.283	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl	260733648	KNSIFWNBEIFQEC-GOSISDBHSA-N	510.056	3.365	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NC)S(=O)(=O)c1ccccc1	260860700	RAQSTEIGKJWVED-OAQYLSRUSA-N	539.654	3.453	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCO2	260910809	DEJQZRLFPDCMPX-GOSISDBHSA-N	538.066	3.414	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	260975826	NHNNSAZLJHFTPH-CYFREDJKSA-N	519.664	3.192	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261046953	ZKCPDHARKNSGQO-REWPJTCUSA-N	533.691	3.234	0	40	KGAB	
CP12(NN=C(c3cc(Br)ccc3N)O1)NN=C(c1cc(Br)ccc1N)O2	2049251947	VPYPFIWUDMHDJQ-UHFFFAOYSA-N	502.107	3.482	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1	632812	JLORHVZDKQOHHA-CVGPFBNFSA-N	518.522	3.360	0	40	KGAB	
COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](COCc1ccccc1)NC(=O)OCc1ccccc1	5957695	ZGJOKKROJVVMTJ-JWQCQUIFSA-N	506.555	3.104	0	40	KGAB	
COc1ccccc1CN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCC(C)C)c1ccc(O)cc1	6134518	JQOLCQGNYHUOPX-QFIPXVFZSA-N	525.631	3.084	0	40	KGAB	
CCN(CC)CCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@@H](C(=O)NC1CCCC1)c1ccco1	6511246	LIYSPRLGQNTXMK-HHHXNRCGSA-N	567.691	3.311	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1	6601460	WEZLPGHXNSTJKX-KNQAVFIVSA-N	541.605	3.045	0	40	KGAB	
CC[C@@H](C(=O)NCCC(C)C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(OC)c(OC)c1	6631833	SOMTXPIJEUAVGL-NRFANRHFSA-N	512.586	3.471	0	40	KGAB	
COc1ccc(C)cc1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)n1C	10041600	VLULUNNNNMDXNG-DHZHZOJOSA-N	511.604	3.210	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59838354	QFTRTSMMWNIPHE-SANMLTNESA-N	585.748	3.384	0	40	KGAB	
Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NCC(=O)O)c(C)c3cc12	70704893	FYZNKFBMSSUPSX-QHCPKHFHSA-N	529.549	3.417	0	40	KGAB	biogenic
O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccc(Br)cc2)c2sc(=O)[nH]c2S[C@@H]31	101175149	TWDRDVAODOOJMG-PBEUZJTRSA-N	535.441	3.147	0	40	KGAB	
N=C1C(C(=O)N2CCCC2)=C(NCCc2ccccc2)S[C@@H]1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	102503062	VZKHQBKRZBQTHS-VWLOTQADSA-N	567.737	3.211	0	40	KGAB	
Cc1cc(C(=O)COC(=O)CNC(=O)c2ccc(Br)o2)c(C)n1C[C@@H]1COc2ccccc2O1	103069576	LIIHLQQIZZHTBR-MRXNPFEDSA-N	531.359	3.456	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	103786988	UMNCTBSMKBHTED-FCKOQQNDSA-N	538.622	3.223	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)c(C)c1	109028030	KRIDDSXOPZVRFG-UHFFFAOYSA-N	531.612	3.238	0	40	KGAB	
COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1S(=O)(=O)N1CCOCC1	216008489	JWDWGKXDZUAXRK-UHFFFAOYSA-N	606.550	3.203	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	216316751	QDZWDEQNGBWSPD-ZDUSSCGKSA-N	538.475	3.482	0	40	KGAB	
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c2ccccc2O1	222539493	JQDOUEPXQPJMRW-GJZUVCINSA-N	519.623	3.198	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222702153	NMZPHIPZJRJICV-HNNXBMFYSA-N	516.447	3.240	0	40	KGAB	
Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21	222773459	MUIAFLIUGXDZPA-MHZLTWQESA-N	549.649	3.269	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4Cl)s3)CC2)cc1	222982986	ZSTRWHLNKJHLDF-UHFFFAOYSA-N	576.509	3.101	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223305079	MJXSLWDXKTWCNH-JOCHJYFZSA-N	520.671	3.469	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223899865	WGGBPRQFNBAMPV-HNNXBMFYSA-N	516.447	3.321	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224399423	LXDLXCNIPBRYHP-HSZRJFAPSA-N	536.645	3.444	0	40	KGAB	
O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224447289	CQFNJKRJVLPFNX-UHFFFAOYSA-N	628.556	3.405	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225410261	FRBWVRGPSTVXGB-QFIPXVFZSA-N	511.591	3.073	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	225412811	WTOGXQJOKYPBGN-NHCUHLMSSA-N	503.665	3.428	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1	260924186	GZHYFFKUHSVKLN-RTBURBONSA-N	507.628	3.322	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	260991311	PZAKCDYOPXBTBF-RDPSFJRHSA-N	503.665	3.346	0	40	KGAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1	408548541	ILGAVNBRCGXENY-VCHYOVAHSA-N	546.374	3.239	0	40	KGAB	
CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OCC	409104213	BVILYJMERAQXDP-AXLKIAQESA-N	516.366	3.388	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OCC)cc1	6601731	PHGNAQZKFTWTLC-NTKDMRAZSA-N	567.668	3.305	0	40	KGAB	
O=C(COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	12538216	YREUFYWFLBVFEA-UHFFFAOYSA-N	521.595	3.050	0	40	KGAB	
CCOc1ccccc1[C@@H](C(=O)NCc1ccccc1)N(CCOC)C(=O)Cn1nnc2ccccc21	13028461	VMZLZNHKWURDGF-MHZLTWQESA-N	501.587	3.363	0	40	KGAB	
CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)C2=O)cc1	14171930	DZSJKWOQVRJAKO-SANMLTNESA-N	512.632	3.174	0	40	KGAB	
CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)Nc1ccc2ccccc2c1	15721225	VBIDJZXPYAOJSD-DEOSSOPVSA-N	504.587	3.352	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)[C@@H]2COc3ccccc3O2)cc1	20097621	JGXJTZWUDVYVIO-NSOVKSMOSA-N	537.657	3.186	0	40	KGAB	
CN1CCN(CCCNC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1	22935169	XERCBXJIKBRIBI-UHFFFAOYSA-N	506.672	3.449	0	40	KGAB	
COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2)C(=O)CNC(=O)c2ccco2)cc1OC	38145977	QXEKFOOGYJUBDJ-AJTFRIOCSA-N	535.597	3.092	0	40	KGAB	
O=C(CN1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1)NCc1ccccc1Cl	66123560	WVOODGTYNIGSMY-UHFFFAOYSA-N	565.715	3.488	0	40	KGAB	
COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(CCCO)cc4[C@@H]3CO)cc2OC)ccc1O	95908892	DGPBJIHDSVVJQC-POBVQFHHSA-N	586.634	3.034	0	40	KGAB	biogenic,in-vitro
COc1ccc(CN2C(=O)[C@H]3[C@H](C(=O)Nc4cc(C)on4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	100436290	RDEWHQOCIUJXCA-MERUXPPPSA-N	534.613	3.120	0	40	KGAB	
COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(OC)c(N(C)S(=O)(=O)c3ccc(Cl)cc3)c2)cc1	102415895	MFBDXTRJDLAPAU-UHFFFAOYSA-N	568.073	3.489	0	40	KGAB	
O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1	102851072	SEFZEORUYHPNBZ-UHFFFAOYSA-N	569.690	3.350	0	40	KGAB	
Cc1cccc(Nc2nnc(SCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCOCC3)s2)c1	103078765	RLBIBQYULSCMGR-UHFFFAOYSA-N	590.753	3.178	0	40	KGAB	
Cc1ccc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1S(=O)(=O)N1CCOCC1	103099401	XABIBEGPZCGFDN-UHFFFAOYSA-N	540.642	3.295	0	40	KGAB	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@@H]2[C@@H]2[C@@H]1[C@@H]1[C@@H]2[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C21OCCO1	103734803	OOHHOVIUZMIVBG-XBCVTHPPSA-N	541.218	3.359	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)c1	108885982	DIYSQNHWHCFADM-UHFFFAOYSA-N	543.667	3.158	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222572619	JWNQFTZRRYCSMI-OAQYLSRUSA-N	540.082	3.455	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	223744997	XXVMOKSGIPJMAL-SANMLTNESA-N	523.655	3.237	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223754978	CHQIDUJMZSHKIA-QGZVFWFLSA-N	524.039	3.168	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	225371611	HYMCLOMFLKDKNW-DEOSSOPVSA-N	503.665	3.412	0	40	KGAB	
NC(=O)Cc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1	226007105	WIIRMZJTYGUNBG-UHFFFAOYSA-N	508.438	3.439	0	40	KGAB	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	253639770	QWPXBEHQFHACTK-UEOYJQPWSA-N	565.063	3.117	0	40	KGAB	
O=C([C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408535826	WZMQOTUVBKREOY-SFHVURJKSA-N	540.469	3.467	0	40	KGAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1	408561999	WRPNWUAFWINJTL-UHFFFAOYSA-N	506.068	3.484	0	40	KGAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)cc1	408704696	ROPCXJBEHSGPHY-SFHVURJKSA-N	545.639	3.360	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)S(C)(=O)=O)c(OC)c1	408925133	JYCNCXQLNWMDQY-UHFFFAOYSA-N	563.654	3.226	0	40	KGAB	
CC(C)C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CC(=O)N2CCC[C@H]2C(=O)N1	643565600	KOUQRQXODXPYOD-PKXQUSJVSA-N	622.738	3.093	0	40	KGAB	
CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)NCc2ccc(CN3CCCCC3)cc2)NC(=O)c2ccccc2OCCCNC1=O	643567625	MGKSMTRKZNWXJJ-VMPREFPWSA-N	605.780	3.297	0	40	KGAB	
Cn1cc(C(=O)N2CCCCC3(CCN(Cc4ccccn4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)c2ccccc21	643580456	KXMFTXAMAOVBTD-WUFINQPMSA-N	548.684	3.137	0	40	KGAB	
CC(C)(C)CC(=O)N1CC(=O)N2CC[C@@H](CC(=O)NCCN3CCCC3)[C@@H](C=CCOc3ccccc3C1)C2	958317874	VQHKGVVERORMNH-DQEYMECFSA-N	538.733	3.467	0	40	KGAB	
COc1ccc(C)cc1NC(=O)CN1CCC2(CC=CC[C@H]3COCC[C@H]3NC(=O)[C@@H](CC(C)C)NC2=O)CC1	2037879552	DCVGMPHWJXQGPB-BFLUCZKCSA-N	554.732	3.427	0	40	KGAB	
Cc1c(F)cccc1NC(=O)CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1	2037879951	YPBBSTFZBMQBDM-NDEPHWFRSA-N	508.594	3.040	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc2)cc1	3303048	GHRSDRJYLUHUKK-UHFFFAOYSA-N	530.624	3.060	0	40	KGAB	
COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc2C)cc1Cl	3418102	CBWTUYHFOXJDJT-UHFFFAOYSA-N	568.073	3.086	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)c3ccc(F)c(Cl)c3)n2)cc1OC	6133983	ZAJRVDLIBVYBPY-UHFFFAOYSA-N	518.977	3.345	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	6488624	XKHLSEKHTOPJMC-PZDOZLBDSA-N	590.439	3.420	0	40	KGAB	
CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@H](C)[C@H]1OC(=O)CC(C)C	8552144	UIFFUZWRFRDZJC-WJNZCMKWSA-N	548.633	3.480	0	40	KGAB	biogenic,in-vivo
O=C(C[C@@H](CNC(=O)C1CCNCC1)c1ccc(Cl)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	8769665	BKZLTYOZHKWWND-CYFREDJKSA-N	511.022	3.223	0	40	KGAB	
CCOc1cc(C(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)ccc1OCC(=O)N1CCOCC1	8773135	OUZDCASZKHFZGF-UHFFFAOYSA-N	526.373	3.129	0	40	KGAB	
CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	8996026	NTGOAKKICKTSBY-NHICWYPXSA-N	519.561	3.294	0	40	KGAB	
O=C(c1ccc(CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)N1CCN(c2ncccn2)CC1	12551541	YAHFJAFGYGWCPJ-UHFFFAOYSA-N	506.415	3.224	0	40	KGAB	
COc1ccc(C(=O)Nc2ccc(-c3nnn(CC(=O)N4CCN(c5ccc(F)cc5)CC4)n3)cc2)cc1	13562105	IJIISFHFIHZATF-UHFFFAOYSA-N	515.549	3.089	0	40	KGAB	
CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)Oc2ccccc21	13679588	MPHGAZZYUTZODV-QHCPKHFHSA-N	515.613	3.352	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C	22247236	AEWONJVRRLIPPV-VWLOTQADSA-N	511.619	3.381	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C[C@H](O)COc3ccc(-c4ccccc4)cc3)CC2)cc1	27530764	QYBRVULKBOOGQR-VWLOTQADSA-N	509.628	3.058	0	40	KGAB	
C[C@H](CCC(=O)NCCS(=O)(=O)O)[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]1CC31N=N1	72130225	HSQVPHVITMGLTQ-ZQMFMVRBSA-N	525.712	3.169	0	40	KGAB	in-vitro
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)S(C)(=O)=O)cc1Cl	100094365	GTWCWZQJMRWING-ZDUSSCGKSA-N	545.064	3.399	0	40	KGAB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(O)c(OC)c2)cc1	100336327	BYXAYBLXRPVHAA-BTYSJIOQSA-N	559.623	3.219	0	40	KGAB	
Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)c12	103133236	YOGSKLAPTCAJRI-UHFFFAOYSA-N	535.607	3.426	0	40	KGAB	
O=C(COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br)Nc1ccccc1	214660254	GHPFBROXYZSHSS-DEDYPNTBSA-N	560.426	3.362	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222853008	SIQYFVAQAIIIRG-HHHXNRCGSA-N	537.682	3.464	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223008826	CLHYHJHNLJTISZ-OAHLLOKOSA-N	622.323	3.373	0	40	KGAB	
CS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1	223020067	FCIAKSALUQWZTC-UHFFFAOYSA-N	542.060	3.264	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1	223441683	HGQZGACVDBRVKD-UHFFFAOYSA-N	572.090	3.428	0	40	KGAB	
COc1cccc(N(CCCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)S(C)(=O)=O)c1	223515557	QECAWOMJBDLPIM-UHFFFAOYSA-N	539.676	3.063	0	40	KGAB	
COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC	223709212	ZSDGSUWTSXYACC-JOCHJYFZSA-N	518.632	3.076	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224018601	SFKVVFYTHHRMME-QHCPKHFHSA-N	547.674	3.304	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224152491	UUYWBJAHUXHTJP-NRFANRHFSA-N	524.481	3.467	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224579771	CCBOYUSDTUBWOZ-DEOSSOPVSA-N	561.701	3.345	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224587928	QLKRYQCAYWVARY-QHCPKHFHSA-N	545.658	3.056	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224953088	SMIIVLRSTNXUBE-QHCPKHFHSA-N	533.691	3.092	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	225020877	UDAAYFLVRXSQSX-GOSISDBHSA-N	510.056	3.367	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225067463	FRBSOBUUZVXQAW-OAQYLSRUSA-N	503.665	3.227	0	40	KGAB	
CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(I)cc3)S(C)(=O)=O)ccc21	225086885	FEBLJSLKPKXSIH-UHFFFAOYSA-N	531.397	3.092	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225394297	RSLGTXNNXOFMGV-ZWKOTPCHSA-N	540.082	3.455	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	225402576	LSAHLSROJSJNNQ-QHCPKHFHSA-N	503.665	3.412	0	40	KGAB	
COc1ccc(N(CC(=O)NCCSc2nc(C)n[nH]2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl	226057477	QPPYEUWPYLWBKD-UHFFFAOYSA-N	540.067	3.196	0	40	KGAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3ccc(OC(C)=O)c(Br)c3)c2=O)=N1	409040096	SNKRZBSROXCUFM-IMEWXKHHSA-N	541.423	3.486	0	40	KGAB	
CCOC(=O)COc1cc(Br)c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC	409398638	FHWPLXRIGQDBSQ-PXNMLYILSA-N	551.346	3.262	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(I)o3)C2=O)o1	409401380	SWGGJKMFGTZYSO-YHYXMXQVSA-N	521.061	3.119	0	40	KGAB	
COc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)c(F)c3)C2)cc1OCCCn1ccnc1	585281401	IZIQKQVRWPLAAX-AREMUKBSSA-N	503.546	3.281	0	40	KGAB	
Cc1nc(CC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C(C)C)NC(=O)C2)cs1	643556455	KYTCLYSQOXUJCH-HXUWFJFHSA-N	507.056	3.219	0	40	KGAB	
CS(=O)(=O)N1CCC(CC(=O)N2CCNC(=O)c3cccc(c3)Cc3cc(C4CC4)ccc3OCC2)CC1	643568405	ALKXEYGYYNODNL-UHFFFAOYSA-N	539.698	3.167	0	40	KGAB	
CCn1c(CCC(=O)N2CCO[C@]3(CC=CCc4ccccc4OCCNC3=O)C2)nc2ccccc21	1615125854	KBVGVSQLWSXDEY-GDLZYMKVSA-N	502.615	3.284	0	40	KGAB	
CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@]1(C)CC[C@]2(C)[C@@H]1[C@H](O)C[C@H]1[C@H]2C[C@H](O)[C@@H]2C(C)(C)[C@H](O)CC[C@@]12C	2060999603	QLPKLNOLHUEWSE-IPJVIYFDSA-N	638.883	3.296	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	2355551	PCUHIOHPEZTSMB-XPCGLTFESA-N	508.596	3.214	0	40	KGAB	
COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CCCC(=O)O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	4782968	WYPYWWZKHUUVPD-RGWZMNCVSA-N	528.510	3.215	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	8437840	QRPRSRRFBMQUQG-RJFKIUDMSA-N	526.570	3.370	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NCCc3c[nH]c4ccccc34)CC2)cc1	12662128	QYDXVBGVULNLOC-SANMLTNESA-N	522.671	3.227	0	40	KGAB	biogenic
COc1ccccc1N1CCN([C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1	19940831	QVKZHWPYAODWLC-AMGIVPHBSA-N	529.645	3.231	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1	20008211	DQEDYOKKVVRIDW-OAQYLSRUSA-N	516.547	3.158	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCC1)N1CCN(c2ccccc2F)CC1)OCO3	20081053	GCIVRKIIVTXUSL-VWLOTQADSA-N	517.565	3.409	0	40	KGAB	
CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@@H]1c1cc(OC)c(OC)c(OC)c1	20131546	FCQCQMDADOFWOI-HXUWFJFHSA-N	524.979	3.011	0	40	KGAB	
COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(I)cc2)c1	22229803	QEMPWKXDTDERFB-QGZVFWFLSA-N	500.358	3.400	0	40	KGAB	
COC(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)cc(C(=O)OC)c1	59834348	QZIMDQYGGXDELP-QHCPKHFHSA-N	540.594	3.105	0	40	KGAB	
CCOC(=O)C1=C(COCCNC(=O)c2ccccc2C(=O)O)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	67664838	IAYRABGXHCLELQ-QHCPKHFHSA-N	556.999	3.436	0	40	KGAB	in-vitro
O=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	72139591	AZWPJIJRTUSWQI-UHFFFAOYSA-N	540.613	3.275	0	40	KGAB	
COc1ccc(OC)c(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)N2CCc3ccccc32)c1	97985161	DLPYMSJGAUMAFN-UHFFFAOYSA-N	636.756	3.146	0	40	KGAB	
COc1cc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)ccc1O	100336284	VESDAKMFSPQFTN-KEEVHDRGSA-N	601.616	3.147	0	40	KGAB	
O=C(NCC(=O)N(Cc1ccc2c(c1)OCO2)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1cccs1	100414855	RRLWZDIQOOHAJR-LVXARBLLSA-N	535.622	3.272	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1	105500868	CCTKKEXSWVJPBD-VLOXRPPESA-N	541.423	3.486	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccc(OC)c(OC)c3)n2C)cc1	109146487	CJJPMTHQOSCRPI-NTUHNPAUSA-N	539.614	3.069	0	40	KGAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	215984417	HVUOGZLNALNIBU-FQEVSTJZSA-N	538.051	3.423	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222495684	JYWFIZBKMPEUNU-JOCHJYFZSA-N	506.644	3.079	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	223991874	PCVFEPAZWACQCC-OAQYLSRUSA-N	567.664	3.215	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224648669	GUZIHNUDADRYJF-QGZVFWFLSA-N	557.454	3.001	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	224991979	MYVKPEBRUBNAIW-UHFFFAOYSA-N	571.652	3.392	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	225391570	UQTPQLUZDWTZBO-NHCUHLMSSA-N	503.665	3.410	0	40	KGAB	
C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)C[C@@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@H]2C(C)(C)O	253504866	MKQCLTNEQAMHGK-DMNORTIBSA-N	620.824	3.121	0	40	KGAB	biogenic,in-vitro
CN1CCN(C(=O)CC2(COc3ccc(F)cc3)CCN(S(=O)(=O)c3c(F)cccc3F)CC2)CC1	257341810	ZMBLZHBZYRDYLL-UHFFFAOYSA-N	525.593	3.118	0	40	KGAB	
COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1	408693213	KNKBOSQDMWMFQL-UHFFFAOYSA-N	503.621	3.279	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC	409096689	KQXMADQBOGRHHA-VCHYOVAHSA-N	593.374	3.082	0	40	KGAB	
O=c1/c(=C\c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)o2)sc2n1CCCN=2	409184863	IIADXQUKUOSYQP-HZHRSRAPSA-N	528.055	3.399	0	40	KGAB	
CC(C)C[C@H]1C(=O)N(C)CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)CC(=O)N1C	643574890	YWMLPSHXUAXLIH-SMXONETASA-N	752.913	3.065	0	40	KGAB	
CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@]1(C)CC[C@]2(C)[C@@H]1[C@H](O)C[C@H]1[C@H]2C[C@H](O)[C@H]2C(C)(C)[C@@H](O)CC[C@@]12C	1529051579	QLPKLNOLHUEWSE-MNFDWSFRSA-N	638.883	3.296	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1	680753	ABPBRWSSXLUKCB-IGSWSUAKSA-N	508.596	3.300	0	40	KGAB	
CC(C)CCNC(=O)[C@@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6134312	JFFJIDQYWGMMTR-NFBKMPQASA-N	514.627	3.452	0	40	KGAB	
COCCCOc1cc(C[C@H](C[C@@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC	11677797	UXOWGYHJODZGMF-RCTAOEEJSA-N	551.769	3.294	0	40	KGAB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N3c4ccccc4NC(=O)C3(C)C)cc2)C1	12529313	WCPYQDCOWIIJDM-QZTJIDSGSA-N	513.616	3.274	0	40	KGAB	
CC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	13565555	XFOTYOIIFCITJC-QFIPXVFZSA-N	511.566	3.031	0	40	KGAB	
O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCN(c2ccccc2O)CC1	33002133	ZYLBQUJDJLPUEH-UHFFFAOYSA-N	524.618	3.005	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC(C)(C)C)cc1	33939861	VYFQTOUUTWNJNX-ARBRFZOISA-N	517.626	3.332	0	40	KGAB	
CCOC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n12	36011655	WTWKSECPFDWWKA-BQHLWDFWSA-N	514.607	3.052	0	40	KGAB	
O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	59838908	ANPQDHDFHKTMTP-UHFFFAOYSA-N	549.715	3.167	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(Nc2ccccc2F)s1	103090520	CKUWXNVDCGLOMR-UHFFFAOYSA-N	523.637	3.481	0	40	KGAB	
CCN1CCC[C@H]1CNC(=O)[C@H](C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	108448945	UEZWHESGGAKLFN-XZOYJPPVSA-N	566.699	3.264	0	40	KGAB	biogenic
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222606186	NJBGRJPILBNJFY-CYBMUJFWSA-N	523.936	3.427	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224550068	QAOHARVRHNJJOZ-XMMPIXPASA-N	519.664	3.194	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1	224682903	XSIYDKNMWMBVDQ-SFHVURJKSA-N	535.638	3.085	0	40	KGAB	
CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@]2(CO)[C@@H](O)[C@@H]1O	248340925	VKJLHZZPVLQJKG-XIVDGVEESA-N	506.724	3.026	0	40	KGAB	endogenous,in-man
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[C@]1(C)O[C@@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	253639761	QWPXBEHQFHACTK-AOVJTYERSA-N	565.063	3.117	0	40	KGAB	
CCCS(=O)(=O)N1CCC2(C/C=C/COc3ccccc3C(=O)NC[C@@H](Cc3ccccc3)NC2=O)CC1	257231949	GIUWDHVOLYOMCJ-HCXLOTKHSA-N	539.698	3.305	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	260980920	OBEXFLGLOOKJMA-OFNKIYASSA-N	531.675	3.336	0	40	KGAB	
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)cc1	408823450	DIAGHXLKWGYGPR-GAISBVLPSA-N	648.475	3.183	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408948361	RHXFHLLOISNWBK-BFHGZXLWSA-N	626.856	3.389	0	40	KGAB	
Cc1cc(C)n(CCNC(=O)CN2CCCCCOc3ccccc3N(CC(=O)NCCn3nc(C)cc3C)c3cncc(c3)C2=O)n1	643584581	DZLXXZHSYLBCBD-UHFFFAOYSA-N	655.804	3.484	0	40	KGAB	
Cc1ccccc1CN1CC(=O)N2CC[C@@H](CC(=O)N3CC[C@@H](O)C3)[C@@H](C=CCOc3ccccc3C1)C2	958317770	MBRNKJCVGIEWSF-GYGTVUFYSA-N	517.670	3.394	0	40	KGAB	
CN1CCC=C[C@H](OCCN2CC(F)(F)C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N(C)CCO)CC1=O	1777699060	IHYDZFFQPUKFIP-RFHSPXFSSA-N	850.426	3.457	0	40	KGAB	
CCc1ccccc1NC(=O)CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1	2037879145	ABFAXIGFHOAMGG-LJAQVGFWSA-N	504.631	3.155	0	40	KGAB	
O=C(OCC(=O)N1CCc2ccccc2C1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2	3245774	UNAWVCQWIGYNGU-UHFFFAOYSA-N	508.552	3.000	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc3ncccc3c2)c1N	6446467	CQGZQBOZGUKTKY-WMZHIEFXSA-N	530.610	3.056	0	40	KGAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)cc1	6843638	GAMJSLNZYOZZDZ-OXJNMPFZSA-N	513.645	3.131	0	40	KGAB	
CCN(c1ccc(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1)C(C)C	8665034	LVQOTQPIHZLUKD-UHFFFAOYSA-N	503.621	3.046	0	40	KGAB	
COc1ccc(CN(C)C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)c(OC)c1	12908413	FXBJRYJGAPXBOM-JOCHJYFZSA-N	510.616	3.398	0	40	KGAB	
COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(C)C)N[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	20762920	KHTZZYKUGADTOA-SFOWLQBLSA-N	506.562	3.385	0	40	KGAB	biogenic
COC(=O)C1CCN(C(=O)c2nc(-c3ccc(C)cc3)cc3c2nc(C)n3[C@@H]2CCS(=O)(=O)C2)CC1	41105046	WJYQZZWMUACLRN-HXUWFJFHSA-N	510.616	3.100	0	40	KGAB	
COc1cc2c(c(OC)c1OC)-c1ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)c(=O)cc1[C@@H](NC(C)=O)CC2	70705108	LNGZCPDFDMUMMP-QFIPXVFZSA-N	571.586	3.098	0	40	KGAB	biogenic
O=C(NC[C@@H]1CCCO1)[C@H](c1ccco1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100377963	HZNZWKTUGSTYTQ-DFBJGRDBSA-N	572.039	3.143	0	40	KGAB	
COc1ccc(CCNC(=O)CCCn2c(SCC(=O)Nc3cc(C)[nH]n3)nc3cc4c(cc3c2=O)OCO4)cc1OC	102755665	SBPXCGCJWOLSNQ-UHFFFAOYSA-N	608.677	3.044	0	40	KGAB	
CCn1cc(C(=O)N2CCC(N3CCCCC3)CC2)c(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)n1	102920438	QQCZQFXTTJFGKC-UHFFFAOYSA-N	542.750	3.121	0	40	KGAB	
O=C(NCCCN1CCCC1=O)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1	102935303	UVUVXAYSMYKZGN-UHFFFAOYSA-N	568.724	3.154	0	40	KGAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@](Cc1ccccc1)(C(=O)OC)N[C@H]2c1ccc(OC)cc1	106341024	YJTIKQVBSVAFNQ-SODQHWRNSA-N	528.561	3.086	0	40	KGAB	
O=C(/C=C\c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O	150665030	SNKFFCBZYFGCQN-VOCJKTOLSA-N	718.620	3.335	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222472381	PQKZIDPPSQUZLH-QHCPKHFHSA-N	558.056	3.221	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	222531189	BNMFHNUGWBYYBE-OAHLLOKOSA-N	501.983	3.328	0	40	KGAB	
C[C@H]1Cc2cc(Br)ccc2N1C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl	222830705	XIACFKGXQRLTAZ-AWEZNQCLSA-N	529.840	3.480	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223049150	ZLJQEXCVOZGKFX-KRWDZBQOSA-N	510.454	3.077	0	40	KGAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	223483933	XNZHMNOKRZXAGV-LJQANCHMSA-N	500.448	3.355	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224062438	JHWKDGQORXMVPE-DEOSSOPVSA-N	520.671	3.205	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c2ccc(C)cc2C)cc1	224205299	DQONGVHCHMNSTQ-UHFFFAOYSA-N	559.710	3.253	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224834752	GUMINZQRTNACDK-SFHVURJKSA-N	533.622	3.187	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225026481	RPIPECIMZBQIKQ-WOJBJXKFSA-N	519.664	3.110	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1	225190302	WSXDJRIKZCUHOP-OAQYLSRUSA-N	509.628	3.362	0	40	KGAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1	247942918	NTGOAKKICKTSBY-HNRABGRISA-N	519.561	3.294	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	260920322	GOXVQHBMQHUPKZ-XXBNENTESA-N	549.690	3.201	0	40	KGAB	
Cc1ccc(Cl)cc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCCn3ccnc3)CC2=O)cc1	408576290	GIAWSQSXNCNLCP-LJQANCHMSA-N	509.994	3.422	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	408626049	KOWZUIAZMCIUOS-UHFFFAOYSA-N	544.582	3.342	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409162055	QRTWCAQTMITOLB-ZHHPLPSFSA-N	612.502	3.315	0	40	KGAB	
CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)ccc1OC	409194762	LZXLDAOIAODNRX-NDENLUEZSA-N	500.529	3.321	0	40	KGAB	
CCn1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C(C)C)NC(=O)C2)c(C)n1	643559114	MIZCHMOKZBWAAR-NRFANRHFSA-N	504.031	3.050	0	40	KGAB	
O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1ccccc1)CC2=O)N1CCOCC1	958317895	XHJWZDJEASFKOA-UIOOFZCWSA-N	503.643	3.351	0	40	KGAB	
CCN(CC(=O)Nc1cc(C(F)(F)F)ccc1OCCOC)S(=O)(=O)c1ccc2c(c1)OCCO2	2641477	WVZVOXQIUVBHRQ-UHFFFAOYSA-N	518.510	3.151	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)NCc2ccccc2)nc2ccccc2c1=O	2652148	HSBWHQAQVGIWGG-UHFFFAOYSA-N	522.652	3.353	0	40	KGAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1	3199172	YVOVRZRCNZTMIZ-UHFFFAOYSA-N	501.630	3.445	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)cc3Br)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	8424782	PXYMBGQZYVOYJO-KIHONOKQSA-N	589.464	3.292	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	9334141	QCMKIZDAQKVOEB-MGSPXPDISA-N	506.580	3.122	0	40	KGAB	
Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)o1	12714977	ZGAVGCRSCJQZDA-UTKZUKDTSA-N	511.604	3.026	0	40	KGAB	
O=C1CCC(C(=O)Nc2ccc(N3CCCC3)c(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)=NN1	14358372	DIVRSQDYGRILTQ-UHFFFAOYSA-N	509.510	3.311	0	40	KGAB	
CCOc1ccc([C@H]2NC(=O)NC(CS(=O)(=O)c3ccc(Br)cc3)=C2C(=O)OC)cc1	20849078	OCDDPDPEPLUUKM-LJQANCHMSA-N	509.378	3.103	0	40	KGAB	
CC(=O)c1cccc(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1	59671406	ZQJLRICMBAKMMY-MOPGFXCFSA-N	522.446	3.365	0	40	KGAB	
O=c1cccc2n1C[C@H]1C[C@@H]2CN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)Nc2ccc(-n3cccn3)cc2)C1	67870843	BRBWHFSOOANHIM-RTCYWULBSA-N	543.741	3.150	0	40	KGAB	biogenic,in-vitro
CSCC[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1)C(=O)O	70687552	NXROWZGCBRKSDH-VXKWHMMOSA-N	546.690	3.165	0	40	KGAB	biogenic
COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1	100335310	NHCRUKZERZOCIV-MUAVYFROSA-N	557.607	3.234	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	100935960	XYHRFVUPOYNNSJ-YOKWNPFVSA-N	560.575	3.426	0	40	KGAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1	101389630	DGDAPPUTKJLXKK-YRIIQKNPSA-N	537.551	3.433	0	40	KGAB	
CCOC(=O)C1=C(CSc2nnc(COc3cccc(Br)c3)n2N)NC(=O)N[C@@H]1c1ccc(C)o1	102818498	QHZKWMQTTJGWKP-LJQANCHMSA-N	563.434	3.198	0	40	KGAB	
COc1cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)ccc2OC)cc(OC)c1	103002271	DQBIXTZDEFCWST-UHFFFAOYSA-N	599.647	3.356	0	40	KGAB	
C[C@H](c1nnc(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1-c1ccc(F)cc1)N1CCCCC1	103121943	LTLYKOZLUOAAKJ-GOSISDBHSA-N	546.694	3.052	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222401979	ZTAKSTZXDJEZJV-JOCHJYFZSA-N	506.644	3.079	0	40	KGAB	
O=C(NCCO)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	223023350	UHGMCJHGZIWKGY-LJAQVGFWSA-N	563.720	3.152	0	40	KGAB	
COc1ccc(CCNC(=O)[C@H](c2ccccc2)N(Cc2ccccc2)C(=O)CN(C)S(C)(=O)=O)cc1OC	223331269	XXIMQZAQQLSAQX-NDEPHWFRSA-N	553.681	3.024	0	40	KGAB	
COc1ccc(N(CCCC(=O)NCc2nc(-c3cccc(Br)c3)no2)S(C)(=O)=O)cc1	223405500	LFUPIPYWTVJKKW-UHFFFAOYSA-N	523.409	3.370	0	40	KGAB	
CC[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	224747555	OIBIGIIBNCLIQZ-QFIPXVFZSA-N	510.056	3.042	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224963181	AHGXEMWGWJJDGE-FQEVSTJZSA-N	531.675	3.336	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225146194	KYDZXQLXWXIGFS-ZWKOTPCHSA-N	540.082	3.455	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225320984	QYMDPUPQSOXXFI-DEOSSOPVSA-N	541.670	3.486	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1	225359042	UNEAQAWJJRRAKJ-PMACEKPBSA-N	519.664	3.192	0	40	KGAB	
Cc1n[nH]c(C)c1CCC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1	257336599	YPEIDDVEIUFKCT-HHHXNRCGSA-N	516.086	3.464	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	260949267	JOPSTGKPVWVPOP-NQIIRXRSSA-N	507.628	3.322	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	260978388	NRRCTZVOFFDPRZ-UWJYYQICSA-N	521.611	3.043	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)cc1	408618312	GHAMAMCUORIPKD-UHFFFAOYSA-N	542.610	3.371	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cccc(I)c4)c(=O)n32)cc1OCC	408936811	GEXKENIALQLXRY-BYUJNSPJSA-N	590.439	3.420	0	40	KGAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408951774	UZKYZYSPGQYDNI-IDGGIGOKSA-N	570.792	3.268	0	40	KGAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)c(OCC(=O)O)c(OC)c3)c2=O)=N1	409034886	ORVBSVGRYYLIMU-LPRAYXGFSA-N	587.448	3.033	0	40	KGAB	
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)cc(I)c2O)C1=O	409072743	KVEBPTRMBKLXLH-ONUAPLEPSA-N	559.119	3.199	0	40	KGAB	
O=C(O[C@H](C(=O)N=c1cc[nH]cc1)[C@@H](OC(=O)c1ccccc1Cl)C(=O)O)c1ccccc1Cl	409377847	LLAVBZPASJWOJR-RBUKOAKNSA-N	503.294	3.285	0	40	KGAB	
O=C(O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21	644163795	JYDDNDUWEXGYKC-CYXNTTPDSA-N	531.609	3.467	0	40	KGAB	
C[C@H](OC(=O)[C@H](C)Oc1ccc(-c2coc3cc(O[C@H](C)C(=O)O[C@H](C)C(=O)O)ccc3c2=O)cc1)C(=O)O	725405703	VGRONVPGXLFTKW-XUWVNRHRSA-N	542.493	3.027	0	40	KGAB	
CC(C)c1ccc2c(c1)OCCC1(CCN(Cc3ccc(F)c(F)c3)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O	1548890454	PPUKJIHGZZTDTJ-QPPBQGQZSA-N	563.667	3.146	0	40	KGAB	
CCOc1ccc(S(=O)(=O)n2c(=O)n(S(=O)(=O)c3ccc(OCC)cc3)c3ccccc32)cc1	645661	QQEGYLBLEGLIAI-UHFFFAOYSA-N	502.570	3.074	0	40	KGAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)/C=C/c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl	3379502	GRTYMEJIYFUBBE-YVZNUBBCSA-N	502.376	3.062	0	40	KGAB	
CC1(C)O[C@@H]2O[C@@H](C(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)[C@H]3OC(C)(C)O[C@H]3[C@H]2O1	5226045	MOUPYPMMLSEMOS-FEGQLOPGSA-N	583.634	3.135	0	40	KGAB	
CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)[C@@H](C(=O)NC1CCCC1)c1ccc(C)o1	6600150	RHEFQVQERRQSNU-AREMUKBSSA-N	554.648	3.314	0	40	KGAB	
Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2ccccc2)c1	8684008	WXMOLCXJASFOBR-UHFFFAOYSA-N	564.693	3.487	0	40	KGAB	
COc1ccc(CCN2C[C@@H](C(=O)OCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)CC2=O)cc1OC	13011575	QOBSWGGPUZVXTD-NRFANRHFSA-N	520.586	3.079	0	40	KGAB	
CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(Br)cc3)C2=O)cc1	14110832	CFYJIPXTMXOLOS-QHCPKHFHSA-N	501.381	3.337	0	40	KGAB	
CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1	22246425	ZHNVNBMKXOOZQR-IBGZPJMESA-N	514.431	3.184	0	40	KGAB	
CC[C@@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(CC(=O)Nc4ccc(C)cc4)c(=O)n3c2c1	45943446	JOBGFXIJCJFTIA-LJQANCHMSA-N	518.618	3.332	0	40	KGAB	
CCn1cc(C(=O)NCCc2cccs2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338567	JGKHZVIAVWLJFC-UHFFFAOYSA-N	501.678	3.065	0	40	KGAB	
CC(=O)N[C@H]1[C@H](Sc2nnc(-c3ccccc3Cl)n2-c2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	70712128	HQRSLVNTRYJBFA-CMSSPHMHSA-N	617.080	3.336	0	40	KGAB	biogenic
O=C(c1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	97948438	FZEVQVPARRRDIC-UHFFFAOYSA-N	570.646	3.060	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1	100189781	ZYAWORDZBVYVEK-PNZYDNNZSA-N	538.622	3.310	0	40	KGAB	
Cn1c([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)nc2ccccc21	100338052	QSFHOKPUOJVSBY-ONOMSOESSA-N	581.633	3.159	0	40	KGAB	
COCCn1c(-c2cc(OC)ccc2OC)cs/c1=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1	102927188	IJVNCHXYPUEZJK-OCOZRVBESA-N	519.645	3.134	0	40	KGAB	
O=C(Nc1ccc(C(F)(F)F)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	112246926	BNGODOLDXFCXNM-QFIPXVFZSA-N	553.584	3.408	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223101379	XVTVKXSCGNIIJP-VWLOTQADSA-N	553.681	3.246	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223250598	BGLSRYPGIXVKRH-NRFANRHFSA-N	517.648	3.212	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223351481	LFBOVCVKCFUNCO-LJQANCHMSA-N	504.411	3.452	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224607324	DIHNSIAGRFNOGP-OAQYLSRUSA-N	524.481	3.201	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224931656	HYNMAQWNZDMCNK-DEOSSOPVSA-N	536.670	3.027	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225525261	JWZUKKLICWNWSB-SFHVURJKSA-N	571.481	3.308	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	260874426	LZUNLKLTTCIGLF-GOSISDBHSA-N	538.066	3.209	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	261035793	XYEVLFBOAFNIQJ-SFTDATJTSA-N	561.701	3.345	0	40	KGAB	
CCOC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2cccc(OC)c2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409383639	YTVFBPJXYFSKNP-DNQXCXABSA-N	565.531	3.355	0	40	KGAB	
CCOC(=O)[C@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br	409402504	VZDJATNJSXCYLO-KPENOIPVSA-N	521.320	3.252	0	40	KGAB	
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](NC)C(C)C)C(C)C	503971899	MFRNYXJJRJQHNW-GTFJZRQNSA-N	731.976	3.104	0	40	KGAB	
O=C1N[C@@H]2CCN(CC(=O)N3CCN(c4ccccc4)CC3)C[C@@H]2CC=CCC2(CCOCC2)C(=O)N[C@H]1Cc1ccccc1	1615126185	JMSRBDFKYUNAPH-GQUWGDPSSA-N	613.803	3.016	0	40	KGAB	
Cc1ccc(S(=O)(=O)NC(=O)Nc2c(-c3nc4ccccc4s3)[n+]([O-])c3ccccc3[n+]2[O-])cc1	1616427	PSKRRUNTPLZYEE-UHFFFAOYSA-N	507.553	3.202	0	40	KGAB	
Cc1c(NC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c(=O)n(-c2ccccc2)n1C	3265118	XYQIWNISGVZODY-UHFFFAOYSA-N	512.613	3.389	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1	7058917	QKAAFRDPHCRAAL-NRFANRHFSA-N	511.604	3.258	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(F)cc3)n2)cc1	7060746	QDEPMUYVPAFKIY-VAVYLYDRSA-N	602.623	3.282	0	40	KGAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)[C@H]2COc3ccccc3O2)ccc1N1CCOCC1	12542298	HNDXGDPXPPLKRN-XMMPIXPASA-N	525.583	3.111	0	40	KGAB	
Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)cc1F	33666521	DYCMSCOXEDAAJS-UHFFFAOYSA-N	511.575	3.441	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2)c1	44792422	OONJOEFYCHYMCN-UHFFFAOYSA-N	509.628	3.244	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	58825350	XZFJIFVKKVCIRF-OBXYEHHASA-N	517.401	3.471	0	40	KGAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)n1	60043031	WMJOQJKZWHOXEJ-OAHLLOKOSA-N	524.024	3.032	0	40	KGAB	
CCCCN1CCN(C(=O)c2cn(CCC)nc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1	67337653	WSJIWHNKBUNSRV-UHFFFAOYSA-N	537.130	3.015	0	40	KGAB	
CC1(C)C[C@H](NC(=O)CSc2nnnn2-c2ccccc2)C[C@](C)(CNC(=O)CSc2nnnn2-c2ccccc2)C1	96022124	KOTDICDAMJYQNG-MMTVBGGISA-N	606.782	3.340	0	40	KGAB	
Cc1ccc(C)c(NC(=O)CCSc2nnc(NC(=O)CCN3C(=O)c4ccccc4S3(=O)=O)s2)c1	97994909	UKAGFKMFTSYRIB-UHFFFAOYSA-N	545.668	3.449	0	40	KGAB	
Cc1ccc(S(=O)(=O)NC(=O)OCCSCCSCCOC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1	100959820	IIWNYEBUFURQPU-UHFFFAOYSA-N	576.740	3.300	0	40	KGAB	
Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C	102245394	IFEJMTASIUWNDA-GDLZYMKVSA-N	553.707	3.366	0	40	KGAB	
C[C@@H]1CCCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3N3CCOCC3)c2)C1	103010782	JJWSQBLWYZOPOK-JOCHJYFZSA-N	590.768	3.371	0	40	KGAB	
CCOC(=O)C1(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cc(F)ccc4OC)C3)cc2)CC1	222625387	QZBKCDQHEBWPSI-KRWDZBQOSA-N	504.580	3.468	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223421106	VUWVTNPGPSECML-OAQYLSRUSA-N	537.654	3.331	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223423881	VVSAENSXMJKRLA-AREMUKBSSA-N	541.645	3.377	0	40	KGAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223758238	JJMAEDGJKQLWKF-NDEPHWFRSA-N	565.692	3.440	0	40	KGAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224142453	NOLUDTLDISGVIO-SFHVURJKSA-N	553.523	3.394	0	40	KGAB	
CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224176404	LRHSCKGXWJJKDU-XMMPIXPASA-N	533.650	3.386	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O	224548491	HWXNCDWOYQWHDY-XMMPIXPASA-N	503.665	3.493	0	40	KGAB	
COc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	224716241	IXPMLCSKCGCABT-KRWDZBQOSA-N	540.480	3.166	0	40	KGAB	
COc1cccc(S(=O)(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c1	257203801	ARRFLFKLIBMTIB-SANMLTNESA-N	536.094	3.363	0	40	KGAB	
CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccncc1)c1ccccc1)S(C)(=O)=O	260719785	MTRUBDYPOMCQBO-DEOSSOPVSA-N	515.035	3.013	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	260852412	FIYDHOPFXZGTLB-QGZVFWFLSA-N	570.506	3.174	0	40	KGAB	
O=C(NCc1ccc2c(c1)OCO2)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	408597346	VAVNQXBGHIMDRT-FQEVSTJZSA-N	517.401	3.384	0	40	KGAB	
Cc1cc(N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(C)(=O)=O)ccc1Br	408627290	ZABRODJRNKSAGW-RMKNXTFCSA-N	506.466	3.381	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408877623	WJHIKIARDFLXIY-WLJFKGHSSA-N	514.003	3.490	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408911359	NEDPSVYGFDMVLC-NLZIUFDSSA-N	538.622	3.223	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3O)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409032318	CNIOKXRRHMIPKO-IZBTWGKQSA-N	524.595	3.005	0	40	KGAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)cc1O[C@H](C)C(=O)O	409399221	IKGAFIKGIZYMET-LYGDGENHSA-N	537.319	3.172	0	40	KGAB	
Cc1cccc2nc(C(=O)N3CCCCNC(=O)c4cc(Cl)ccc4OC[C@H](C(C)C)NC(=O)C3)cn12	643556139	FPCVYQQOBFEASQ-JOCHJYFZSA-N	526.037	3.482	0	40	KGAB	
CC(C)(CNC(=O)[C@@H]1CCC(=O)N(Cc2ccccc2)CC(=O)NCCOc2ccccc2C(=O)N1)c1ccc(F)cc1	643570208	RANPSZXDZIFUPY-MHZLTWQESA-N	588.680	3.336	0	40	KGAB	
O=C1N[C@@H]2CCN(CC(=O)N3CCc4ccccc43)C[C@@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1	1615126900	OODQPEAEZCTQBH-ZGIBFIJWSA-N	570.734	3.257	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC3CCCCC3)c3ccco3)n2)cc1	888276	BTTKDKHOVSKEIR-RDGATRHJSA-N	522.606	3.140	0	40	KGAB	
CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccn2)C[C@@H]2CCCO2)cc1	6134553	SBHATDSBXZVISK-YADHBBJMSA-N	507.678	3.405	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1	6601436	XRVOXYPTKREJNZ-JTSKRJEESA-N	541.605	3.045	0	40	KGAB	
Nc1nc(SCC(=O)Nc2ccc(F)cc2F)[nH]c(=O)c1NC(=O)c1ccc(Br)cc1	9518106	MJBZOVBEQJSAKX-UHFFFAOYSA-N	510.320	3.376	0	40	KGAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)sc2c1CCC2	11852966	RSOUASQFOYAMNJ-UHFFFAOYSA-N	535.644	3.129	0	40	KGAB	
C[C@@H]1CCc2c(sc3ncn4c(SCC(=O)Nc5ccc(S(=O)(=O)N(C)C)cc5)nnc4c23)C1	12640741	OORXNLDOVMIBMS-CYBMUJFWSA-N	516.674	3.445	0	40	KGAB	
O=C(CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)N1CCc2ccccc2C1	13133789	FVXXXOXQNBSZRA-UHFFFAOYSA-N	501.958	3.250	0	40	KGAB	
COCCn1c(-c2ccc(Cl)cc2)nn(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1=S	15982083	BAQJSWLAZGZDBI-UHFFFAOYSA-N	508.069	3.345	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccc(F)cc2)cc1OC	59983981	DRFPASRLPCYXEN-QGZVFWFLSA-N	550.630	3.319	0	40	KGAB	
O=C(O)CN1C(=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	100859926	QCZWUQBVWMEHDX-LJIOQOEMSA-N	518.616	3.457	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	103446861	LCSOLKAHWROVFU-KDMTZKAISA-N	533.400	3.171	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccccc1OC	103602446	YOMIMWXFNYCXMY-HSELDNCXSA-N	512.971	3.189	0	40	KGAB	
O=C(OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)c1cccnc1SCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1	150509777	KLMCAAKVPMXDHK-LOSJGSFVSA-N	669.888	3.027	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222532207	CPFJSIRYIUXOAS-XMMPIXPASA-N	537.613	3.137	0	40	KGAB	
CCOc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1	223054242	WLYFKFHEOSJTIO-DEOSSOPVSA-N	503.665	3.493	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	224396699	KMXIONGDJWOOEV-UHFFFAOYSA-N	602.150	3.391	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225435503	JWVKFVPFIAYLRE-JOCHJYFZSA-N	524.083	3.491	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260811532	SNCFNZSKQYSRSB-HXUWFJFHSA-N	531.675	3.336	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1OC	260908856	PXYHMHKVTYASBP-GOSISDBHSA-N	540.082	3.313	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1	408617122	HSIBVSBIWUQOJE-UHFFFAOYSA-N	542.566	3.111	0	40	KGAB	
COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccc(OC)c4)cc3)CC2=O)cc1	408636814	CSSCBBWEWVLTRN-OAQYLSRUSA-N	531.517	3.480	0	40	KGAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1C(=O)N1CCCCC1	408693452	VGIVVHFYMDEJIV-UHFFFAOYSA-N	536.657	3.379	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C(=O)O)ccc3Cl)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408870070	UTUPKFNTVATETR-ZRELAVNMSA-N	558.012	3.188	0	40	KGAB	
CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n21	408970293	FIYUVWZHRKAQSL-RQLGBQGVSA-N	633.517	3.309	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(C)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409033952	GOFRKUAAYOGOAL-SCRHHBKZSA-N	550.633	3.057	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC	409098624	IXBSYZYHEPJKSI-YBFXNURJSA-N	607.401	3.472	0	40	KGAB	
CCOC(=O)CN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2cc(OCC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409385705	CFGAZVNWPINQME-CZNAVJSXSA-N	684.565	3.248	0	40	KGAB	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@H]43)[C@@H]21	524731051	INGHYZKZWLBSHT-ZGJABYEYSA-N	572.662	3.458	0	40	KGAB	biogenic
Cc1ccc(S(=O)(=O)Nc2ccc(N([C@H]3CS(=O)(=O)C[C@H]3O)S(=O)(=O)c3ccc(C)c(C)c3)cc2)cc1C	575422573	NIWJFMHAUPHULB-IZZNHLLZSA-N	578.734	3.074	0	40	KGAB	
CCCNC(=O)[C@@H]1CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)CCCCCCOc2ccccc2C(=O)N1	1615154306	FHCGNRULUZDAFO-UIOOFZCWSA-N	550.700	3.182	0	40	KGAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(OC)c(OC)c2)c1	6074433	JBGGOWVBSMKJKE-OAQYLSRUSA-N	541.630	3.153	0	40	KGAB	
COc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2cc1OC	6136457	OXKMWMAYUHSXKS-NDEPHWFRSA-N	537.624	3.492	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(c2nc3ccccc3s2)CC1	6321313	RJHBDXZXYCUFFJ-XMMPIXPASA-N	530.658	3.299	0	40	KGAB	
COc1cccc(CN(C(=O)c2csnn2)[C@H](C(=O)NCc2ccc3c(c2)OCO3)c2ccncc2)c1	12872500	IYMQCUINOFRCJS-DEOSSOPVSA-N	517.567	3.371	0	40	KGAB	
CC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)NC1CCN(c2c(Cc3ccccc3)c(C)nc3ncnn23)CC1	13565591	JNFZDLXKTUQJEV-MHZLTWQESA-N	525.657	3.164	0	40	KGAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(I)cc2)C1	13580669	HNHJNQQLMZDJQH-CYBMUJFWSA-N	518.348	3.478	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4F)CC3)cc2c1	19940323	ZTRWHLFRIPKEEZ-LVXARBLLSA-N	517.609	3.361	0	40	KGAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)C1=O	34797442	BOEQDYVNNIZLQF-DGUDUIIESA-N	512.632	3.149	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccc(F)cc2)cc1OC	59983979	DRFPASRLPCYXEN-KRWDZBQOSA-N	550.630	3.319	0	40	KGAB	
CCN(C(=O)CSC1=N/C(=C\c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)[C@H]1CCS(=O)(=O)C1	97979152	KZVULCJEXFSJJZ-JJBLJPBOSA-N	539.582	3.394	0	40	KGAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O	97980373	NLVXYGMISTWFKC-BMCPSXHCSA-N	562.069	3.227	0	40	KGAB	
CC(C)CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	97982488	MGYQGYUZEWOVHC-UHFFFAOYSA-N	542.592	3.386	0	40	KGAB	
Cc1nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c2c(C)c(C(=O)O)sc2n1	97982701	KOBXXSPJOUUZBR-UHFFFAOYSA-N	557.075	3.411	0	40	KGAB	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C)N[C@]4(C(=O)N(Cc5ccc(F)cc5)c5ccccc54)[C@@H]3C2=O)cc1	100214816	RTUHDZFDZNZGFT-ALHGIDGMSA-N	512.541	3.324	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1F)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100377861	ZSVTZNDWNLHJBR-KDYSTLNUSA-N	583.613	3.175	0	40	KGAB	
CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c(=O)[nH]c1=O	103019945	KEUTWAAGLGSRKD-UHFFFAOYSA-N	588.642	3.152	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1ccccc1OC(C)C	111495535	BXBROXUKPCNPRC-LWUPDDLQSA-N	520.607	3.357	0	40	KGAB	
NC(=O)[C@@H]1CCS[C@H]2C[C@@]3(CCCN3C(=O)Cc3ccc(NC(=O)COc4ccc(Cl)cc4Cl)cc3)C(=O)N21	207889215	HBLHLJXFIPCEMW-PPNCUWOSSA-N	591.517	3.464	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222526034	CSEMOABGVJVKCV-MHZLTWQESA-N	554.688	3.441	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222723514	SWKPCIUPOXSHHN-CYBMUJFWSA-N	506.839	3.431	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCCO2	222871064	ZMCZXGWTHKKVIK-SANMLTNESA-N	581.691	3.009	0	40	KGAB	
CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223693043	TUKWCSFBZAVUNF-QHCPKHFHSA-N	520.671	3.471	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223872294	PTSAXCJMMLTDBC-GOSISDBHSA-N	521.611	3.044	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224057389	LIJGALMDOQCJFT-SFHVURJKSA-N	505.612	3.076	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224228199	RHQARRCRVUESJD-SFHVURJKSA-N	538.066	3.067	0	40	KGAB	
CC1CCN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)c2)CC1	224406852	ICYALRHNZMYIID-UHFFFAOYSA-N	549.715	3.091	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224959309	KMARDZLKQJRWOK-RUZDIDTESA-N	515.676	3.277	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225204951	VLYINEJPUARCLW-QFIPXVFZSA-N	510.056	3.448	0	40	KGAB	
COc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)cc1	225563693	ONZDKGIWZWOFHF-UHFFFAOYSA-N	523.677	3.445	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	226079647	BVBSAXWQBKFHPG-UHFFFAOYSA-N	569.749	3.372	0	40	KGAB	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O	245231853	KFYSYAFUDRHGBQ-KABOGAJBSA-N	668.788	3.428	0	40	KGAB	
O=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c2ccccc2O1	260737028	JQDOUEPXQPJMRW-BKMJKUGQSA-N	519.623	3.198	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1	260778694	IMLWUQDFGRWRBP-HXUWFJFHSA-N	559.685	3.099	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O	261016985	VNOQGAZFNIVNFE-HXUWFJFHSA-N	503.665	3.410	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	261020780	IGBCVUFDWZIGFD-OALUTQOASA-N	535.638	3.085	0	40	KGAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	261120964	ZGHQLHKUNZFDON-ROUUACIJSA-N	540.082	3.455	0	40	KGAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1	408694230	GQIOLWCLQAOLPJ-UHFFFAOYSA-N	510.996	3.324	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(O[C@@H](C)C(=O)O)c(Br)c3)C2=O)o1	409398025	BAMFAASKLQBQPC-VUPJLDGMSA-N	527.711	3.427	0	40	KGAB	
CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCCn3nccc3NS(C)(=O)=O)ccc21	643571122	YBSOBLVZOVBRRF-UHFFFAOYSA-N	581.743	3.399	0	40	KGAB	
O=C1C[C@@H](C(=O)NCCCc2ccccc2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N1	643576412	XPKKHCGGDRVAKE-IMKBVMFZSA-N	703.840	3.278	0	40	KGAB	
COc1ccc(CCNC(=O)[C@H]2Cc3cc(NC(C)=O)ccc3N3C[C@H]4C[C@H](c5cccc(=O)n5C4)[C@@H]23)cc1	1547208481	JBIRELLIOPGNDL-FPYUFQSSSA-N	526.637	3.339	0	40	KGAB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C4\C(=O)Nc5ccccc54)c(=O)n32)c(OC)c1	2089285	XKGCASCABXIEAL-ULWNEYHBSA-N	552.612	3.213	0	40	KGAB	
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](Nc2ncnc3[nH]cnc23)O[C@@H]1C	5439679	VCEWFFSOGKSWLL-AEYAVTCZSA-N	575.755	3.170	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	8818855	NOYCDLBCWHANEB-IGSWSUAKSA-N	506.580	3.041	0	40	KGAB	
COc1cc2c(cc1OC)CN(C(=O)c1cc(S(=O)(=O)N3CCOCC3)c(Cl)cc1Cl)CC2	12949222	SCOBHQMAISWCTD-UHFFFAOYSA-N	515.415	3.230	0	40	KGAB	
COc1ccc([C@@H](CNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)N2CCCC2)cc1	13005171	PAIIHBQTFHVKNR-OAQYLSRUSA-N	510.454	3.079	0	40	KGAB	
O=C1N=C(O)[C@@]2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4[C@@H]32)C(=O)N1Cc1ccccc1	13541490	KEBJFDRNPVYDHT-BTYSJIOQSA-N	505.534	3.460	0	40	KGAB	
Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)S(C)(=O)=O)c1	13678979	VQZFHVVHIXRAJE-INIZCTEOSA-N	508.647	3.354	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	16187646	VHGUKXFLZVHPTL-UHFFFAOYSA-N	505.946	3.337	0	40	KGAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O	22533504	XLYMFQGCHCVVOC-HXUWFJFHSA-N	506.581	3.205	0	40	KGAB	
Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)n1	33356162	AEXHEXORZBEOTR-UHFFFAOYSA-N	531.642	3.070	0	40	KGAB	
COc1ccc(OC)c(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)c1	69382886	DJZVUCWUNZBYHD-UHFFFAOYSA-N	508.600	3.059	0	40	KGAB	
COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)N3CCc4cc(OC)c(OC)cc4C3)co1)CC2	70666111	XSDGBIOZLFLVET-UHFFFAOYSA-N	550.608	3.196	0	40	KGAB	biogenic
O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	100352988	DVLNRJKGCMFUAW-ATIYNZHBSA-N	557.644	3.168	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccccc2)C(=O)CNC(=O)c2ccco2)cc1OC	100413002	MUTYFKUKVKGIQD-LXFBAYGMSA-N	549.624	3.134	0	40	KGAB	
COc1ccc(-c2csc(C3=C(O)CN(CCc4ccc(S(N)(=O)=O)cc4)C3=N)n2)cc1OC	102732291	KEPOUCRGTXSLBF-UHFFFAOYSA-N	500.602	3.279	0	40	KGAB	
COc1ccc([C@@H](CNS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccc(OC)cc3)N(C)C)c2)N(C)C)cc1	102856168	QJSUBOHMALVPTA-WUFINQPMSA-N	554.713	3.318	0	40	KGAB	
CC(C)CN(C(=O)CN(C)C(=O)CSc1cc(Cl)ccc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	103038429	LHFLQAYIPANQCH-UHFFFAOYSA-N	544.505	3.321	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2cc(C)ccc2Br)c1	150495720	WCOCBFDCQSBCCI-UHFFFAOYSA-N	682.571	3.383	0	40	KGAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)cc2)cc1	222706414	NKCTXJBKFJAWEB-UHFFFAOYSA-N	547.655	3.462	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222873605	YBWZNZASRIQYCK-HXUWFJFHSA-N	503.640	3.486	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	222944931	IOUICPBGISPWEK-DEOSSOPVSA-N	599.706	3.470	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223076383	YVWXMKQLSMVWSV-HXUWFJFHSA-N	510.454	3.077	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223215555	VLNBTLHECVXAQP-SFHVURJKSA-N	510.056	3.448	0	40	KGAB	
Cc1cccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1	223858441	SEKJHCHZZMZXCH-UHFFFAOYSA-N	500.548	3.296	0	40	KGAB	
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(OC)c(OC)c3)Oc3cc(C)ccc32)cc1	224519838	CBEYCGPYCLXVOK-VWLOTQADSA-N	512.584	3.294	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224658802	AYRQHJWIHGJCIB-HSZRJFAPSA-N	520.671	3.327	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224790220	ZKUXXXVOCYPCNS-KRWDZBQOSA-N	526.055	3.067	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224840318	IFDRTEOHBKWAKJ-KRWDZBQOSA-N	513.035	3.035	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2ccc(F)cc2)cc1	225249987	XJTQUDGYSLPVJK-OAQYLSRUSA-N	500.548	3.376	0	40	KGAB	
Cc1c(NC(=O)[C@H](C)OC(=O)[C@@H]2CS[C@]3(c4ccc(F)cc4)CCC(=O)N23)c(=O)n(-c2ccccc2)n1C	230032132	UAGUUJAZAFUUQH-WNLMNSNFSA-N	538.601	3.085	0	40	KGAB	
C[C@H]1C[C@@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@@H]1[C@@]1(C)CC[C@@H]2[C@H](CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]24C)[C@@]1(C)[C@H]3O	253593465	GLLZLDSGWZPONU-IWUAUNIKSA-N	622.840	3.367	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	261058016	NERYJIXTOPUDQU-MSOLQXFVSA-N	540.082	3.455	0	40	KGAB	
Cc1c(NC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(=O)n(-c2ccccc2)n1C	408671274	KICXTLCAPLAXOF-ATEVHTGXSA-N	518.573	3.315	0	40	KGAB	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1	408702333	BKAXCKXLPXDRMU-SFHVURJKSA-N	575.665	3.369	0	40	KGAB	
O=C(CNC(=O)CNC(=O)OCc1ccccc1)NCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1	409001515	IVAHDDNZJJVOEJ-UHFFFAOYSA-N	532.641	3.252	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(F)cc1	409159817	ABKPMQYBTYHKMY-MRJHHRETSA-N	570.440	3.437	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(F)cc3)C2)ccc1OCCCN1CCCCCC1=O	585281052	VVBPCCBRYPZXRI-WJOKGBTCSA-N	571.690	3.480	0	40	KGAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@H](Cc3ccccc3)C(=O)N(CC)CCOc3ccccc3C(=O)N2)cc1OC	643578709	GGYNUXJZDOHURJ-URLMMPGGSA-N	644.769	3.300	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	4489258	AYXZZSKDDFAGGJ-GFPOGIEWSA-N	585.638	3.094	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@H]1c1ccc(OC)cc1	6227832	HJHVOPCXFWTPTG-YMFQVDJJSA-N	500.523	3.408	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(F)F)cc1	16740696	PNYGTRUDQYWAGE-UBXANZILSA-N	500.523	3.408	0	40	KGAB	
Cc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c12	19826376	KMDXEIXNVDSIRZ-CPJSRVTESA-N	503.582	3.053	0	40	KGAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)cc1	20061277	JYEUATZJUWMSTH-KRWDZBQOSA-N	503.602	3.289	0	40	KGAB	
O=C(COC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)Nc1nc(-c2ccc(F)cc2)cs1	96021608	MAVSOTRMVPMGCN-MRXNPFEDSA-N	528.587	3.292	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NCc2ccccc2)cc1	100431994	FRVWDRUMYVOJSZ-MQLLRXRXSA-N	571.699	3.473	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)ccc2N2CCCCC2)cc1	108886607	BYDHALZDBGGBBG-CPAHJZNRSA-N	564.664	3.232	0	40	KGAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1	222894597	MPEJIZXBSAUSME-QFIPXVFZSA-N	523.655	3.405	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223062378	VHMYUCUJUZSHBK-QZTJIDSGSA-N	527.062	3.424	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224128232	PFOKJWVORFGDFM-QHCPKHFHSA-N	531.675	3.336	0	40	KGAB	
CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccc(Cl)c(C(F)(F)F)c1	224715520	CVWXRCYHYVOMKM-UHFFFAOYSA-N	519.973	3.273	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224789991	FJQGLNPBWJSWEZ-KRWDZBQOSA-N	526.055	3.067	0	40	KGAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1	226014971	KCUGBYXOBZQDJO-UHFFFAOYSA-N	515.657	3.350	0	40	KGAB	
CC[C@@H]1OC(=O)[C@H](C)[C@H](C[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](C[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)CN(C)[C@H](C)[C@@H](O)[C@@]1(C)O	252492920	MXPKQMSTINHJFY-IIUZPOMRSA-N	745.052	3.228	0	40	KGAB	
Cc1ccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260764506	UINGGFLQCZBUEB-GOSISDBHSA-N	524.481	3.465	0	40	KGAB	
CC[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	260930969	LQBGKYMWOPQAKQ-AUUYWEPGSA-N	503.042	3.174	0	40	KGAB	
Cc1c(Br)ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)c1C	408651326	DEHTVRAYXFSVNE-OAHLLOKOSA-N	522.783	3.395	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCSCc1c(F)cccc1Cl	408703878	UXVAZXPYCYVSAF-UHFFFAOYSA-N	503.017	3.172	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(I)c(O)c(I)c3)C2=O)o1	409402157	VRSWLLWVRVSURO-SDQBBNPISA-N	594.099	3.074	0	40	KGAB	
Cc1ncc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](CC(C)C)NC(=O)C2)cn1	643556896	RSCJQJATJTYLJZ-HXUWFJFHSA-N	502.015	3.014	0	40	KGAB	
CC(C)c1noc(CCC(=O)N2CC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)n1	2037879587	GBHAQXOYJLSMMO-UODIDJSMSA-N	577.726	3.333	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	706696	SZHZTEUGEGBSJR-VMOHIOPYSA-N	589.464	3.292	0	40	KGAB	
CCN(C(=O)CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)[C@@H]1CCS(=O)(=O)C1	3365303	KZVULCJEXFSJJZ-PUMYGXPMSA-N	539.582	3.394	0	40	KGAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(OC)cc3[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1	6136602	QYKQGHCRKCVKRR-NDEPHWFRSA-N	537.624	3.492	0	40	KGAB	
COc1ccc(N(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccncc2)cc1	6136607	BGNJQWUZQBRDFB-AHWVRZQESA-N	562.030	3.467	0	40	KGAB	
Cc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)c2snc(C(N)=O)c2N)cc1	12476949	XEBCGHMDIRFXRL-OAQYLSRUSA-N	523.615	3.160	0	40	KGAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)C1=O	12567589	BVIMXYDGXMCWET-SANMLTNESA-N	515.551	3.256	0	40	KGAB	
COc1cc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)c(OC)cc1Cl	22250378	LJFQJIQYSSTUIX-UHFFFAOYSA-N	505.376	3.049	0	40	KGAB	
CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)CC1	32125263	KDBHDUDUDIXKNW-UHFFFAOYSA-N	524.668	3.474	0	40	KGAB	
O=C(c1ccc(CS(=O)(=O)N2CCOCC2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	38756259	NCPNCUZEZIGZDY-UHFFFAOYSA-N	519.667	3.396	0	40	KGAB	
CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C[C@H]3CCCO3)cc2c1	57607087	MZTZDAUCMNCIEF-JOCHJYFZSA-N	502.575	3.187	0	40	KGAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2c1CCN(C(=O)OCC)C2	97963553	HAIKFTPCOBMHGO-IRXDYDNUSA-N	579.697	3.490	0	40	KGAB	
C[C@H](N[C@@H](CCc1ccccc1)C(=O)OCc1ccccc1)C(=O)N1C(=O)N(C)C[C@@H]1C(=O)OC(C)(C)C	100199529	JSROFURYAHZGNA-NKKJXINNSA-N	523.630	3.314	0	40	KGAB	in-vitro
COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C)o3)n2)cc1	100277620	UGPUIXXCZNNSEC-SETSBSEESA-N	618.691	3.375	0	40	KGAB	
O=C(NCCSCc1cccc(Cl)c1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	100357047	GQYMCEXQJQUQHM-VWLOTQADSA-N	594.180	3.453	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	222468721	HHDOOBWJULHFOT-HXUWFJFHSA-N	555.628	3.264	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	222776731	VWPZGUUBGIOYJX-HXUWFJFHSA-N	552.093	3.073	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCc2ccncc2)cc1	222872157	ZPCMRZMOMWJZBV-HXUWFJFHSA-N	526.634	3.185	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223602308	GSEFXZZXPORVQZ-OAQYLSRUSA-N	507.628	3.322	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)cc1OC	223615877	JVOHIGYYNFYWHW-UHFFFAOYSA-N	543.617	3.216	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224023853	DUTQVQHDHNBLDE-FQEVSTJZSA-N	501.649	3.246	0	40	KGAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224662778	YWHBDKVRIZMHKC-SFHVURJKSA-N	521.611	3.043	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225146156	KYDZXQLXWXIGFS-QZTJIDSGSA-N	540.082	3.455	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225518570	GHOUYRCJORQXQS-DEOSSOPVSA-N	514.047	3.347	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)c1ccccc1	226049663	UCNUJVBMJOHRLE-UHFFFAOYSA-N	531.656	3.396	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl	260911569	FTYAAZACHFEFSS-QGZVFWFLSA-N	510.056	3.447	0	40	KGAB	
CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C/[C@@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O	332043543	ZVTDLPBHTSMEJZ-UQJRRDQFSA-N	731.844	3.144	0	40	KGAB	
O=C(O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1I	408551175	LYCQSMZYRRBECH-NTUHNPAUSA-N	595.209	3.176	0	40	KGAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(Cl)c1	408677279	BDWJOECRFGMVAH-UHFFFAOYSA-N	500.042	3.309	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408769980	RIUBKHDKPOZSAG-BFHGZXLWSA-N	533.400	3.171	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(OC)cc1	409140600	KDNZUZRWPFVURS-HOGKFDNTSA-N	582.476	3.306	0	40	KGAB	
Cc1cc(Cl)ccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	666132	IRBRPLLQTAAMGK-HSZRJFAPSA-N	534.059	3.351	0	40	KGAB	
COc1ccc(CCN(Cc2ccccc2F)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1OC	1325452	HTPDDHIGRLFABE-UHFFFAOYSA-N	527.578	3.261	0	40	KGAB	
O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)NC(=O)NCc1ccccc1	2645003	NMYDILXMUJUCKV-NTCAYCPXSA-N	519.579	3.020	0	40	KGAB	
Cn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Oc3ccccc3)cc2)c(=O)n(C)c1=O	3362392	SXGBNWXDHXBLHC-UHFFFAOYSA-N	541.589	3.133	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@H](C(=O)NC3CCCC3)c3ccncc3)n2)cc1	6157213	NBJWNNLTQBLHGI-VWLOTQADSA-N	503.607	3.315	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1	7058882	JWYRJXITUPGXOH-NRFANRHFSA-N	511.579	3.419	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	8445322	XPPIPUBTYDZEFN-YXFINDDBSA-N	618.506	3.008	0	40	KGAB	
O=C(/C=C\c1ccc2c(c1)OCO2)Nc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)s1	9391038	ZHGSQQFKMIHQLW-CLFYSBASSA-N	509.613	3.360	0	40	KGAB	
CC(C)OCCCNc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2CCCOC(C)C)cc1	13787475	RAGJVGSJEJQWGV-UHFFFAOYSA-N	510.639	3.396	0	40	KGAB	
CC[C@@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3ccccc3OC)C(=O)N12	20642875	ZLWIBXBVCCFCBO-DYESRHJHSA-N	521.643	3.398	0	40	KGAB	
CN(C)S(=O)(=O)N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1	23510855	ZKXVLTNSGIGAJN-UHFFFAOYSA-N	510.635	3.372	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C/c3ccccc3O)c2=O)=N1	58840487	BWSJFPODYODWGC-XPCGLTFESA-N	508.596	3.301	0	40	KGAB	
CCOC(=O)c1ccc(NC(=S)NCCN2CCN(C(=S)Nc3ccc(C(=O)OCC)cc3)CC2)cc1	97981339	HFBMWLKFVQFDSN-UHFFFAOYSA-N	543.715	3.341	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1	100335314	NHCRUKZERZOCIV-BTYSJIOQSA-N	557.607	3.234	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NCc4cccs4)[C@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)cc1	100431967	DWOZBYMMSJGABZ-PMQJGFHXSA-N	537.682	3.071	0	40	KGAB	
CCc1ccc(N2C(=O)NC(=O)[C@@](Cc3ccccc3OC)(CN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1	100743330	UTMAWSLIGXXVHB-IZVNREOLSA-N	554.647	3.351	0	40	KGAB	biogenic
CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccco3)c(=O)c3ccccc32)cc1	101331489	XIBUHFZLTJLRTC-UHFFFAOYSA-N	546.580	3.058	0	40	KGAB	
O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1cccc(Cl)c1	102245863	GUGNXZBBFOJXNL-HHHXNRCGSA-N	560.098	3.403	0	40	KGAB	
COc1ccc(/C=C2/N=C(SCC(=O)N[C@H]3CCS(=O)(=O)C3)N(c3ccc(OC(F)F)cc3)C2=O)cc1	103129445	VFEWDVZQWLBOKK-DORSJAEJSA-N	551.593	3.077	0	40	KGAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	216008846	ITYKTIMNNCZMLB-UHFFFAOYSA-N	599.622	3.022	0	40	KGAB	
O=C(NCc1cccnc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223007529	WWIWMYGZYWKBSZ-YTTGMZPUSA-N	628.751	3.438	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223343961	ZAUZDMIHJXYXKD-FQEVSTJZSA-N	516.447	3.321	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)s1	223922472	ZSIKWPMODZWCHC-MRXNPFEDSA-N	541.032	3.052	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	224108081	AARYAXCGCBYPRQ-FQEVSTJZSA-N	510.454	3.159	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	224141661	YYIMEUIOZUSFON-DEOSSOPVSA-N	543.686	3.480	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	224588969	NVEINNZZLQVTIL-DEOSSOPVSA-N	519.664	3.194	0	40	KGAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	224608891	HETPLZDVFBEDFC-FQEVSTJZSA-N	510.056	3.101	0	40	KGAB	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2[C@@H]3[C@@H]3C=C[C@H]2[C@@H]2C(=O)N(c4cccc(C(C)=O)c4)C(=O)[C@H]32)c1	252444315	BPVWDCQDVOVSHF-SQLUACQTSA-N	508.530	3.065	0	40	KGAB	
CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@@]23C=C[C@@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@H]3C5	253505405	VEAPZCOXUZHTML-VARYJKKDSA-N	524.658	3.010	0	40	KGAB	biogenic,in-vitro
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1	261012114	UMQCLVTZNGPDEW-HXUWFJFHSA-N	503.665	3.492	0	40	KGAB	
Cc1cc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)ccc1Br	408572958	AUHCFKIRWMHGFL-UTKZUKDTSA-N	530.419	3.423	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1	408847314	TVOBUZYVKWJPDS-GJFKPFFXSA-N	520.607	3.357	0	40	KGAB	
CCOC(=O)Cn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c2ccccc21	409037326	MZZIJAHPVQFYMA-WPUHHHFCSA-N	529.618	3.316	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409106779	PBODBIUCIKWHJV-ZMIGGIFCSA-N	645.576	3.313	0	40	KGAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)O)c(Br)c2)C1=O	409250912	OTFHCDPAQAQZLB-LICLKQGHSA-N	502.321	3.006	0	40	KGAB	
Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CN1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1	643555139	UVKCAXIMKBLQHC-HKBQPEDESA-N	545.684	3.479	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)Cc2ccc3c(c2)OCO3)cc1	923008	ZOZXPRMRIRSCCC-UHFFFAOYSA-N	520.604	3.238	0	40	KGAB	
CCOc1ccc(C[C@]2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1	2139452	WUCQSDAIZQCWAB-MODXFSQWSA-N	570.646	3.187	0	40	KGAB	biogenic
CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)Nc3ccc(C(=O)N(CC)CC)cc3)nc(C(C)C)nc21	3442892	FYEKDFNSZKTNRL-UHFFFAOYSA-N	526.663	3.236	0	40	KGAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(F)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4425939	KSGPMKWMLQWNHQ-YOTWPPPCSA-N	586.521	3.061	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1	6973719	MJNSUZLYKHJPSP-OAQYLSRUSA-N	511.579	3.419	0	40	KGAB	
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]1O	8214743	VPUNMTHWNSJUOG-PMIWAAEKSA-N	534.690	3.110	0	40	KGAB	biogenic,in-vitro
CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Br)cc2)CC1	8452775	VMQVISWOXWJBMP-UHFFFAOYSA-N	538.464	3.249	0	40	KGAB	
Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)N4CCN(c5ccccn5)CC4)nnc23)cc1	9831407	VTBCTNCZCGWZSH-UHFFFAOYSA-N	507.598	3.077	0	40	KGAB	
COc1ccc(C)c2sc(N3CCN(C(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)CC3)nc12	10186879	CXEZAHAKAZCQEY-UHFFFAOYSA-N	520.702	3.424	0	40	KGAB	
CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)CC	12529611	NSJLQSYFJMBEEX-JOCHJYFZSA-N	510.616	3.262	0	40	KGAB	
COc1cccc([C@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1OC	13029903	RTDUAOQDKPTCEF-FQRUVTKNSA-N	521.618	3.256	0	40	KGAB	
COCCn1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	19973060	QAZOXMVEWYYSKP-HSZRJFAPSA-N	527.551	3.400	0	40	KGAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1	59652374	DCEHINCHQVEJLF-UHFFFAOYSA-N	521.576	3.424	0	40	KGAB	
O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1	59780895	OOMZNTVALBMHRC-MHZLTWQESA-N	545.615	3.096	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	59853188	VIUPBNJCYDFWES-UHFFFAOYSA-N	594.513	3.220	0	40	KGAB	
O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(C(F)(F)F)cc1	67870818	FVPAVIWPFOMMFD-RDYNEMLHSA-N	514.592	3.427	0	40	KGAB	biogenic,in-vitro
O=C(CCCCCCCCC(=O)OCCCn1cc(C(=O)NC(=O)OCc2ccccc2)c(=O)[nH]c1=O)OCCCn1cc(C(=O)NC(=O)OCc2ccccc2)c(=O)[nH]c1=O	150435401	RRINSNBRMSZKCE-UHFFFAOYSA-N	860.874	3.207	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	222557792	QOTNMGLXNLMPNJ-RUZDIDTESA-N	511.619	3.286	0	40	KGAB	
Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21	222760337	LSMBQPXBQCMNFD-HHHXNRCGSA-N	551.665	3.419	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	223189811	HEEFFWLGHDPYAZ-QFIPXVFZSA-N	510.056	3.448	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O	223409719	SAZKUXDNVFICQB-QFIPXVFZSA-N	510.056	3.448	0	40	KGAB	
CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223725408	HEOXSBQYBSRYIN-JOCHJYFZSA-N	503.665	3.493	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	224004375	NGAPJWMLJBKOQW-QGZVFWFLSA-N	511.591	3.073	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224031242	IDZBYQIGXRPWPL-FQEVSTJZSA-N	585.654	3.354	0	40	KGAB	
COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C(=O)N1CCC(C)CC1	224387231	WITCKKRETVSXEW-UHFFFAOYSA-N	579.741	3.099	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224643961	QQMJMWBAKACQDL-HSZRJFAPSA-N	533.691	3.358	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224663716	UAIRLUBZGQIZPI-NRFANRHFSA-N	500.665	3.166	0	40	KGAB	
COc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	224720710	DUCMCBUYAGNXDW-KRWDZBQOSA-N	540.480	3.166	0	40	KGAB	
C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224835886	FKZSUYKTKJBDGX-FQEVSTJZSA-N	518.655	3.305	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224933831	DMSGNZBFJJXLGR-DEOSSOPVSA-N	503.665	3.204	0	40	KGAB	
COc1cc([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)ccc1O	245234416	AZTMICGQYOXXIX-FINSQMHBSA-N	544.651	3.269	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)c1	260740254	MPJLRNXXJPMITD-FIPFOOKPSA-N	593.702	3.258	0	40	KGAB	
CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NCCCOC)c4ccccc34)N(CC(=O)OC)C2=S)cc1	409144117	DOFWETAPBCSBBH-XYGWBWBKSA-N	564.664	3.340	0	40	KGAB	
Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CN(C(=O)CCOc3cccc(F)c3)CCO2)ccc1Cl	585287424	WLQNJPTXVOBVTP-MHZLTWQESA-N	535.012	3.482	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	6226272	YUDZXVUFZMRTQX-PZDOZLBDSA-N	514.987	3.175	0	40	KGAB	
CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(O)cc2)cc1	6600972	OBFQFEQYLMJWSD-FQEVSTJZSA-N	511.604	3.231	0	40	KGAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(OC)cc2)cc1	6973556	IABCSFAHGXFZCV-HSZRJFAPSA-N	537.642	3.284	0	40	KGAB	
COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNS(=O)(=O)c3ccc(NC(C)=O)cc3)n(C)n2)cc1OC	8635513	NMIUSBXJFBNDTE-KWOQKUFVSA-N	553.685	3.219	0	40	KGAB	biogenic,in-vitro
COc1cccc(COC[C@H](O)CN2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1	12532005	JZKWEHAXNRQDGV-GOSISDBHSA-N	522.973	3.251	0	40	KGAB	
CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1	13108857	CBZXGYLWHWWHKS-WZONZLPQSA-N	503.621	3.296	0	40	KGAB	
Cc1cc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)Cc3nnnn3Cc3ccc(F)cc3)cc2c1	20109441	ZHEQVFWJDDDZCS-UHFFFAOYSA-N	519.625	3.043	0	40	KGAB	
O=C(OCc1ccccc1)N1CCN(C(=O)O[C@@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1	22050413	CBGJKTZVYOTBQN-JOCHJYFZSA-N	508.922	3.275	0	40	KGAB	in-vitro
Cn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O	57010849	ALXLHZPGFNDITL-UHFFFAOYSA-N	513.429	3.111	0	40	KGAB	
CC(=O)CCC(=O)O[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O[C@H]1O[P@@](=O)(O)Oc1ccc(Cl)cc1	59677339	PHTBRBKUWXIXHH-QZMQVMSPSA-N	611.932	3.090	0	40	KGAB	biogenic,in-vitro
COc1ccc([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	70704573	GHHJKYMMPLYQAF-BJDNDDINSA-N	568.586	3.223	0	40	KGAB	biogenic
COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1SCC(=O)N1CCCc2ccccc21	97985106	AIIWOAOFJYYMGY-UHFFFAOYSA-N	662.794	3.298	0	40	KGAB	
COc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC	100335072	VQOPNZGKEUPNKK-SMSORMJASA-N	617.659	3.251	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(C(C)=O)c4)[C@H](C(=O)NC(C)(C)C)[C@]34C=C[C@@]2(C)O4)cc1	100432124	YMCJCXKAVNPDDZ-CWIGUDLDSA-N	545.636	3.174	0	40	KGAB	
O=C(NCCN1CCN(Cc2ccc(Br)cc2)CC1)C(=O)Nc1ccc(Br)cc1	100508657	RAFAVGUJFUBEOM-UHFFFAOYSA-N	524.257	3.084	0	40	KGAB	
Cc1cccc2c1NC(=O)[C@@]21N[C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	101407748	WSXZPVHUALPJIT-ZFXCNGLTSA-N	534.572	3.415	0	40	KGAB	
O=S(=O)(c1ccc(OC[C@@H](O)CN2CCCC2)c(Cl)c1)c1ccc(OC[C@H](O)CN2CCCC2)c(Cl)c1	102629579	OBMPSPOYMXVKIW-BGYRXZFFSA-N	573.539	3.497	0	40	KGAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)sc(C(=O)N(C)C)c1C	103098169	AHQRMZJROFIAEI-UHFFFAOYSA-N	579.697	3.214	0	40	KGAB	
CCN1CCN(C(=O)[C@@H](NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C23CC4CC(CC(C4)C2)C3)CC1	104725297	GPIWLYAWYDIGQP-BSPLKQFDSA-N	544.762	3.196	0	40	KGAB	
C[C@H]1O[C@@H](O[C@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@H](c6ccc(=O)oc6)CC[C@@]45O)[C@@]3(C)CC2)[C@@H](O)[C@@H](O)[C@H]1O	118917543	MYEJFUXQJGHEQK-XKMYSBGQSA-N	530.658	3.014	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCc4cc(Br)ccc43)C2)c1	222567354	UVOHQAWPTYJVPF-MRXNPFEDSA-N	509.422	3.456	0	40	KGAB	
Cc1ccc(CNC(=O)[C@H](C)N(Cc2ccccc2)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	222701113	ZJCWVAXALUJRFI-DEOSSOPVSA-N	565.692	3.128	0	40	KGAB	
COc1ccc(C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)NC(C)C	222900416	YWZOUXNHDMUZOK-XMMPIXPASA-N	523.611	3.106	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223108893	FQMFYABTSSXBGF-RUZDIDTESA-N	511.619	3.368	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223363413	MKSXFUYTMOBHLS-IBGZPJMESA-N	533.453	3.299	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223510880	BOCXRADGHBQDMN-NRFANRHFSA-N	561.701	3.346	0	40	KGAB	
CCOc1ccc(-c2noc(CNS(=O)(=O)c3ccc(OC)c(I)c3)n2)cc1	223588741	IAMMGRDCAGFUNV-UHFFFAOYSA-N	515.329	3.227	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1	224303826	APOLETXEJTZFCW-UHFFFAOYSA-N	570.133	3.498	0	40	KGAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	224570499	XTXBLLLFEZYSOF-UHFFFAOYSA-N	550.519	3.140	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2ccc(C)cc2)cc1	224717184	DTNANKHVFMXCBZ-UHFFFAOYSA-N	523.655	3.348	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1	224963540	FXAOADIDIDTSFE-FQEVSTJZSA-N	561.701	3.345	0	40	KGAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225440581	ZPEVXAUNYZURJF-DEOSSOPVSA-N	501.649	3.031	0	40	KGAB	
CO[C@@H]1OC[C@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	253487947	UJCYJPBHCOSNDQ-GOJKBLNLSA-N	692.670	3.271	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	260982084	OHGMAOJLQBNPLX-JPYJTQIMSA-N	507.628	3.322	0	40	KGAB	
Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)N1CCN(Cc2ccccc2)CC1	408591996	MYCHMXZSFQKKEE-UHFFFAOYSA-N	505.640	3.470	0	40	KGAB	
COC(=O)c1cc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc(C(=O)OC)c1	408621752	NYSKIAJWOAPZLD-UHFFFAOYSA-N	554.621	3.449	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	408858037	IJUQSUQNPBAZOG-SRKIZSPNSA-N	576.469	3.237	0	40	KGAB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OC(C)=O	409037246	SVUJOGZLGHPVAM-NLZIUFDSSA-N	506.580	3.122	0	40	KGAB	
CCOC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2cccc(OC)c2)[C@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409383641	YTVFBPJXYFSKNP-ZEQRLZLVSA-N	565.531	3.355	0	40	KGAB	
COc1ccccc1CC(=O)N1CCCC[C@@H]2CN(c3ncc(C(=O)O)c(CCc4ccc(OCCN)cc4)n3)C[C@@H]21	585266099	ISWPJMKXLWOOFS-YWEHKCAJSA-N	573.694	3.366	0	40	KGAB	
Cn1c(=O)n(CCOc2ccc(CN3CC[C@H](O)[C@@](O)(COc4ccc(Cl)cc4)C3)cc2)c2ccccc21	585282250	ZZSRJPGMBMXOKI-YTMVLYRLSA-N	538.044	3.449	0	40	KGAB	
COc1cc([C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2oc(C)cc(=O)c2O)ccc1O	604406209	ZFYQFOFZYGNTPC-ONTLXTELSA-N	605.688	3.229	0	40	KGAB	biogenic
COc1ccc(Cl)cc1S(=O)(=O)N1CCCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1	709579	VKXVFNRURSIKQD-UHFFFAOYSA-N	509.433	3.096	0	40	KGAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(I)c3)cc2)nn1	710361	SCYCWYNFRPPNAA-UHFFFAOYSA-N	510.313	3.143	0	40	KGAB	
CC[C@H](C)[C@H](C(=O)N1CCOCCN(C(=O)[C@@H]([C@@H](C)CC)N2C(=O)c3ccccc3C2=O)CCOCC1)N1C(=O)c2ccccc2C1=O	4018394	TZHWBSASTNQSIK-BAAZAXTHSA-N	660.768	3.112	0	40	KGAB	
CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OCC)cc2)cc1	6601427	KITHQCFEJKENLK-URXFXBBRSA-N	567.668	3.305	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCOC)ccc1C	16035694	XXSNBFMNJJPGCC-UHFFFAOYSA-N	518.661	3.113	0	40	KGAB	
COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21	19552048	JUQPCGQBMNDJTC-DELVEFKNSA-N	504.514	3.362	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)S(C)(=O)=O	20060879	NOMDXLADWHEHBY-UHFFFAOYSA-N	503.602	3.209	0	40	KGAB	
CC[C@@H](c1nnnn1CCc1ccccc1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O	22928481	POLWOFSDJIJGCH-MHZLTWQESA-N	515.662	3.351	0	40	KGAB	
Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)S(C)(=O)=O	30866852	HZAOLGZAGCIXEG-UHFFFAOYSA-N	509.009	3.249	0	40	KGAB	
CC[C@@H](c1nnnn1CCOC)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O	57641236	LPMMBLOQZCCEGC-QFIPXVFZSA-N	506.563	3.052	0	40	KGAB	
COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(OCC(N)=O)c(OC)c2)cc1	96114972	NZQHCASYTDQQPK-OZXSUGGESA-N	516.506	3.206	0	40	KGAB	biogenic
COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3oc4ccccc4c32)cc1OC	97999317	HQLUZMLWFGWAHE-UHFFFAOYSA-N	529.505	3.342	0	40	KGAB	
Cc1ccccc1N(C(=O)Cn1nnc(-c2cccs2)n1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(O)cc1	100329930	ZNCNHRXONTXOON-SQJMNOBHSA-N	532.626	3.485	0	40	KGAB	
COC(=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	100708579	UOMIWYOFPVNLLJ-UAPYWLNTSA-N	532.662	3.407	0	40	KGAB	
CCOC(=O)c1sc(NC(=O)CSC2=N/C(=C/c3cnn(C)c3)C(=O)N2CCCOC)c(C(=O)OCC)c1C	101610539	ZRQMNCRFLUQHCN-GZTJUZNOSA-N	577.685	3.091	0	40	KGAB	
COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1[C@H](C(C)=O)[C@H]6[C@H](C)O)c23)c54	137646351	XOLHPTZQLUNXFP-OZUAJXCXSA-N	546.528	3.492	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222702094	NMZPHIPZJRJICV-OAHLLOKOSA-N	516.447	3.240	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223045917	YVJHGJPEFGUWJW-ZWKOTPCHSA-N	510.056	3.447	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223078811	HLPKCZIHYOTLHU-FQEVSTJZSA-N	506.644	3.081	0	40	KGAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	223465972	GFLDCDNIAVITMG-RUZDIDTESA-N	553.681	3.495	0	40	KGAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	223491424	ZXESZYTXOPQENM-SFHVURJKSA-N	601.507	3.399	0	40	KGAB	
COc1ccc(CN(C(=O)Cc2ccccc2)[C@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1	223561787	JZJPWBSZGGMORF-LJAQVGFWSA-N	501.627	3.456	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O	223677765	XFTKLSVBTMXZGH-NRFANRHFSA-N	503.665	3.493	0	40	KGAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223794801	GYJQFEYHNDWFJA-GOSISDBHSA-N	510.056	3.448	0	40	KGAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCCO2	225548069	WZNPVUQEFUIGBX-SFHVURJKSA-N	538.066	3.209	0	40	KGAB	
CC(C)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](c3ccccc3O)c3sc(=O)[nH]c3S[C@@H]12	245228925	JCKKXGZNNQHJKE-XTBHVOJFSA-N	514.625	3.115	0	40	KGAB	
O=C(Nc1ccccc1F)[C@H]1[C@@H]2C(=O)N(Cc3cccs3)[C@H](C(=O)NCc3ccccc3)[C@@]23C=C[C@H]1O3	245230106	LQXVQUQYORGGFS-ZTCQUFLUSA-N	517.582	3.493	0	40	KGAB	
CC(C)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(O)cc1	248291040	SUIFMNJKJSAKKB-FJOUVMPTSA-N	514.625	3.115	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1C	260740089	LGRHRZJRUQLDDQ-AREMUKBSSA-N	537.638	3.125	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC	408703803	HJHUOQOWYCJVDF-LJQANCHMSA-N	583.663	3.241	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408836528	SEEUQRGBOJOZRY-JYXZFHPPSA-N	580.659	3.146	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(OC)c(OCC(=O)O)cc4Br)c(=O)n32)cc1OCC	408944430	MKUXOQOJLCSSEM-GBLIIGSVSA-N	647.500	3.050	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409036605	RYGGLEOMSIBKDL-AOLPSBPOSA-N	571.051	3.402	0	40	KGAB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)O)cc4)c(=O)n32)cc1	409079482	BLDOPWPJESKTPS-HTCWZNLXSA-N	555.612	3.346	0	40	KGAB	
COCCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)O)c(I)c2)C1=O	409136415	UNEVSGVZGPZXDD-IZZDOVSWSA-N	589.145	3.042	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	409149815	RPDLIWLIKHKESG-NPJIAGGLSA-N	561.660	3.331	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(OC)c3OCC(=O)OC(C)C)C2=O)o1	409399670	LPIBAWVAKWROHX-LZYBPNLTSA-N	506.895	3.152	0	40	KGAB	
COc1cc(CN2CCC3(CC2)C[C@H](N(C)C(=O)OC(C)(C)C)[C@@](C)(O)CO3)ccc1OCCN1CCOCC1	585272145	JGLMAUCLZKYBEV-WNJJXGMVSA-N	563.736	3.148	0	40	KGAB	
Cc1onc(C(=O)N2CCN(C(C)C)CCCN(S(C)(=O)=O)c3cc(Cl)ccc3C2)c1CN(C)C	643560621	XBLSLQMLYCVQLY-UHFFFAOYSA-N	526.103	3.221	0	40	KGAB	
Cc1nc(CCC(=O)NCCN2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)cc([C@@H]2CCCN(S(C)(=O)=O)C2)n1	643561360	HDWCWQKTCHENHG-GDLZYMKVSA-N	668.905	3.367	0	40	KGAB	
Cc1ccc(C(C)C)c(OCCNC(=O)[C@@H]2CC(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3COc3ccccc3C(=O)N2)c1	643578489	WVQYXUFQWPYDCX-HXZNTOGKSA-N	592.737	3.326	0	40	KGAB	
CN(Cc1ccccc1)Cc1cn([C@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]23)nn1	5399735	SRRSJCPYONBBHO-MYDTUXCISA-N	516.524	3.458	0	40	KGAB	biogenic,in-vitro
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	5956978	XAFZYZVDMDRGIM-RPBOFIJWSA-N	518.566	3.173	0	40	KGAB	
CC(C)(C)NC(=O)[C@@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074681	OMGIJHYVBFRMHB-WIYYLYMNSA-N	500.600	3.204	0	40	KGAB	
COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1OC	6074899	JMUIQFIZEWTCRP-BWKNWUBXSA-N	554.623	3.160	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(OC)c(OC)c2)cc1	6134130	FCMKHAZJYLCHSS-HSZRJFAPSA-N	555.657	3.400	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc3ncccc3c2)c1N	6446469	CQGZQBOZGUKTKY-AUSIDOKSSA-N	530.610	3.056	0	40	KGAB	
NS(=O)(=O)c1ccc(CCNc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)cc1	9089678	NFIWIJLUPSHKGO-UHFFFAOYSA-N	518.020	3.386	0	40	KGAB	
Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)cc1	9694820	QBDJCHUQMAICEG-UHFFFAOYSA-N	502.618	3.291	0	40	KGAB	
CCOc1ccc(CCNC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1OCC	12825379	QKFKIXJTHXFHHY-UHFFFAOYSA-N	518.632	3.174	0	40	KGAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)c1	19856490	FGWSVGSXTDJHJN-UHFFFAOYSA-N	512.540	3.102	0	40	KGAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	59838495	HWGHNKFDPKOMJI-FQEVSTJZSA-N	540.107	3.232	0	40	KGAB	
COc1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC	59930785	YQMKJJIQDSSLFN-UHFFFAOYSA-N	554.046	3.223	0	40	KGAB	
CN1C(=O)N(C)[C@@]2(c3ccccc3)Nn3c(s/c(=C/c4ccccc4Br)c3=O)=N[C@]12c1ccccc1	98045770	UJXGQTSCGXDWSB-UBNMZGFOSA-N	560.477	3.381	0	40	KGAB	
O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)Nc1cccc(Br)c1	101354073	POMCIMRWSFDGPO-UHFFFAOYSA-N	539.386	3.369	0	40	KGAB	
CC(=O)OC[C@@H]1O[C@@H](OC(=O)Cc2ccccc2)[C@@H](NC(=O)c2ccc(OCc3ccccc3)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	101573542	IGGWFPXBYOKOBE-QOSQJVAUSA-N	633.650	3.301	0	40	KGAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)C1=O	103097495	HSZKPXSXASOUEU-DEOSSOPVSA-N	527.459	3.499	0	40	KGAB	
CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCN(C(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)CC)CCOCCOCC1	163999008	VCZNKHZKSKYVPC-IMJQVECRSA-N	797.050	3.127	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1	216398987	TVCVGFKUPFMNQZ-XMMPIXPASA-N	565.633	3.014	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	222443343	GSLKUWOVEXDDKT-QHCPKHFHSA-N	531.675	3.254	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223062439	VHMYUCUJUZSHBK-ZWKOTPCHSA-N	527.062	3.424	0	40	KGAB	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)c1ccc(S(C)(=O)=O)cc1	223866150	LMISSHVNGGDOLW-OAHLLOKOSA-N	517.044	3.302	0	40	KGAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224957652	OPXNXJAEEDILSY-JOCHJYFZSA-N	503.665	3.083	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	225373800	WSSWIWDLABRHBQ-HSZRJFAPSA-N	503.665	3.412	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225541970	WCROBHDGCFICJO-AREMUKBSSA-N	507.656	3.310	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225591834	BIUVLAZGTKQJCL-RUZDIDTESA-N	533.650	3.306	0	40	KGAB	
CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225662708	XIAQRXYZFOBMQN-LAUBAEHRSA-N	503.596	3.082	0	40	KGAB	
CS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)c2ccccc2C[C@H]2COCCN(C(=O)OCc3ccccc3)C2)cc1	257264709	LVTBUFDJZXEHGE-JOCHJYFZSA-N	586.688	3.037	0	40	KGAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1ccc2c(c1)OCO2	408546126	QWYOHGPSMHJCHS-UHFFFAOYSA-N	538.003	3.274	0	40	KGAB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1	408839575	AQYPKBZPAUTSQE-OBVMJLIASA-N	531.615	3.399	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	408978697	AOLQYJCCLMTFEK-HONNWAMPSA-N	570.623	3.408	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409023078	CRIRJRDTANIDDB-IOKRJLGCSA-N	512.971	3.189	0	40	KGAB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)C2=O)cc1	409194898	FFASAJQTGCOPQT-HAHDFKILSA-N	555.609	3.007	0	40	KGAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OCC(=O)O)c(Br)c3)C2=O)o1	409401891	UJOLUYSRLNJSQH-MLPAPPSSSA-N	558.135	3.148	0	40	KGAB	
COc1cc(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)c(C)c3)C2)ccc1OCCn1ccnc1C	585281210	GRAKDJDFNHYICU-PMERELPUSA-N	536.673	3.370	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccccc1OC	1217088	UJUQLCUDMBAJMT-JVCXIRSZSA-N	503.374	3.162	0	40	KGAB	
Cc1nc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c2c3c(sc2n1)C[C@H](C)CC3	2643416	UEENREJRWOFYOA-OAHLLOKOSA-N	500.646	3.407	0	40	KGAB	
Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)C(=O)OCC(=O)Nc2ccc(C)cc2)C3=O)cc1	6166142	FMXYQIJJYGGWPU-IBGZPJMESA-N	557.559	3.265	0	40	KGAB	
COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccc(O)cc4)CC3)c(=O)[nH]c2c1	6176888	USBXHQPOMBTLAV-HHHXNRCGSA-N	541.587	3.328	0	40	KGAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1	6973690	LLGXRSVOJUVGJK-QHCPKHFHSA-N	531.594	3.243	0	40	KGAB	
C[C@H](CNC(=O)COc1ccc(Br)cc1)NC(=O)COc1ccc(Br)cc1	9553690	FFKBUJGQELOXQS-CYBMUJFWSA-N	500.187	3.290	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccccc1Cc1ccccc1	12562911	COBNKSQPTWBTMW-UHFFFAOYSA-N	508.596	3.402	0	40	KGAB	
O=C(Cn1c(=O)n(CCC(=O)N2CCc3ccccc3C2)c(=O)c2ccccc21)Nc1cccc(Cl)c1	20153050	MFATVUIZRAKLKJ-UHFFFAOYSA-N	516.985	3.430	0	40	KGAB	
Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(NCCN3CCOCC3)s2)cc1	20869247	YDWGYJZJNRZORW-UHFFFAOYSA-N	521.686	3.170	0	40	KGAB	
COc1ccc(C)cc1N(CC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1ccccc1	22309781	BXMUIBPQKLZRSD-LJQANCHMSA-N	516.641	3.480	0	40	KGAB	
COc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)c3nnnn3c2c1	22930105	PHGGDQBHKRSJIF-AREMUKBSSA-N	524.633	3.295	0	40	KGAB	
CN1CCN(CCCNC(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)CC1	22934698	DHGIOAPGBGUSCJ-UHFFFAOYSA-N	513.491	3.327	0	40	KGAB	
Cc1nccn1-c1ccc(CNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1	44885148	SNKZBZDUXOSOME-UHFFFAOYSA-N	518.595	3.464	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1	59853066	WRVOIYBFHLWUKW-UHFFFAOYSA-N	532.619	3.202	0	40	KGAB	
O=C(C[S@](=O)CC(=O)N(CC(=O)NC1CCCCC1)Cc1ccccc1Cl)Nc1ccc2c(c1)OCO2	100294414	BGYQNIVMTPOSDJ-DIPNUNPCSA-N	548.061	3.234	0	40	KGAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1	215916923	BUTIYDDCDYZYET-UHFFFAOYSA-N	539.676	3.208	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222471441	PZAHTQOQRCZUIE-NRFANRHFSA-N	537.638	3.125	0	40	KGAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222573936	IKONRCZPMBIHSL-RUZDIDTESA-N	569.655	3.487	0	40	KGAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	222940142	PNLSHYCSGYLEBI-RUZDIDTESA-N	509.628	3.444	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224263590	LHJRLOAAYYAPIL-IBGZPJMESA-N	509.072	3.142	0	40	KGAB	
Cc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1	224281504	OGPHJBYAMBREDE-UHFFFAOYSA-N	557.694	3.170	0	40	KGAB	
CCc1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccccc1	224281899	XPMMDQNCGZDIOW-UHFFFAOYSA-N	571.721	3.424	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	224295465	WKUQTHWTJCNUQQ-KRWDZBQOSA-N	589.471	3.386	0	40	KGAB	
COc1ccccc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(=O)(=O)c1ccccc1	224544574	PQUHNYDYJPVSAM-UHFFFAOYSA-N	509.628	3.039	0	40	KGAB	
C[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224559855	QMVXQNBFIQKNKV-INIZCTEOSA-N	500.448	3.297	0	40	KGAB	
COc1cccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225592212	WDBPSFRDEWZYKY-IBGZPJMESA-N	507.628	3.322	0	40	KGAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4cc(C)on4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1	245230506	SZDPEYXZRDFRRK-LQTVQWNPSA-N	548.640	3.162	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1	260824411	YALANOXMXKEEBZ-HXUWFJFHSA-N	531.675	3.336	0	40	KGAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O	260921065	SRGVHGXMJIVZLL-OAQYLSRUSA-N	503.665	3.349	0	40	KGAB	
NC(=O)C[C@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21	408659705	PCCQCGAEUZESTJ-ZZSBRQPYSA-N	595.410	3.389	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409171846	BVZHUQMUOMXAPU-UHFFFAOYSA-N	573.643	3.404	0	40	KGAB	
CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1	409358818	MEFBCHOJATUROO-IBGZPJMESA-N	536.658	3.301	0	40	KGAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCC[C@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1	585286855	JPVOKHWMKBTRGQ-LJAQVGFWSA-N	608.157	3.288	0	40	KGAB	
O=C1NC2(CCOc3cc(-c4ccccc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1cccs1)CC2	1548890180	MTFZSYAHLLEKCN-NOZRDPDXSA-N	567.733	3.473	0	40	KGAB	
COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)ccc2c1	2648990	IMYIQYRLQNJGFD-NDEPHWFRSA-N	513.554	3.052	0	40	KGAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@@H]1O	4366778	UKCBMOADKGIZCV-FQFFBEATSA-N	509.566	3.036	0	40	KGAB	
CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1-c1ccccc1	4427902	UOFOMNYXNVWBRH-UHFFFAOYSA-N	501.586	3.260	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c(CN(CCc3ccc(OC)c(OC)c3)Cc3nnnn3C[C@H]3CCCO3)cc2c1	6196642	FEYYRSUMGOECTH-XMMPIXPASA-N	548.644	3.354	0	40	KGAB	
COC(=O)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1	6904143	PYZKMOKSKGJQDR-MUAVYFROSA-N	585.617	3.012	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	8407345	MCHMWCRHZYMCHR-IOKRJLGCSA-N	634.448	3.149	0	40	KGAB	
COc1cccc([C@H](C(=O)NC(C)(C)C)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1OC	13029285	IJXWOONAYJOPNF-HOYKHHGWSA-N	509.607	3.112	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1	15229993	AOMZNDSZKYCDRU-UHFFFAOYSA-N	511.619	3.417	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)o2)c1	97956766	FONNRWLFMIKXCD-UHFFFAOYSA-N	546.671	3.461	0	40	KGAB	
COC(=O)c1sc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3Cl)C2=O)c(C(=O)OC)c1C	101479559	RPDKHZYENPXTGZ-OAQYLSRUSA-N	528.370	3.342	0	40	KGAB	
COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3OC)c2)cc1	103020185	DRGDVJPIJFHHSE-UHFFFAOYSA-N	533.628	3.032	0	40	KGAB	
CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	107591662	KWMPICVGWDQLKT-ACCUITESSA-N	550.685	3.086	0	40	KGAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	216016730	PFPQCFQBCWGMJK-UHFFFAOYSA-N	523.596	3.111	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	222511251	YCTHOVZGGVKVRO-DEOSSOPVSA-N	515.582	3.117	0	40	KGAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	224568336	KPFJRQYDCRBMOI-OAQYLSRUSA-N	540.480	3.167	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225077670	PYQWEHIBVKLXEZ-WOJBJXKFSA-N	506.644	3.079	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225493107	ZYVSNLBZLWCTBO-QGZVFWFLSA-N	540.480	3.167	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1	226084042	FFQMWFXEUXXFJH-LXFBAYGMSA-N	563.676	3.249	0	40	KGAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)C1	260734148	GHCRXIPZVAXKHG-IBGZPJMESA-N	503.596	3.039	0	40	KGAB	
CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCCn3ccnc3)CC2=O)cc1	408578718	LSAGAISFNFKWSU-JOCHJYFZSA-N	503.603	3.331	0	40	KGAB	
COCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2C)cc2cc(Cl)ccc21	408581850	UUOIANUJQIMROB-UHFFFAOYSA-N	507.772	3.451	0	40	KGAB	
O=C(NCc1cccnc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1	408680315	QXMQGJXLQQNJFU-UHFFFAOYSA-N	510.591	3.331	0	40	KGAB	
Cc1cc(NC(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)no1	408684947	KNFJSSQUVVEWTC-ZRVAORSPSA-N	527.577	3.772	0	40	KGAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc4c(c3)OCO4)c2=O)=N[C@H]1c1ccc(Br)cc1	408732394	QOHSHYLGSWVLOY-RZXXJPOTSA-N	527.396	3.398	0	40	KGAB	
Cc1cccc(CN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1	408968644	AMVPTAHKMHCMON-UHFFFAOYSA-N	508.021	3.125	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C(=O)O)cc4)c(=O)n32)cc1	409050734	ZCRFPCNFOQAXFX-YJADQXIJSA-N	506.580	3.284	0	40	KGAB	
O=C(O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O	409201074	NMCFTWBKHPBFAT-QGMBQPNBSA-N	549.355	3.359	0	40	KGAB	
CC(C)(C)CN1C[C@@H]2C[C@H]1C(=O)NC[C@H]1O[C@H](CCOc3cc(-c4ccccc4)ccc3C(=O)N2)CC[C@@H]1O	514287484	FWMXFRTZOBYZJZ-WKRKAGLOSA-N	535.685	3.380	0	40	KGAB	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@H]43)[C@H]21	524731049	INGHYZKZWLBSHT-QMYCNIPISA-N	572.662	3.458	0	40	KGAB	biogenic
O=S1(=O)C[C@H](O)[C@@H](N(c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)S(=O)(=O)c2ccc(Br)cc2)C1	575420500	CGLPQKILSVNXCB-VXKWHMMOSA-N	680.418	3.366	0	40	KGAB	
O=C1CN(C(=O)c2cnco2)CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](Cc2ccccc2)N1	643556909	RZZRCVNSSIWTOQ-HXUWFJFHSA-N	510.978	3.100	0	40	KGAB	
COc1ccc(CNC(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)COc3ccccc3C(=O)N2)cc1OC	643584135	GFMULYPXZYQOBS-AYRHNUGRSA-N	610.752	3.305	0	40	KGAB	
COc1cc(CNC(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)COc3ccccc3C(=O)N2)cc(OC)c1	643584784	SKSVITPOZCXUMJ-MXSCXNJPSA-N	610.752	3.305	0	40	KGAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NC2CCCC2)CCC(=O)N[C@@H](Cc2ccccc2)C1=O	643912831	BMMKYMDRLVJMSE-SVBPBHIXSA-N	562.711	3.373	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1	931265	WCBSKTSGCRQAAX-UHFFFAOYSA-N	505.584	3.247	0	40	KGAB	
CCOc1ccc(CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1	933262	XUHLRSZMLLGYEX-QFIPXVFZSA-N	510.678	3.486	0	40	KGAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2c1CCN(C(C)=O)C2	3007254	IXTKEPZPTGWHGV-HZPDHXFCSA-N	533.672	3.358	0	40	KGAB	
COCCNC(=O)[C@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)cc(C)c1	6193921	XWKIXAFKTLEMAV-QHCPKHFHSA-N	532.626	3.140	0	40	KGAB	
CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C2CC2)cc1	13496993	CYMSGRSTAQPUCF-HXUWFJFHSA-N	505.662	3.432	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1	30757232	NYLNOIROPZGMBO-UHFFFAOYSA-N	506.631	3.122	0	40	KGAB	
COc1cc([C@@H](C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)[C@H]2COc3ccccc3O2)cc(OC)c1OC	38141509	DJHJBSJEMNMGQL-WDYNHAJCSA-N	597.709	3.203	0	40	KGAB	
COCc1nn2c(ncc3c(=O)n(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc32)c1-c1ccccc1	40396493	XWQIFRHSLFTYES-UHFFFAOYSA-N	515.526	3.267	0	40	KGAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1	59838266	PCNLEMPYCPYBCG-AREMUKBSSA-N	541.695	3.067	0	40	KGAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	60060119	QUGPONSZADSINC-UHFFFAOYSA-N	536.459	3.191	0	40	KGAB	
COC(=O)Cn1c2c(sc1=O)[C@H](c1cc3c(c(OC)c1OC)OCO3)CC(=O)N2c1ccc(F)cc1	66089747	OZXQTXZJPOTYGR-HNNXBMFYSA-N	516.503	3.168	0	40	KGAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O	70700392	YVCBSDQKMXLUPC-BQMULWJUSA-N	534.572	3.431	0	40	KGAB	biogenic
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3c(Cl)cccc3C(F)(F)F)c2)CC1	72138484	XTFSUXBYINNITM-UHFFFAOYSA-N	547.939	3.007	0	40	KGAB	
Cc1cccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)Nc2ccc(F)cc2)c1	97985084	XLKLUMLJUVVFIP-UHFFFAOYSA-N	624.720	3.397	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(Br)cc3)S(=O)(=O)c3ccccc3)CC2)cc1	100076074	OBHGGCXFZXAMIB-UHFFFAOYSA-N	592.537	3.486	0	40	KGAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccn(OCc4ccc(F)cc4)c3=O)cc2)n1	100911782	ABMBPBVIFXRTNP-UHFFFAOYSA-N	523.546	3.076	0	40	KGAB	
N=C1C(C(=O)N2CCCC2)=C(NCCc2ccccc2)S[C@H]1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	102503053	VZKHQBKRZBQTHS-RUZDIDTESA-N	567.737	3.211	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	103014608	IYIIKRAXRSDEOQ-UHFFFAOYSA-N	572.105	3.187	0	40	KGAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cc(C)cc(C)c3)S(=O)(=O)c3ccccc3)CC2)cc1	113634005	RQMWZAOLRBBFJY-UHFFFAOYSA-N	541.695	3.340	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	222724810	NGENQFWGKSVXHX-IBGZPJMESA-N	519.664	3.110	0	40	KGAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223206455	CDWPFAXRMJUEJJ-HSZRJFAPSA-N	502.681	3.330	0	40	KGAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)cc1	224247766	ZWCZSCJTWMVMCD-UHFFFAOYSA-N	524.481	3.107	0	40	KGAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1	224389461	HHZRWGXXBRAGBA-UHFFFAOYSA-N	577.769	3.031	0	40	KGAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224890435	WRLKIKLYCNHSJO-QHCPKHFHSA-N	533.691	3.358	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225373627	SOJXDJBXVIXRFV-JOCHJYFZSA-N	540.082	3.457	0	40	KGAB	
CCOc1ccc([C@H](C)NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1OCC	225504650	ZOKAWOILESAZLW-IBGZPJMESA-N	520.648	3.324	0	40	KGAB	
CCCCC[C@]1(O)CCN(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)C[C@@H]1Oc1ccccc1	257332608	XYACKIROFKKOAN-XCZPVHLTSA-N	545.702	3.111	0	40	KGAB	
COc1ccc(OC)c(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1	408687158	OJGRFGJKVZISQS-PAIGMYNKSA-N	526.545	3.078	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	408986032	ONKLKUBQBUXZAT-FCKOQQNDSA-N	538.622	3.223	0	40	KGAB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)Nc5ccc(C)cc54)c(=O)n32)cc1	409122053	YKZKCBAPSKFNEY-ZHHPLPSFSA-N	517.607	3.216	0	40	KGAB	
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)[C@@H](C)C2)CC1	618257164	SSJXLMOJXDVAHA-AWEZNQCLSA-N	535.036	3.468	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2CC)cc1	920622	WORWHNFKUQEHGP-UHFFFAOYSA-N	517.633	3.455	0	40	KGAB	
Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc12	1382053	FRLDDPRAMDOQHR-NDEPHWFRSA-N	553.623	3.409	0	40	KGAB	
CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	5767872	HKBCLKRVQCJQGZ-DGFGWOKJSA-N	616.763	3.393	0	40	KGAB	
COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1OC	6162726	JFKFEONCHOVXAW-QHCPKHFHSA-N	552.657	3.069	0	40	KGAB	
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccccc1	12635246	XIVWATUYXIEYTG-UHFFFAOYSA-N	519.689	3.111	0	40	KGAB	
CCCCNC(=O)COC(=O)c1ccccc1SCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	13110060	LCHSEMVOVAHELH-UHFFFAOYSA-N	510.616	3.288	0	40	KGAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCN(c4cc(C)ccc4C)CC3)cc2c1	19973320	ZEEIDXLLRJWHSJ-SANMLTNESA-N	517.634	3.088	0	40	KGAB	
COc1ccccc1N1CCN(C(=O)c2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)nc2)CC1	20274909	OOCLZMDIAUXHGD-UHFFFAOYSA-N	515.614	3.024	0	40	KGAB	
Cc1c(NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c(=O)n(-c2ccccc2)n1C	26113108	YHWJISUYYNYPSN-XMMPIXPASA-N	518.595	3.221	0	40	KGAB	
Cn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCC(=O)Nc3cc(F)ccc3F)nnc12	33256839	JEFHOBAWZQYVHA-UHFFFAOYSA-N	512.542	3.263	0	40	KGAB	
COc1cc([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)ccc1O	100922177	AZTMICGQYOXXIX-GVMWITMFSA-N	544.651	3.269	0	40	KGAB	
COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OCOc1ccccc1[C@H]1NC(=S)NC(C)=C1C(=O)OC	100926342	LJHOSNRFWCMFGD-DHIUTWEWSA-N	568.677	3.034	0	40	KGAB	
Cc1ccc(NC(=O)[C@H](CCC(N)=O)NC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCCC1	102777608	CFBBUGROLDIMHB-NRFANRHFSA-N	535.066	3.216	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1	102898086	UYUDXDPCAPYRKY-UHFFFAOYSA-N	556.635	3.478	0	40	KGAB	
Cc1ccc(C)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)S(=O)(=O)N(C)C)c1	113491485	HHALTIDWLZZZCT-UHFFFAOYSA-N	534.635	3.495	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)c2ccccc2O1	222644522	RONOSVDPLYAHJN-HOYKHHGWSA-N	510.568	3.072	0	40	KGAB	
COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1	223254208	XHRGDMMEFWJDAM-MGBGTMOVSA-N	648.826	3.157	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223904403	BLTBAWPERDQBKN-OAHLLOKOSA-N	544.457	3.084	0	40	KGAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224005593	AEAUAAHYXBGJQH-SANMLTNESA-N	565.692	3.390	0	40	KGAB	
C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	224303163	PQYVWSDOEIPQFM-MRXNPFEDSA-N	564.513	3.128	0	40	KGAB	
CC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224492367	NLSSSZUAXHSACD-DEOSSOPVSA-N	504.649	3.358	0	40	KGAB	
CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224753316	LFZDMBYLKIDASA-VWLOTQADSA-N	551.665	3.346	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225035831	OVZWUQLBUYULKV-FQEVSTJZSA-N	519.664	3.194	0	40	KGAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1	225186636	HRUDHAUFSOZPHH-NRFANRHFSA-N	509.628	3.444	0	40	KGAB	
C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225189340	LFPIVTAHLOSIIJ-QGZVFWFLSA-N	562.486	3.460	0	40	KGAB	
O=C(NC[C@@H]1COc2ccccc2O1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1	225268597	IECPJAYZIHILHV-HXOBKFHXSA-N	500.960	3.253	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225493043	IRFKKUBIHSWATO-QGZVFWFLSA-N	540.480	3.167	0	40	KGAB	
CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)ccc21	225695487	OGHZVACVSPTRTK-UHFFFAOYSA-N	511.647	3.067	0	40	KGAB	
CCCCCn1c(COc2ccc(C)cc2)nnc1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	248249066	IDHMNZSPRJRTPO-NWWWPDLMSA-N	620.725	3.104	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	261010345	UDSDWXSUFUFMFI-IRLDBZIGSA-N	503.665	3.492	0	40	KGAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)cc(OC)c4O)c(=O)n32)cc1OCC	408940679	VGZLMMPPFARPCQ-PBDXZUMESA-N	589.464	3.292	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccccc1OC	409191204	DIQRWSITUKSOBU-HOGKFDNTSA-N	582.476	3.306	0	40	KGAB	
COc1ccc(-n2nnc(C(=O)N3CCN(c4ncccn4)CCCN(C(C)=O)c4ccccc4C3)c2C)cc1	643554500	KRCPJEFMMVVJNQ-UHFFFAOYSA-N	540.628	3.280	0	40	KGAB	
Cn1c([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)nc2ccccc21	1341907	NBLXBEUZRNDHKN-ONOMSOESSA-N	581.633	3.112	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccc(F)cc1	6821023	YNHXUUIEYSECMC-OAQYLSRUSA-N	510.570	3.367	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	9310492	SYRNENNMJWMZLZ-AQIZGWBQSA-N	520.607	3.431	0	40	KGAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3ccccc3)CC1)n2CCSc1nc2ccccc2s1	9392038	UKFXTQQLTWKQFP-UHFFFAOYSA-N	519.656	3.152	0	40	KGAB	
COC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)cc1	9519882	DORFLUQBZBXQIJ-UHFFFAOYSA-N	511.600	3.099	0	40	KGAB	
CC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	13565593	JORHNKJQVCKFKF-NRFANRHFSA-N	511.566	3.031	0	40	KGAB	
COc1ccc(CCNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1OC	32727072	BDLHMZKBCCQAQP-QHCPKHFHSA-N	524.643	3.489	0	40	KGAB	
Cc1ccc(NC(=O)/C=c2\s/c(=C\c3ccc(Cl)cc3)c(=O)n2CC(=O)N2CCC(C)CC2)cc1	33479917	RQFOAGTVSRMQQV-ZPAKJONZSA-N	510.059	3.378	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2C)cc1	36092222	XMDHJOUXCXEOJM-UHFFFAOYSA-N	514.673	3.343	0	40	KGAB	
O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F)Nc1ccc(Br)cc1	59671398	OGTLUUXAAJEMGM-WBVHZDCISA-N	516.389	3.441	0	40	KGAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl	59929565	MBGRJMMLFMRECK-XMMPIXPASA-N	572.083	3.311	0	40	KGAB	
COc1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1S(=O)(=O)N1CCOCC1	60028187	WBOXAWNGPCSPJN-UHFFFAOYSA-N	566.057	3.423	0	40	KGAB	
O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)OCC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1	89841018	HHNZUUICOWVJCZ-NJTIBFSMSA-N	525.652	3.394	0	40	KGAB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	97959663	QRFUKABBSMKAAZ-LMSRTUJASA-N	581.691	3.147	0	40	KGAB	
CCOC(=O)c1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(OC)cc4)n3n2)cc1	97990177	SXEDIIGAOSBXRG-UHFFFAOYSA-N	534.598	3.013	0	40	KGAB	
COc1cc(NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)cc2ccccc12	100074277	VIKZFDLJVQIARV-FAQZDJIUSA-N	629.714	3.200	0	40	KGAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(C(=O)NC(C)C)c3)cc2)c1	100094701	XJBGOJINDKCXHC-UHFFFAOYSA-N	563.654	3.452	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	100533987	JBGLMRSBKUBVLW-OFHGOEMBSA-N	587.448	3.307	0	40	KGAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)CC1	100774150	OIAHDQSEULDJQY-RDGPPVDQSA-N	501.690	3.171	0	40	KGAB	
O=C(NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21)c1ccc(Br)o1	101007966	MTVSUNUXIIJPHT-UHFFFAOYSA-N	521.169	3.189	0	40	KGAB	
O=C(CCCCCn1c(=O)c2sccc2n(CC(=O)NC[C@H]2CCCO2)c1=O)NCc1ccccc1Cl	101319078	FFLKKHQBJRHPKQ-LJQANCHMSA-N	547.077	3.050	0	40	KGAB	
COc1ccc(CN2CCN(c3ncc(S(=O)(=O)c4ccc(C(C)C)cc4)c(N)n3)CC2)c(OC)c1OC	102433377	JJSPKBQWIBWDDO-UHFFFAOYSA-N	541.674	3.363	0	40	KGAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1	103048391	LYYXOWKXACICTE-UHFFFAOYSA-N	578.757	3.289	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)cc2)cc1	108860586	DPWVEYWTMFUYMZ-WYEJZRMESA-N	545.658	3.333	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	222606253	NJBGRJPILBNJFY-ZDUSSCGKSA-N	523.936	3.427	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1	222785143	NJEXUFBCUWVKBI-FQEVSTJZSA-N	555.653	3.071	0	40	KGAB	
COc1ccc(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1S(=O)(=O)N1CCCC1	222905167	PSHTZKNNNWAHPT-SANMLTNESA-N	549.649	3.246	0	40	KGAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222932300	YHOZWLHKJILVCF-XMMPIXPASA-N	516.708	3.291	0	40	KGAB	
COc1ccccc1N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O	223758148	KJQKBIKTMJTONS-UHFFFAOYSA-N	509.650	3.055	0	40	KGAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1	224029549	NMYOESWUOBRBQV-KRWDZBQOSA-N	540.082	3.455	0	40	KGAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	224066265	QGPBIBLKFZXPNI-MRXNPFEDSA-N	500.448	3.355	0	40	KGAB	
CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccc(CN4CCCCC4)cc3)c2)CC1	224527282	HKHQZJDGZDKPCM-UHFFFAOYSA-N	505.084	3.192	0	40	KGAB	
CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225204565	VUOJTWBTHQYVDP-QFIPXVFZSA-N	515.607	3.227	0	40	KGAB	
Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)ccc1NS(C)(=O)=O	225448219	SDGLECBYLVAVGZ-PKTZIBPZSA-N	522.660	3.260	0	40	KGAB	
CS(=O)(=O)N(CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21)Cc1ccc(Cl)cc1	226050112	UKKBYOKMNJOUEL-DEOSSOPVSA-N	528.030	3.212	0	40	KGAB	
COc1ccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)(C)C)cc1	260776228	JPZAIPRWLPTCKZ-HXUWFJFHSA-N	503.665	3.428	0	40	KGAB	
COc1cccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1	260820260	WIXNIRMBGHGXPF-LJQANCHMSA-N	519.639	3.467	0	40	KGAB	
CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	260878470	BRLJCFICAMYCPD-IRLDBZIGSA-N	503.665	3.226	0	40	KGAB	
O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCCN1CCOCC1	408623439	QSOQZVBTIVRGKT-UHFFFAOYSA-N	500.448	3.023	0	40	KGAB	
Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2)c1	408679110	IKBNBAIEOYGQEK-UHFFFAOYSA-N	534.685	3.433	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2OC)cc1	409026877	CVNNIGIKCBSREL-UHFFFAOYSA-N	509.628	3.244	0	40	KGAB	
CCOC(=O)COc1c(I)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1I	409401361	SUMNJLLYRGBMCE-NVNXTCNLSA-N	680.189	3.310	0	40	KGAB	
CCOc1ccc(CCCNC(=O)[C@@H]2CCC(=O)N[C@H](CC(C)C)C(=O)N(C)CCOc3ccccc3C(=O)N2)cc1OC	643568671	CKYZFAXBYKNUIR-IZZNHLLZSA-N	610.752	3.103	0	40	KGAB	
O=C1N[C@@H]2CCN(CC(=O)N3CCN(c4ccccc4F)CC3)C[C@@H]2CC=CCC2(CCOCC2)C(=O)N[C@H]1Cc1ccccc1	1615128569	TXFLTNCEQBRQQS-NBZVVWIMSA-N	631.793	3.155	0	40	KGAB	
CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1=O	2627301	RAVCPHAYBPWJRN-UHFFFAOYSA-N	534.642	3.063	0	40	KGAB	
NC(=S)[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	5664029	CKTMVNDDGTXBJC-CWBXHPNXSA-N	505.548	3.348	0	40	KGAB	
O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1)NCc1ccccc1	6446214	PHCCQDZKMMBCLG-UHFFFAOYSA-N	549.678	3.364	0	40	KGAB	
O=C(Cn1c(=O)n2nc(-c3cccc(F)c3)nc2c2ccccc21)N1CCN(c2ccc(F)cc2)CC1	8601974	RLOYKOUCSAMCAB-UHFFFAOYSA-N	500.509	3.338	0	40	KGAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CCC(=O)OCCc3ccccc3)cc2)no1	12136934	KXYMUYDOCFOSKW-UHFFFAOYSA-N	516.601	3.163	0	40	KGAB	
CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1	12480161	ICAWUVRRZJUQEF-WXVAWEFUSA-N	517.586	3.488	0	40	KGAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCN(c4cc(C)ccc4C)CC3)cc2c1	20082359	RZXBZWYTVSJUTB-SANMLTNESA-N	501.635	3.252	0	40	KGAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1	57595013	TZGIIEAHLGUHGX-XMMPIXPASA-N	524.622	3.402	0	40	KGAB	
CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)ccc1Cl	102973394	MNYFIALATFTSLW-UHFFFAOYSA-N	539.053	3.114	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(I)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	164853005	MFZHFWCVGYUDPR-WHMKARLCSA-N	643.253	3.487	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1	222425293	FZAKVSTXXDUPDX-OAQYLSRUSA-N	537.638	3.125	0	40	KGAB	
COc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(Cl)cc2)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	222778699	FYZDIQFEVWDRMA-QFIPXVFZSA-N	616.136	3.482	0	40	KGAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223254766	ZQTFYLYJGAUJAH-LJQANCHMSA-N	507.628	3.324	0	40	KGAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223387184	JJOMWFNXDSDYGM-HSZRJFAPSA-N	540.041	3.261	0	40	KGAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223698574	PJHHLVGFLYKYSA-HNNXBMFYSA-N	530.872	3.422	0	40	KGAB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O	224411217	XTQGYPVKMOIXDS-QFIPXVFZSA-N	588.148	3.263	0	40	KGAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224737622	ILHPTFRLMGTOGX-NRFANRHFSA-N	531.675	3.256	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	225530731	KNSIXSKNJPRRQI-SANMLTNESA-N	507.656	3.456	0	40	KGAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225625842	BLDIHKFZVMGSFZ-DEOSSOPVSA-N	514.047	3.492	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)s1	225799626	FOYIZXDNGFRJBP-SFHVURJKSA-N	534.641	3.015	0	40	KGAB	
COC(=O)[C@H]1CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)c2ccccc2O1	226049400	FKFFMJVDCVCZOX-HSZRJFAPSA-N	510.568	3.166	0	40	KGAB	
COc1ccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	260813262	VGBYLYQIPIRHLW-HXUWFJFHSA-N	503.665	3.410	0	40	KGAB	
CCOc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)cc1	408658905	RXIUZRDLXIVWTD-JOCHJYFZSA-N	515.566	3.279	0	40	KGAB	
Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(C(=O)OCC(=O)c5ccccc5)cc4)cc3C2=O)s1	408684101	JNJCEASQRWCRDZ-UHFFFAOYSA-N	584.566	3.482	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)c(=O)n2[C@H]1c1cccs1	409156587	GOOGRZHOKPGHDX-KECXRQEKSA-N	645.759	3.243	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@@H]1c1cccs1	409158618	RQJGDGYNNGUBRY-RJFKIUDMSA-N	560.701	3.437	0	40	KGAB	
CC(C)N1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cn3cnc4ccccc4c3=O)CCO2)C1=O	643555777	BPSWDETXFSCPFJ-SSEXGKCCSA-N	532.641	3.037	0	40	KGAB	
COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)cc(OC)c1OC	631441	AGHUOVWNGCFLGM-JCAJYURWSA-N	514.625	3.274	0	40	KGAB	
COc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cc1OC	933769	VEHMVXSISKDVJE-HXUWFJFHSA-N	550.655	3.145	0	40	KGAB	
NS(=O)(=O)c1ccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)cc1	960068	CNHVPOYANZFEGM-UHFFFAOYSA-N	510.959	3.018	0	40	KGAB	
Cc1ccc(S(=O)(=O)NCc2nnc(NC(=O)c3ccccc3I)s2)cc1	1057424	RVUOAMROJLFZLR-UHFFFAOYSA-N	514.370	3.182	0	40	KGAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1Cl	1819034	UNUFEFGDNSZXOU-YMSBRDKKSA-N	557.024	3.012	0	40	KGAB	
CCOC(=O)c1sc(NC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)c(C(=O)OCC)c1C	2660857	MTXZBHWSSVINIC-RKNYENMMSA-N	507.609	3.485	0	40	KGAB	
O=c1nc(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)[nH]c2c1nnn2Cc1ccc(Cl)cc1Cl	6161815	NMQODMBGVYJMLO-UHFFFAOYSA-N	577.450	3.209	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)o1	12706255	OEBVTYTVVQLKPI-WIOPSUGQSA-N	518.549	3.450	0	40	KGAB	
COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1	22246888	TXNRQQDEMLIZLU-VWLOTQADSA-N	507.656	3.238	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1	30862366	IFTAFFWVDUMIDT-UHFFFAOYSA-N	514.629	3.450	0	40	KGAB	
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC	95803173	UXOWGYHJODZGMF-NDBXHCKUSA-N	551.769	3.294	0	40	KGAB	in-vitro
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3nccs3)c(=O)cc1[C@@H](NC(C)=O)CC2	96222634	KGFKFOBBETVZNM-SFHVURJKSA-N	524.599	3.370	0	40	KGAB	biogenic
CCOC(=O)C[C@H]1C(=O)NCCN1C[C@H]1C(=O)C2(c3ccccc31)N(Cc1ccccc1)CCN2Cc1ccccc1	97965936	ZCTSFEOWFIXHEF-DGPALRBDSA-N	566.702	3.277	0	40	KGAB	
NC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1N	100323946	AVDLLXDDPZNQGQ-HSZRJFAPSA-N	533.585	3.369	0	40	KGAB	
O=C(NCc1ccc(N2CCCC2=O)cc1)c1csc(S(=O)(=O)NCc2ccc(N3CCCC3=O)cc2)c1	102805776	LDILMGSMHNQBFE-UHFFFAOYSA-N	552.678	3.410	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1	215917719	UHPMVGGSYGJMEJ-UHFFFAOYSA-N	532.619	3.202	0	40	KGAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222475094	ZLLXHTJINSJQQU-QFIPXVFZSA-N	519.664	3.110	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	222535996	VLLAJMPXWAHVLR-HYBUGGRVSA-N	561.701	3.345	0	40	KGAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	222867120	GXEGOHPIIOKFAB-KRWDZBQOSA-N	529.581	3.424	0	40	KGAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224594554	MZZPPIUKIVIMCH-RUZDIDTESA-N	515.676	3.490	0	40	KGAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225244998	KIXKBGBSRUGJKQ-JOCHJYFZSA-N	527.062	3.426	0	40	KGAB	
CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225367320	KPCNUJWETKIEEV-HSZRJFAPSA-N	511.644	3.130	0	40	KGAB	
COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1OC	260782193	KQTYTHVPGILIKT-GOSISDBHSA-N	535.638	3.085	0	40	KGAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)cc(C(=O)OC)c1	408581930	BBLPPWYTRRMYJQ-UHFFFAOYSA-N	524.979	3.152	0	40	KGAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1ccc(Br)c(Cl)c1	408659976	UFGKFZQAVGDOKZ-LLVKDONJSA-N	529.174	3.431	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408826979	LWHZBASMMMQEJB-WPUHHHFCSA-N	550.633	3.057	0	40	KGAB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408828427	MNNGQYQKOHJFJD-NZRLAXAZSA-N	600.649	3.416	0	40	KGAB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1	409016052	BHIYOUYQOSDUCG-HWWLORTCSA-N	572.643	3.298	0	40	KGAB	
Cc1csc(CCCNC(=O)[C@@H]2CCC(=O)NC3(CCCC3)C(=O)N[C@H](C(C)C)COc3ccccc3C(=O)N2)n1	643571538	DVJYEBUFCNMWSY-GOTSBHOMSA-N	583.755	3.041	0	40	KGAB	
O=C(CN1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)NCc1ccc(F)cc1	2037879220	GHMQKYPBQIMXAU-MKYKQAKUSA-N	576.713	3.123	0	40	KGAB	
Nc1c(C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nnn1-c1ccc(C(F)(F)F)cc1	2087173734	NMTWAQSMEUUHAI-UHFFFAOYSA-N	585.518	3.318	0	40	KGAB	
COc1cc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCCc4ccccc43)c(=O)[nH]c2cc1OC	6136451	HRBVAHLODVEBFA-CLOONOSVSA-N	502.575	3.253	0	40	KGAB	
CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N	6462259	LOVDHILVFWJVAL-FQEVSTJZSA-N	527.603	3.143	0	40	KGAB	
COc1ccccc1N(C[C@H](O)CN(c1ccccc1C)S(C)(=O)=O)S(=O)(=O)c1ccccc1	8753962	OVBOUXYOOLZFRZ-HXUWFJFHSA-N	504.630	3.026	0	40	KGAB	
O=C(NC[C@@H]1CCCO1)[C@H](c1cccs1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCC1	12471120	IXVNMHKBGZUMBO-UWJYYQICSA-N	500.650	3.271	0	40	KGAB	
Cc1ccc(-c2nnn(CC(=O)N(CCCO)[C@H](C(=O)NCCC(C)C)c3ccc(Cl)cc3)n2)cc1	12479689	JTTAFAVAOSNPDZ-DEOSSOPVSA-N	513.042	3.417	0	40	KGAB	
CC(C)C[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSCN2C(=O)OC(C)(C)C)CC1)C(=O)O	12887009	IAGCYIUHTJNDNX-NHCUHLMSSA-N	533.691	3.472	0	40	KGAB	biogenic
CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1	12999362	DHFACDGNHMBTEX-UHFFFAOYSA-N	500.665	3.494	0	40	KGAB	
COc1ccc(/C(NCCc2cnc[nH]2)=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1	25180428	UKXMNXRTNZFGAK-FMQUCBEESA-N	510.348	3.007	0	40	KGAB	
COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	59838428	QFIJBMHMWBXLJC-XMMPIXPASA-N	592.139	3.339	0	40	KGAB	
O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1	60018206	OKMPKZHLSAPYIV-UHFFFAOYSA-N	542.683	3.496	0	40	KGAB	
COC(=O)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)cc1	100337384	RVJWTVGHWQFBKC-IDISGSTGSA-N	545.571	3.427	0	40	KGAB	
O=C(CCCCCn1c(=O)c2sccc2n(CC(=O)NC2CCCCC2)c1=O)NCc1ccc2c(c1)OCO2	101319093	YMRTYQHEELVFKO-UHFFFAOYSA-N	554.669	3.279	0	40	KGAB	
COc1ccc(OC)c(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)Cc2ccccc2)c1	106377400	BTBPICBWWWBSPN-UHFFFAOYSA-N	509.628	3.244	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	111461345	PNPZQQIGDZVTFO-YOGOOIESSA-N	547.427	3.479	0	40	KGAB	
O=C(NCCCCCCNC(=O)c1ccc2c(c1)OCCOCCOCCOCCO2)c1ccc2c(c1)OCCOCCOCCOCCO2	150613520	HNXAZFHWCWFAEN-UHFFFAOYSA-N	704.814	3.049	0	40	KGAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(=O)(=O)c2ccccc2)cc1	215927621	VZBCYUOCNGRPAT-UHFFFAOYSA-N	567.649	3.428	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	222582604	FPVIGBGBYAALMQ-HYBUGGRVSA-N	503.665	3.226	0	40	KGAB	
COc1ccc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1S(=O)(=O)N1CCCCCC1	222927610	MVLOAMIHFRGYKN-UHFFFAOYSA-N	509.650	3.071	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	223032904	MDQKFBBHXVKPNB-IBGZPJMESA-N	510.454	3.077	0	40	KGAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1	223378595	XIQNQGLOGVJIBW-SANMLTNESA-N	539.654	3.453	0	40	KGAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223602253	GSEFXZZXPORVQZ-NRFANRHFSA-N	507.628	3.322	0	40	KGAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	224262570	VWNRCYHVZYDGAI-QFIPXVFZSA-N	503.665	3.493	0	40	KGAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224301171	IVBPGKINVYPKCH-IBGZPJMESA-N	535.638	3.290	0	40	KGAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cc(C)ccc2C)cc1	224438407	JEWBMYRBFYSYTP-UHFFFAOYSA-N	601.747	3.023	0	40	KGAB	
Cc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCCC1	224692667	IZDVVBLYPJHVIL-NRFANRHFSA-N	543.686	3.398	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225264724	FBAWSQYODRMQTB-HUUCEWRRSA-N	526.442	3.470	0	40	KGAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	225493836	DTMMEQCBYSYEFN-OAHLLOKOSA-N	546.434	3.437	0	40	KGAB	
O=C(NCc1nc(-c2cccc(Br)c2)no1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1	225515425	AJYRDJDQLNQWMP-INIZCTEOSA-N	505.394	3.216	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225655609	XBLMAJRUVIESGL-AUSIDOKSSA-N	506.644	3.161	0	40	KGAB	
C/C=C(/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@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C	263595016	DBXFAPJCZABTDR-ZMTDSENHSA-N	831.912	3.388	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408769011	KYAWVBDOBUJYFS-WNOXZJQASA-N	589.464	3.292	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408823619	FMSBZZXZUAEYPL-YMSBRDKKSA-N	536.606	3.049	0	40	KGAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)C2CCCCC2)cc1OC	408893898	OEEKORDJMNZRSB-UHFFFAOYSA-N	531.675	3.385	0	40	KGAB	
CCOC(=O)COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cc(Cl)ccc1OC)C(C(=O)OC)=C(C)N=2	408934810	DBIVNEJOPGDGCV-MVQVQHCTSA-N	557.024	3.012	0	40	KGAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(OCC(=O)OC)c(OC)c3)c2=O)=N1	409039197	WOYSNNKUKKCUKV-BXDIUNCMSA-N	557.024	3.012	0	40	KGAB	
CN(CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C)C(=O)CN1CCCCCC1=O	643559539	QDXVXYGJLWIJQI-DEOSSOPVSA-N	528.694	3.180	0	40	KGAB	
CC(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	643576326	UVHUVQUMENFOLL-WSZLSEGOSA-N	687.813	3.175	0	40	KGAB	
COc1ccc(CCNC(=O)[C@H]2Cc3cc(NC(C)=O)ccc3N3C[C@H]4C[C@H](c5cccc(=O)n5C4)[C@H]23)cc1	1547208482	JBIRELLIOPGNDL-RVSRZYBWSA-N	526.637	3.339	0	40	KGAB	
Cc1c(NS(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCCc4ccccc43)c2)c(=O)n(-c2ccccc2)n1C	3289119	ZGCLGHGYAZVDRP-UHFFFAOYSA-N	560.632	3.421	0	40	KGAB	
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccc(F)cc3)C2)cc1	4150079	YKHHMXZCDATLBG-PKOBYXMFSA-N	524.574	3.006	0	40	KGAB	biogenic,in-vitro
O=C(COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1)NC(=O)Nc1ccc2c(c1)OCCO2	6144790	IKZMAGXSWOUNAB-SDNWHVSQSA-N	537.550	3.376	0	40	KGAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccccc1)N1CCN(c2ccc(F)cc2)CC1)OCO3	6446378	WBQWKBUEOAANKC-HHHXNRCGSA-N	539.571	3.342	0	40	KGAB	
COc1ccc(OC)c([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)c1	6924642	MCAKPLZFNCUCSP-JOCHJYFZSA-N	541.605	3.427	0	40	KGAB	
Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)s2)c1	9365110	KYTMSNYFIUWNRI-UHFFFAOYSA-N	505.647	3.388	0	40	KGAB	
O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	12600008	WSYSQAVQEPBFEY-UHFFFAOYSA-N	503.964	3.152	0	40	KGAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)c1	12659135	BJCACCQONYDYDB-UHFFFAOYSA-N	511.025	3.324	0	40	KGAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	20455491	INGKDWJFODYHET-HNNXBMFYSA-N	509.009	3.329	0	40	KGAB	
CC(C)(C)OC(=O)CCOCC(CO)(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C	36455410	WVGDIZFVGPDHFP-UHFFFAOYSA-N	520.660	3.210	0	40	KGAB	in-vitro
CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N(Cc2ccccc2)C(C)C)CC1	67336897	JPPKFBDJBZOVTN-UHFFFAOYSA-N	525.675	3.381	0	40	KGAB	
COc1ccc(C2=NN(C(=O)CN3N=N[C@@H]4C(=O)N(c5cccc(F)c5)C(=O)[C@@H]43)[C@@H](c3ccco3)C2)cc1OC	102848780	JAKGSZFHAWFAGP-BTZRARBUSA-N	546.515	3.107	0	40	KGAB	
Cc1cc(I)ccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(I)cc2C)CC1	150390424	DMJZXDPEGQZNPY-UHFFFAOYSA-N	646.310	3.208	0	40	KGAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	223185819	VLGZKGBXHDEPQJ-OVQGTLEDSA-N	518.452	3.422	0	40	KGAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C(=O)NCCCO)c2ccccc2)cc1	223306877	WXRZIAOLDDGQTE-NDEPHWFRSA-N	537.682	3.186	0	40	KGAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223849855	ZITCBXVUPGMVFC-OAHLLOKOSA-N	546.473	3.330	0	40	KGAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224228136	RHQARRCRVUESJD-GOSISDBHSA-N	538.066	3.067	0	40	KGAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2ccccc2)cc1	224551604	JZCMUMBMZSCAML-UHFFFAOYSA-N	523.655	3.429	0	40	KGAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)s1	225852977	GLDPSQIWPLZZCF-UHFFFAOYSA-N	566.683	3.271	0	40	KGAB	
CCN(CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(OC)c(C)c1	226070524	IEMJLKRQRSXJMP-SANMLTNESA-N	537.638	3.125	0	40	KGAB	
CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CN2CCOCC2)CC[C@@H]1Oc1cccc(Cl)c1	257333860	YDKBZUQUWZHESF-DHLKQENFSA-N	500.039	3.317	0	40	KGAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409017570	MJSIVZPOTMCAKS-YOKWNPFVSA-N	529.014	3.478	0	40	KGAB	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C3\C(=O)Nc4ccc(C)cc43)c2=O)=N1	409110699	FYVAKOWZFHDTKN-AGGMBTAESA-N	507.999	3.471	0	40	KGAB	
CC(=O)Oc1ccc(C(=O)COC(=O)c2cccc(C(=O)OCC(=O)c3ccc(OC(C)=O)cc3)n2)cc1	409183988	VRXFTSDHGQNYBX-UHFFFAOYSA-N	519.462	3.012	0	40	KGAB	
Cc1nccc([C@H]2CCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)n1	643558198	HHRMZLPWUZIEEJ-RUZDIDTESA-N	505.663	3.452	0	40	KGAB	
COc1ccc(CCNC(=O)[C@@H]2CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)cc1	643576464	KEJHFCLSEIHEFT-ZDCRTTOTSA-N	699.849	3.042	0	40	KGAB